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- From: Davide Sangalli <davide.sangalli@gmail.com>
- To: forum@abinit.org
- Subject: [abinit-forum] Set ngkpt and istwfk in the input...possible BUG ?
- Date: Wed, 8 Jul 2009 16:57:08 +0200
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Hi, thanks for the answers. It seems to work.
I say seems because in the .out file the value of istwfk is always reported as beeing 0 for most of the kpts. Anyway I guess this is a possible BUG of ABINIT. In fact if I explicitly set istwfk to 0 my run interrupt as I'm trying to print a KSS file
I attach the out,log and input files of both run (the one which is ok but where istwfk is reported in the output to be 0 for may k-points and the other which crashes)
Hope it helps.
Regards,
Davide
On Wed, Jul 8, 2009 at 10:12 AM, Emmanuel Arras <emmanuel.arras@cea.fr> wrote:
you can run it with istwfk 1
it will crash and give you the right number at the end of the log file.
Davide Sangalli a écrit :--
Dear forum,
I'm using abinit to do some run on a bulk system.
Now I set in the input the variable ngkpt, let's say
ngkpt 3*10
and I would like to set for each k-point istwfk=1.
My problem is that I've no idea of how much will be the number
of k-points used by abinit after consideration of symmetries,
so I don't now which should be the dimension of istwfk...
Is there a smart way to overcome this problem?
Regards,
Davide
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862
Attachment:
alluminium.in
Description: Binary data
Attachment:
alluminium.inA
Description: Binary data
Attachment:
al_ecut4_kpt3x10.out
Description: Binary data
Attachment:
al_ecut4_kpt3x10.outA
Description: Binary data
ABINIT Give name for formatted input file: alluminium.in Give name for formatted output file: out_files/al_ecut4_kpt3x10.out Give root name for generic input files: io_files/al_ecut4_kpt3x10_in Give root name for generic output files: io_files/al_ecut4_kpt3x10_out Give root name for generic temporary files: tmp_files/al_ecut4_kpt3x10_tmp .Version 5.3.4 of ABINIT .(sequential version, prepared for a i486_linux_UNKNOWN computer) .Copyright (C) 1998-2007 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Wed 8 Jul 2009. - input file -> alluminium.in - output file -> out_files/al_ecut4_kpt3x10.out - root for input files -> io_files/al_ecut4_kpt3x10_in - root for output files -> io_files/al_ecut4_kpt3x10_out instrng : 51 lines of input have been read iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is ../psps/13al.pspnc read the values zionpsp= 3.0 , pspcod= 1 , lmax= 2 iofn2 : deduce mpsang = 3, n1xccc =2501. invars1m : enter jdtset= 1 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symaxes : the symmetry operation no. 3 is a 2-axis symplanes : the symmetry operation no. 4 is a mirror plane symaxes : the symmetry operation no. 5 is a 2-axis symplanes : the symmetry operation no. 6 is a mirror plane symaxes : the symmetry operation no. 7 is a 2-axis symplanes : the symmetry operation no. 8 is a mirror plane symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symspgr : the symmetry operation no. 11 is a -4 axis symaxes : the symmetry operation no. 12 is a 4-axis symplanes : the symmetry operation no. 13 is a mirror plane symaxes : the symmetry operation no. 14 is a 2-axis symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 4-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -3 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -3 axis symaxes : the symmetry operation no. 21 is a 3-axis symspgr : the symmetry operation no. 22 is a -3 axis symaxes : the symmetry operation no. 23 is a 3-axis symspgr : the symmetry operation no. 24 is a -3 axis symplanes : the symmetry operation no. 25 is a mirror plane symaxes : the symmetry operation no. 26 is a 2-axis symspgr : the symmetry operation no. 27 is a -4 axis symaxes : the symmetry operation no. 28 is a 4-axis symspgr : the symmetry operation no. 29 is a -4 axis symaxes : the symmetry operation no. 30 is a 4-axis symplanes : the symmetry operation no. 31 is a mirror plane symaxes : the symmetry operation no. 32 is a 2-axis symaxes : the symmetry operation no. 33 is a 3-axis symspgr : the symmetry operation no. 34 is a -3 axis symaxes : the symmetry operation no. 35 is a 3-axis symspgr : the symmetry operation no. 36 is a -3 axis symaxes : the symmetry operation no. 37 is a 3-axis symspgr : the symmetry operation no. 38 is a -3 axis symaxes : the symmetry operation no. 39 is a 3-axis symspgr : the symmetry operation no. 40 is a -3 axis symplanes : the symmetry operation no. 41 is a mirror plane symaxes : the symmetry operation no. 42 is a 2-axis symplanes : the symmetry operation no. 43 is a mirror plane symaxes : the symmetry operation no. 44 is a 2-axis symspgr : the symmetry operation no. 45 is a -4 axis symaxes : the symmetry operation no. 46 is a 4-axis symspgr : the symmetry operation no. 47 is a -4 axis symaxes : the symmetry operation no. 48 is a 4-axis symspgr : the symmetry operation no. 49 is a pure translation symspgr : the symmetry operation no. 50 is an inversion symaxes : the symmetry operation no. 51 is a 2_1-axis symplanes : the symmetry operation no. 52 is an a,b, or c plane symaxes : the symmetry operation no. 53 is a 2_1-axis symplanes : the symmetry operation no. 54 is an a,b, or c plane symaxes : the symmetry operation no. 55 is a 2-axis symplanes : the symmetry operation no. 56 is an n plane symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symspgr : the symmetry operation no. 59 is a -4 axis symaxes : the symmetry operation no. 60 is a 4_2-axis symplanes : the symmetry operation no. 61 is a g plane symaxes : the symmetry operation no. 62 is a 2_1-axis symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 4_2-axis symaxes : the symmetry operation no. 65 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 66 is a -3 axis symaxes : the symmetry operation no. 67 is a 3-axis symspgr : the symmetry operation no. 68 is a -3 axis symaxes : the symmetry operation no. 69 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 70 is a -3 axis symaxes : the symmetry operation no. 71 is a 3-axis symspgr : the symmetry operation no. 72 is a -3 axis symplanes : the symmetry operation no. 73 is a g plane symaxes : the symmetry operation no. 74 is a 2-axis symspgr : the symmetry operation no. 75 is a -4 axis symaxes : the symmetry operation no. 76 is a 4-axis symspgr : the symmetry operation no. 77 is a -4 axis symaxes : the symmetry operation no. 78 is a 4-axis symplanes : the symmetry operation no. 79 is a mirror plane symaxes : the symmetry operation no. 80 is a 2-axis symaxes : the symmetry operation no. 81 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 82 is a -3 axis symaxes : the symmetry operation no. 83 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 84 is a -3 axis symaxes : the symmetry operation no. 85 is a 3-axis symspgr : the symmetry operation no. 86 is a -3 axis symaxes : the symmetry operation no. 87 is a 3-axis symspgr : the symmetry operation no. 88 is a -3 axis symplanes : the symmetry operation no. 89 is a g plane symaxes : the symmetry operation no. 90 is a 2_1-axis symplanes : the symmetry operation no. 91 is a g plane symaxes : the symmetry operation no. 92 is a 2_1-axis symspgr : the symmetry operation no. 93 is a -4 axis symaxes : the symmetry operation no. 94 is a 4_2-axis symspgr : the symmetry operation no. 95 is a -4 axis symaxes : the symmetry operation no. 96 is a 4_2-axis symspgr : the symmetry operation no. 97 is a pure translation symspgr : the symmetry operation no. 98 is an inversion symaxes : the symmetry operation no. 99 is a 2-axis symplanes : the symmetry operation no. 100 is an n plane symaxes : the symmetry operation no. 101 is a 2_1-axis symplanes : the symmetry operation no. 102 is an a,b, or c plane symaxes : the symmetry operation no. 103 is a 2_1-axis symplanes : the symmetry operation no. 104 is an a,b, or c plane symplanes : the symmetry operation no. 105 is a g plane symaxes : the symmetry operation no. 106 is a 2_1-axis symspgr : the symmetry operation no. 107 is a -4 axis symaxes : the symmetry operation no. 108 is a 4_2-axis symplanes : the symmetry operation no. 109 is a g plane symaxes : the symmetry operation no. 110 is a 2_1-axis symspgr : the symmetry operation no. 111 is a -4 axis symaxes : the symmetry operation no. 112 is a 4_2-axis symaxes : the symmetry operation no. 113 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 114 is a -3 axis symaxes : the symmetry operation no. 115 is a 3-axis symspgr : the symmetry operation no. 116 is a -3 axis symaxes : the symmetry operation no. 117 is a 3-axis symspgr : the symmetry operation no. 118 is a -3 axis symaxes : the symmetry operation no. 119 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 120 is a -3 axis symplanes : the symmetry operation no. 121 is a g plane symaxes : the symmetry operation no. 122 is a 2_1-axis symspgr : the symmetry operation no. 123 is a -4 axis symaxes : the symmetry operation no. 124 is a 4_2-axis symspgr : the symmetry operation no. 125 is a -4 axis symaxes : the symmetry operation no. 126 is a 4_2-axis symplanes : the symmetry operation no. 127 is a g plane symaxes : the symmetry operation no. 128 is a 2_1-axis symaxes : the symmetry operation no. 129 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 130 is a -3 axis symaxes : the symmetry operation no. 131 is a 3-axis symspgr : the symmetry operation no. 132 is a -3 axis symaxes : the symmetry operation no. 133 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 134 is a -3 axis symaxes : the symmetry operation no. 135 is a 3-axis symspgr : the symmetry operation no. 136 is a -3 axis symplanes : the symmetry operation no. 137 is a g plane symaxes : the symmetry operation no. 138 is a 2-axis symplanes : the symmetry operation no. 139 is a mirror plane symaxes : the symmetry operation no. 140 is a 2-axis symspgr : the symmetry operation no. 141 is a -4 axis symaxes : the symmetry operation no. 142 is a 4-axis symspgr : the symmetry operation no. 143 is a -4 axis symaxes : the symmetry operation no. 144 is a 4-axis symspgr : the symmetry operation no. 145 is a pure translation symspgr : the symmetry operation no. 146 is an inversion symaxes : the symmetry operation no. 147 is a 2_1-axis symplanes : the symmetry operation no. 148 is an a,b, or c plane symaxes : the symmetry operation no. 149 is a 2-axis symplanes : the symmetry operation no. 150 is an n plane symaxes : the symmetry operation no. 151 is a 2_1-axis symplanes : the symmetry operation no. 152 is an a,b, or c plane symplanes : the symmetry operation no. 153 is a g plane symaxes : the symmetry operation no. 154 is a 2-axis symspgr : the symmetry operation no. 155 is a -4 axis symaxes : the symmetry operation no. 156 is a 4-axis symplanes : the symmetry operation no. 157 is a mirror plane symaxes : the symmetry operation no. 158 is a 2-axis symspgr : the symmetry operation no. 159 is a -4 axis symaxes : the symmetry operation no. 160 is a 4-axis symaxes : the symmetry operation no. 161 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 162 is a -3 axis symaxes : the symmetry operation no. 163 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 164 is a -3 axis symaxes : the symmetry operation no. 165 is a 3-axis symspgr : the symmetry operation no. 166 is a -3 axis symaxes : the symmetry operation no. 167 is a 3-axis symspgr : the symmetry operation no. 168 is a -3 axis symplanes : the symmetry operation no. 169 is a g plane symaxes : the symmetry operation no. 170 is a 2_1-axis symspgr : the symmetry operation no. 171 is a -4 axis symaxes : the symmetry operation no. 172 is a 4_2-axis symspgr : the symmetry operation no. 173 is a -4 axis symaxes : the symmetry operation no. 174 is a 4_2-axis symplanes : the symmetry operation no. 175 is a g plane symaxes : the symmetry operation no. 176 is a 2_1-axis symaxes : the symmetry operation no. 177 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 178 is a -3 axis symaxes : the symmetry operation no. 179 is a 3-axis symspgr : the symmetry operation no. 180 is a -3 axis symaxes : the symmetry operation no. 181 is a 3-axis symspgr : the symmetry operation no. 182 is a -3 axis symaxes : the symmetry operation no. 183 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 184 is a -3 axis symplanes : the symmetry operation no. 185 is a g plane symaxes : the symmetry operation no. 186 is a 2_1-axis symplanes : the symmetry operation no. 187 is a g plane symaxes : the symmetry operation no. 188 is a 2_1-axis symspgr : the symmetry operation no. 189 is a -4 axis symaxes : the symmetry operation no. 190 is a 4_2-axis symspgr : the symmetry operation no. 191 is a -4 axis symaxes : the symmetry operation no. 192 is a 4_2-axis symspgr : spgroup= 225 Fm -3 m (=Oh^5) getkgrid : length of smallest supercell vector (bohr)= 5.303301E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 47 and mkmem = 47, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 47 and mkqmem = 47, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 47 and mk1mem = 47, ground state wf handled in core. invars1m : enter jdtset= 2 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symaxes : the symmetry operation no. 3 is a 2-axis symplanes : the symmetry operation no. 4 is a mirror plane symaxes : the symmetry operation no. 5 is a 2-axis symplanes : the symmetry operation no. 6 is a mirror plane symaxes : the symmetry operation no. 7 is a 2-axis symplanes : the symmetry operation no. 8 is a mirror plane symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symspgr : the symmetry operation no. 11 is a -4 axis symaxes : the symmetry operation no. 12 is a 4-axis symplanes : the symmetry operation no. 13 is a mirror plane symaxes : the symmetry operation no. 14 is a 2-axis symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 4-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -3 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -3 axis symaxes : the symmetry operation no. 21 is a 3-axis symspgr : the symmetry operation no. 22 is a -3 axis symaxes : the symmetry operation no. 23 is a 3-axis symspgr : the symmetry operation no. 24 is a -3 axis symplanes : the symmetry operation no. 25 is a mirror plane symaxes : the symmetry operation no. 26 is a 2-axis symspgr : the symmetry operation no. 27 is a -4 axis symaxes : the symmetry operation no. 28 is a 4-axis symspgr : the symmetry operation no. 29 is a -4 axis symaxes : the symmetry operation no. 30 is a 4-axis symplanes : the symmetry operation no. 31 is a mirror plane symaxes : the symmetry operation no. 32 is a 2-axis symaxes : the symmetry operation no. 33 is a 3-axis symspgr : the symmetry operation no. 34 is a -3 axis symaxes : the symmetry operation no. 35 is a 3-axis symspgr : the symmetry operation no. 36 is a -3 axis symaxes : the symmetry operation no. 37 is a 3-axis symspgr : the symmetry operation no. 38 is a -3 axis symaxes : the symmetry operation no. 39 is a 3-axis symspgr : the symmetry operation no. 40 is a -3 axis symplanes : the symmetry operation no. 41 is a mirror plane symaxes : the symmetry operation no. 42 is a 2-axis symplanes : the symmetry operation no. 43 is a mirror plane symaxes : the symmetry operation no. 44 is a 2-axis symspgr : the symmetry operation no. 45 is a -4 axis symaxes : the symmetry operation no. 46 is a 4-axis symspgr : the symmetry operation no. 47 is a -4 axis symaxes : the symmetry operation no. 48 is a 4-axis symspgr : the symmetry operation no. 49 is a pure translation symspgr : the symmetry operation no. 50 is an inversion symaxes : the symmetry operation no. 51 is a 2_1-axis symplanes : the symmetry operation no. 52 is an a,b, or c plane symaxes : the symmetry operation no. 53 is a 2_1-axis symplanes : the symmetry operation no. 54 is an a,b, or c plane symaxes : the symmetry operation no. 55 is a 2-axis symplanes : the symmetry operation no. 56 is an n plane symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symspgr : the symmetry operation no. 59 is a -4 axis symaxes : the symmetry operation no. 60 is a 4_2-axis symplanes : the symmetry operation no. 61 is a g plane symaxes : the symmetry operation no. 62 is a 2_1-axis symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 4_2-axis symaxes : the symmetry operation no. 65 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 66 is a -3 axis symaxes : the symmetry operation no. 67 is a 3-axis symspgr : the symmetry operation no. 68 is a -3 axis symaxes : the symmetry operation no. 69 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 70 is a -3 axis symaxes : the symmetry operation no. 71 is a 3-axis symspgr : the symmetry operation no. 72 is a -3 axis symplanes : the symmetry operation no. 73 is a g plane symaxes : the symmetry operation no. 74 is a 2-axis symspgr : the symmetry operation no. 75 is a -4 axis symaxes : the symmetry operation no. 76 is a 4-axis symspgr : the symmetry operation no. 77 is a -4 axis symaxes : the symmetry operation no. 78 is a 4-axis symplanes : the symmetry operation no. 79 is a mirror plane symaxes : the symmetry operation no. 80 is a 2-axis symaxes : the symmetry operation no. 81 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 82 is a -3 axis symaxes : the symmetry operation no. 83 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 84 is a -3 axis symaxes : the symmetry operation no. 85 is a 3-axis symspgr : the symmetry operation no. 86 is a -3 axis symaxes : the symmetry operation no. 87 is a 3-axis symspgr : the symmetry operation no. 88 is a -3 axis symplanes : the symmetry operation no. 89 is a g plane symaxes : the symmetry operation no. 90 is a 2_1-axis symplanes : the symmetry operation no. 91 is a g plane symaxes : the symmetry operation no. 92 is a 2_1-axis symspgr : the symmetry operation no. 93 is a -4 axis symaxes : the symmetry operation no. 94 is a 4_2-axis symspgr : the symmetry operation no. 95 is a -4 axis symaxes : the symmetry operation no. 96 is a 4_2-axis symspgr : the symmetry operation no. 97 is a pure translation symspgr : the symmetry operation no. 98 is an inversion symaxes : the symmetry operation no. 99 is a 2-axis symplanes : the symmetry operation no. 100 is an n plane symaxes : the symmetry operation no. 101 is a 2_1-axis symplanes : the symmetry operation no. 102 is an a,b, or c plane symaxes : the symmetry operation no. 103 is a 2_1-axis symplanes : the symmetry operation no. 104 is an a,b, or c plane symplanes : the symmetry operation no. 105 is a g plane symaxes : the symmetry operation no. 106 is a 2_1-axis symspgr : the symmetry operation no. 107 is a -4 axis symaxes : the symmetry operation no. 108 is a 4_2-axis symplanes : the symmetry operation no. 109 is a g plane symaxes : the symmetry operation no. 110 is a 2_1-axis symspgr : the symmetry operation no. 111 is a -4 axis symaxes : the symmetry operation no. 112 is a 4_2-axis symaxes : the symmetry operation no. 113 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 114 is a -3 axis symaxes : the symmetry operation no. 115 is a 3-axis symspgr : the symmetry operation no. 116 is a -3 axis symaxes : the symmetry operation no. 117 is a 3-axis symspgr : the symmetry operation no. 118 is a -3 axis symaxes : the symmetry operation no. 119 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 120 is a -3 axis symplanes : the symmetry operation no. 121 is a g plane symaxes : the symmetry operation no. 122 is a 2_1-axis symspgr : the symmetry operation no. 123 is a -4 axis symaxes : the symmetry operation no. 124 is a 4_2-axis symspgr : the symmetry operation no. 125 is a -4 axis symaxes : the symmetry operation no. 126 is a 4_2-axis symplanes : the symmetry operation no. 127 is a g plane symaxes : the symmetry operation no. 128 is a 2_1-axis symaxes : the symmetry operation no. 129 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 130 is a -3 axis symaxes : the symmetry operation no. 131 is a 3-axis symspgr : the symmetry operation no. 132 is a -3 axis symaxes : the symmetry operation no. 133 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 134 is a -3 axis symaxes : the symmetry operation no. 135 is a 3-axis symspgr : the symmetry operation no. 136 is a -3 axis symplanes : the symmetry operation no. 137 is a g plane symaxes : the symmetry operation no. 138 is a 2-axis symplanes : the symmetry operation no. 139 is a mirror plane symaxes : the symmetry operation no. 140 is a 2-axis symspgr : the symmetry operation no. 141 is a -4 axis symaxes : the symmetry operation no. 142 is a 4-axis symspgr : the symmetry operation no. 143 is a -4 axis symaxes : the symmetry operation no. 144 is a 4-axis symspgr : the symmetry operation no. 145 is a pure translation symspgr : the symmetry operation no. 146 is an inversion symaxes : the symmetry operation no. 147 is a 2_1-axis symplanes : the symmetry operation no. 148 is an a,b, or c plane symaxes : the symmetry operation no. 149 is a 2-axis symplanes : the symmetry operation no. 150 is an n plane symaxes : the symmetry operation no. 151 is a 2_1-axis symplanes : the symmetry operation no. 152 is an a,b, or c plane symplanes : the symmetry operation no. 153 is a g plane symaxes : the symmetry operation no. 154 is a 2-axis symspgr : the symmetry operation no. 155 is a -4 axis symaxes : the symmetry operation no. 156 is a 4-axis symplanes : the symmetry operation no. 157 is a mirror plane symaxes : the symmetry operation no. 158 is a 2-axis symspgr : the symmetry operation no. 159 is a -4 axis symaxes : the symmetry operation no. 160 is a 4-axis symaxes : the symmetry operation no. 161 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 162 is a -3 axis symaxes : the symmetry operation no. 163 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 164 is a -3 axis symaxes : the symmetry operation no. 165 is a 3-axis symspgr : the symmetry operation no. 166 is a -3 axis symaxes : the symmetry operation no. 167 is a 3-axis symspgr : the symmetry operation no. 168 is a -3 axis symplanes : the symmetry operation no. 169 is a g plane symaxes : the symmetry operation no. 170 is a 2_1-axis symspgr : the symmetry operation no. 171 is a -4 axis symaxes : the symmetry operation no. 172 is a 4_2-axis symspgr : the symmetry operation no. 173 is a -4 axis symaxes : the symmetry operation no. 174 is a 4_2-axis symplanes : the symmetry operation no. 175 is a g plane symaxes : the symmetry operation no. 176 is a 2_1-axis symaxes : the symmetry operation no. 177 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 178 is a -3 axis symaxes : the symmetry operation no. 179 is a 3-axis symspgr : the symmetry operation no. 180 is a -3 axis symaxes : the symmetry operation no. 181 is a 3-axis symspgr : the symmetry operation no. 182 is a -3 axis symaxes : the symmetry operation no. 183 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 184 is a -3 axis symplanes : the symmetry operation no. 185 is a g plane symaxes : the symmetry operation no. 186 is a 2_1-axis symplanes : the symmetry operation no. 187 is a g plane symaxes : the symmetry operation no. 188 is a 2_1-axis symspgr : the symmetry operation no. 189 is a -4 axis symaxes : the symmetry operation no. 190 is a 4_2-axis symspgr : the symmetry operation no. 191 is a -4 axis symaxes : the symmetry operation no. 192 is a 4_2-axis symspgr : spgroup= 225 Fm -3 m (=Oh^5) getkgrid : length of smallest supercell vector (bohr)= 5.303301E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 47 and mkmem = 47, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 47 and mkqmem = 47, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 47 and mk1mem = 47, ground state wf handled in core. DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 5.303301E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 1 1 1 3 chkneu : initialized the occupation numbers for occopt= 7 spin up values : 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 spin down values : 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 4.000000E+00 best grid ngfft= 10 10 10 max ecut= 4.474221E+00 getng: value of mgfft= 10 and nfft= 1000 getng: values of ngfft(4),ngfft(5),ngfft(6) 11 11 10 getmpw: optimal value of mpw= 46 getdim_nloc : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 P mgfft = 10 mkmem = 47 mpssoang= 3 mpw = 46 mqgrid = 3001 natom = 1 nfft = 1000 nkpt = 47 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 2.464 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.662 Mbytes ; DEN or POT disk file : 0.017 Mbytes. ================================================================================ Biggest array : cg(disk), with 0.6618 MBytes. memana : allocated an array of 0.662 Mbytes, for testing purposes. memana : allocated 2.464 Mbytes, for testing purposes. The job will continue. DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 5.303301E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 7 spin up values : 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 spin down values : 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 4.000000E+00 best grid ngfft= 10 10 10 max ecut= 4.474221E+00 getng: value of mgfft= 10 and nfft= 1000 getng: values of ngfft(4),ngfft(5),ngfft(6) 11 11 10 getmpw: optimal value of mpw= 51 getdim_nloc : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = -2 ixc = 1 lmnmax = 2 lnmax = 2 mband = 10 mffmem = 1 P mgfft = 10 mkmem = 47 mpssoang= 3 mpw = 51 mqgrid = 3001 natom = 1 nfft = 1000 nkpt = 47 nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 2.387 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.734 Mbytes ; DEN or POT disk file : 0.017 Mbytes. ================================================================================ Biggest array : cg(disk), with 0.7335 MBytes. memana : allocated an array of 0.734 Mbytes, for testing purposes. memana : allocated 2.387 Mbytes, for testing purposes. The job will continue. -outvars: echo values of preprocessed input variables -------- acell 7.5000000000E+00 7.5000000000E+00 7.5000000000E+00 Bohr amu 2.69815390E+01 ecut 4.00000000E+00 Hartree getden1 0 getden2 1 iscf1 5 iscf2 -2 istwfk1 2 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 istwfk2 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 jdtset 1 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 3.00000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E-01 1.00000000E-01 0.00000000E+00 2.00000000E-01 1.00000000E-01 0.00000000E+00 3.00000000E-01 1.00000000E-01 0.00000000E+00 4.00000000E-01 1.00000000E-01 0.00000000E+00 5.00000000E-01 1.00000000E-01 0.00000000E+00 -4.00000000E-01 1.00000000E-01 0.00000000E+00 -3.00000000E-01 1.00000000E-01 0.00000000E+00 -2.00000000E-01 1.00000000E-01 0.00000000E+00 -1.00000000E-01 1.00000000E-01 0.00000000E+00 2.00000000E-01 2.00000000E-01 0.00000000E+00 3.00000000E-01 2.00000000E-01 0.00000000E+00 4.00000000E-01 2.00000000E-01 0.00000000E+00 5.00000000E-01 2.00000000E-01 0.00000000E+00 -4.00000000E-01 2.00000000E-01 0.00000000E+00 -3.00000000E-01 2.00000000E-01 0.00000000E+00 -2.00000000E-01 2.00000000E-01 0.00000000E+00 3.00000000E-01 3.00000000E-01 0.00000000E+00 4.00000000E-01 3.00000000E-01 0.00000000E+00 5.00000000E-01 3.00000000E-01 0.00000000E+00 -4.00000000E-01 3.00000000E-01 0.00000000E+00 -3.00000000E-01 3.00000000E-01 0.00000000E+00 4.00000000E-01 4.00000000E-01 0.00000000E+00 5.00000000E-01 4.00000000E-01 0.00000000E+00 -4.00000000E-01 4.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 3.00000000E-01 2.00000000E-01 1.00000000E-01 4.00000000E-01 2.00000000E-01 1.00000000E-01 5.00000000E-01 2.00000000E-01 1.00000000E-01 -4.00000000E-01 2.00000000E-01 1.00000000E-01 4.00000000E-01 3.00000000E-01 1.00000000E-01 5.00000000E-01 3.00000000E-01 1.00000000E-01 -4.00000000E-01 3.00000000E-01 1.00000000E-01 -3.00000000E-01 3.00000000E-01 1.00000000E-01 -2.00000000E-01 3.00000000E-01 1.00000000E-01 5.00000000E-01 4.00000000E-01 1.00000000E-01 -4.00000000E-01 4.00000000E-01 1.00000000E-01 -3.00000000E-01 4.00000000E-01 1.00000000E-01 -4.00000000E-01 5.00000000E-01 1.00000000E-01 -4.00000000E-01 4.00000000E-01 2.00000000E-01 -3.00000000E-01 4.00000000E-01 2.00000000E-01 -3.00000000E-01 5.00000000E-01 2.00000000E-01 kptrlen 5.30330086E+01 kptopt 1 kptrlatt 10 0 0 0 10 0 0 0 10 kssform1 1 kssform2 3 P mkmem 47 natom 1 nband 10 nbdbuf1 0 nbdbuf2 2 ndtset 2 ngfft 10 10 10 nkpt 47 nspden 2 nsppol 2 nstep 2000 nsym 48 ntypat 1 occ 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 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0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe1 1.00000000E-10 Hartree toldfe2 0.00000000E+00 Hartree tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-16 tsmear 1.00000000E-04 Hartree typat 1 wtk 0.00100 0.00800 0.00800 0.00800 0.00800 0.00400 0.00600 0.02400 0.02400 0.02400 0.02400 0.02400 0.02400 0.02400 0.01200 0.00600 0.02400 0.02400 0.02400 0.02400 0.02400 0.01200 0.00600 0.02400 0.02400 0.02400 0.01200 0.00600 0.02400 0.01200 0.00300 0.02400 0.04800 0.04800 0.02400 0.02400 0.04800 0.04800 0.04800 0.02400 0.02400 0.04800 0.02400 0.01200 0.02400 0.02400 0.01200 znucl 13.00000 ================================================================================ chkinp: machine precision is 2.2204460492503131E-16 chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== dtsetcopy : copying area algalch the actual size ( 1 ) of the index ( 1 ) differs from its standard size ( 0 ) dtsetcopy : this could be a bug dtsetcopy : copying area kberry the actual size ( 20 ) of the index ( 2 ) differs from its standard size ( 1 ) dtsetcopy : this could be a bug dtsetcopy : copying area nband the actual size ( 94 ) of the index ( 1 ) differs from its standard size ( 2 ) dtsetcopy : this could be a bug dtsetcopy : copying area mixalch the actual size ( 1 ) of the index ( 1 ) differs from its standard size ( 0 ) dtsetcopy : this could be a bug dtsetcopy : copying area mixalch the actual size ( 1 ) of the index ( 2 ) differs from its standard size ( 0 ) dtsetcopy : this could be a bug dtsetcopy : copying area shiftk the actual size ( 8 ) of the index ( 2 ) differs from its standard size ( 1 ) dtsetcopy : this could be a bug getdim_nloc : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. Unit cell volume ucvol= 1.0546875E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524 - pspatm: opening atomic psp file ../psps/13al.pspnc Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994 13.00000 3.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg pspatm: epsatm= 0.22155260 --- l ekb(1:nproj) --> 0 2.540658 1 1.353815 pspatm: atomic psp has been read and splines computed 6.64657794E-01 ecore*ucvol(ha*bohr**3) newkpt: spin channel isppol2 = 1 wfconv: 10 bands initialized randomly with npw= 26, for ikpt= 1 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 2 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 3 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 4 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 5 wfconv: 10 bands initialized randomly with npw= 20, for ikpt= 6 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 7 wfconv: 10 bands initialized randomly with npw= 46, for ikpt= 8 wfconv: 10 bands initialized randomly with npw= 44, for ikpt= 9 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 10 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 11 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 12 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 13 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 14 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 15 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 16 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 17 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 18 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 19 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 20 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 21 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 22 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 23 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 24 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 25 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 26 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 27 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 28 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 29 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 30 wfconv: 10 bands initialized randomly with npw= 20, for ikpt= 31 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 32 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 33 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 34 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 35 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 36 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 37 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 38 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 39 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 40 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 41 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 42 wfconv: 10 bands initialized randomly with npw= 35, for ikpt= 43 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 44 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 45 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 46 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 47 newkpt: spin channel isppol2 = 2 wfconv: 10 bands initialized randomly with npw= 26, for ikpt= 1 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 2 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 3 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 4 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 5 wfconv: 10 bands initialized randomly with npw= 20, for ikpt= 6 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 7 wfconv: 10 bands initialized randomly with npw= 46, for ikpt= 8 wfconv: 10 bands initialized randomly with npw= 44, for ikpt= 9 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 10 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 11 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 12 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 13 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 14 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 15 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 16 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 17 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 18 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 19 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 20 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 21 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 22 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 23 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 24 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 25 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 26 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 27 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 28 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 29 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 30 wfconv: 10 bands initialized randomly with npw= 20, for ikpt= 31 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 32 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 33 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 34 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 35 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 36 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 37 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 38 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 39 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 40 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 41 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 42 wfconv: 10 bands initialized randomly with npw= 35, for ikpt= 43 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 44 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 45 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 46 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 47 setup2: Arith. and geom. avg. npw (full set) are 40.341 40.297 symatm: atom number 1 is reached starting at atom 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 initro : for itypat= 1, take decay length= 1.2500, initro : indeed, coreel= 10.0000, nval= 3 and densty= 0.0000E+00. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor magn getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524 ewald : nr and ng are 3 and 11 ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4 res: 4.41E-02 1.41E-02 6.16E-03 1.07E-02 4.10E-02 3.48E-03 2.24E-02 7.81E-03 res: 2.77E-02 1.47E-02 ene: -1.08E-01 8.02E-01 8.07E-01 8.11E-01 8.44E-01 8.47E-01 8.49E-01 9.36E-01 ene: 1.10E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 6 res: 1.71E-04 2.24E-06 4.82E-05 1.77E-04 1.67E-07 2.00E-05 1.22E-04 1.75E-04 res: 7.23E-04 6.74E-03 ene: -1.17E-01 8.02E-01 8.02E-01 8.02E-01 8.44E-01 8.44E-01 8.44E-01 9.29E-01 ene: 1.07E+00 1.07E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1671E-01 8.0164E-01 8.0165E-01 8.0184E-01 8.4434E-01 8.4435E-01 8.4448E-01 9.2878E-01 1.0663E+00 1.0694E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10 res: 4.30E-02 5.35E-02 5.58E-03 2.14E-02 1.61E-02 1.28E-02 5.14E-03 1.14E-02 res: 8.14E-03 8.62E-03 ene: -9.68E-02 6.79E-01 7.71E-01 7.82E-01 8.79E-01 8.97E-01 9.01E-01 1.02E+00 ene: 1.03E+00 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18 res: 1.02E-04 2.82E-04 1.97E-06 2.99E-04 2.58E-04 7.38E-06 1.98E-04 3.60E-05 res: 1.55E-04 5.90E-04 ene: -1.05E-01 6.66E-01 7.71E-01 7.71E-01 8.71E-01 8.96E-01 8.96E-01 1.02E+00 ene: 1.02E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0503E-01 6.6588E-01 7.7066E-01 7.7072E-01 8.7082E-01 8.9605E-01 8.9606E-01 1.0171E+00 1.0171E+00 1.0328E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 24 res: 6.01E-02 7.60E-02 7.36E-03 3.29E-02 2.12E-02 1.39E-02 8.38E-03 9.75E-03 res: 1.18E-02 8.54E-03 ene: -7.07E-02 5.18E-01 7.36E-01 7.42E-01 8.70E-01 9.14E-01 9.24E-01 1.00E+00 ene: 1.01E+00 1.07E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 36 res: 7.55E-05 1.20E-04 5.85E-07 1.34E-04 3.09E-04 4.46E-06 3.52E-04 7.18E-06 res: 2.00E-04 5.19E-04 ene: -7.44E-02 5.11E-01 7.36E-01 7.36E-01 8.58E-01 9.13E-01 9.13E-01 9.99E-01 ene: 9.99E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -7.4426E-02 5.1131E-01 7.3626E-01 7.3632E-01 8.5840E-01 9.1332E-01 9.1342E-01 9.9913E-01 9.9920E-01 1.0488E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 44 res: 7.28E-02 7.09E-02 7.17E-03 3.28E-02 2.05E-02 1.04E-02 1.55E-02 1.43E-02 res: 8.30E-03 1.09E-02 ene: -2.19E-02 3.77E-01 7.22E-01 7.25E-01 8.45E-01 8.47E-01 8.73E-01 9.92E-01 ene: 1.10E+00 1.11E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 62 res: 2.47E-05 1.16E-04 5.29E-08 8.80E-05 7.14E-07 1.91E-05 4.23E-04 2.74E-04 res: 2.38E-07 1.86E-04 ene: -2.37E-02 3.70E-01 7.22E-01 7.22E-01 8.44E-01 8.44E-01 8.51E-01 9.83E-01 ene: 1.10E+00 1.10E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -2.3677E-02 3.7014E-01 7.2199E-01 7.2201E-01 8.4445E-01 8.4448E-01 8.5145E-01 9.8335E-01 1.0980E+00 1.0980E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 78 res: 5.96E-02 9.27E-02 7.76E-02 2.04E-02 3.92E-02 2.39E-02 1.30E-02 1.96E-02 res: 1.38E-02 1.31E-02 ene: 4.75E-02 2.48E-01 7.26E-01 7.37E-01 7.88E-01 8.05E-01 8.86E-01 9.41E-01 ene: 1.22E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 94 res: 5.16E-07 6.91E-05 4.96E-07 3.86E-04 8.16E-07 6.97E-04 1.10E-03 7.93E-04 res: 1.77E-06 4.23E-04 ene: 4.69E-02 2.45E-01 7.26E-01 7.26E-01 7.87E-01 7.88E-01 8.61E-01 9.30E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 4.6933E-02 2.4513E-01 7.2566E-01 7.2582E-01 7.8750E-01 7.8765E-01 8.6053E-01 9.3030E-01 1.2236E+00 1.2236E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 114 res: 2.94E-02 9.15E-02 1.78E-02 5.60E-02 6.24E-02 1.89E-02 9.05E-02 5.35E-02 res: 9.32E-02 9.84E-03 ene: 1.29E-01 1.46E-01 7.44E-01 7.48E-01 7.52E-01 7.57E-01 8.75E-01 9.02E-01 ene: 1.31E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 130 res: 3.63E-06 1.28E-06 2.91E-06 3.27E-05 7.83E-06 4.93E-05 3.56E-06 1.05E-05 res: 4.26E-06 1.34E-04 ene: 1.28E-01 1.46E-01 7.44E-01 7.44E-01 7.51E-01 7.51E-01 8.74E-01 9.00E-01 ene: 1.31E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2782E-01 1.4584E-01 7.4355E-01 7.4357E-01 7.5149E-01 7.5149E-01 8.7422E-01 8.9960E-01 1.3100E+00 1.3100E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 134 res: 4.71E-02 4.16E-02 8.06E-03 1.75E-02 2.16E-02 1.52E-02 1.29E-02 2.86E-02 res: 2.42E-02 1.37E-02 ene: -9.23E-02 7.14E-01 7.22E-01 7.24E-01 8.32E-01 9.25E-01 9.61E-01 9.69E-01 ene: 1.04E+00 1.12E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 142 res: 1.07E-04 1.74E-05 4.71E-05 1.65E-04 3.70E-04 2.02E-05 4.90E-05 2.05E-04 res: 1.33E-04 2.15E-04 ene: -1.02E-01 7.12E-01 7.12E-01 7.21E-01 8.15E-01 9.24E-01 9.58E-01 9.58E-01 ene: 1.04E+00 1.10E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0153E-01 7.1210E-01 7.1214E-01 7.2055E-01 8.1520E-01 9.2372E-01 9.5751E-01 9.5752E-01 1.0373E+00 1.0989E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 150 res: 6.28E-02 7.46E-02 4.31E-02 1.82E-02 2.17E-02 5.78E-02 3.27E-02 2.20E-02 res: 2.52E-02 2.44E-02 ene: -7.50E-02 5.74E-01 6.78E-01 7.44E-01 8.24E-01 8.54E-01 9.79E-01 1.02E+00 ene: 1.12E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 158 res: 5.97E-05 1.79E-04 1.03E-04 6.25E-04 1.71E-04 5.18E-05 3.47E-04 7.04E-04 res: 3.20E-03 1.81E-03 ene: -7.84E-02 5.67E-01 6.73E-01 7.28E-01 8.20E-01 8.50E-01 9.70E-01 1.01E+00 ene: 1.07E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -7.8383E-02 5.6730E-01 6.7253E-01 7.2791E-01 8.2046E-01 8.4964E-01 9.7015E-01 1.0062E+00 1.0709E+00 1.1498E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 166 res: 7.91E-02 8.08E-02 4.41E-02 3.13E-02 1.95E-02 3.00E-02 1.56E-02 3.85E-02 res: 1.81E-02 1.71E-02 ene: -3.29E-02 4.27E-01 6.53E-01 7.19E-01 7.48E-01 9.29E-01 9.56E-01 9.84E-01 ene: 1.08E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 178 res: 9.89E-06 6.41E-05 2.91E-05 9.58E-05 1.17E-04 5.17E-06 9.67E-05 2.89E-04 res: 6.90E-05 3.07E-04 ene: -3.40E-02 4.23E-01 6.52E-01 7.14E-01 7.43E-01 9.28E-01 9.51E-01 9.71E-01 ene: 1.07E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -3.4000E-02 4.2312E-01 6.5169E-01 7.1422E-01 7.4329E-01 9.2842E-01 9.5124E-01 9.7096E-01 1.0747E+00 1.1491E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 194 res: 7.39E-02 7.00E-02 6.69E-02 3.75E-02 2.93E-02 3.40E-02 1.43E-02 3.95E-02 res: 2.90E-02 2.15E-02 ene: 3.14E-02 2.95E-01 6.52E-01 6.83E-01 7.18E-01 8.98E-01 9.59E-01 1.01E+00 ene: 1.09E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 212 res: 6.86E-06 2.86E-05 3.01E-05 1.07E-04 3.47E-05 1.29E-04 3.76E-05 2.56E-04 res: 4.50E-04 3.65E-04 ene: 3.04E-02 2.93E-01 6.50E-01 6.78E-01 7.16E-01 8.93E-01 9.58E-01 9.99E-01 ene: 1.08E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 3.0415E-02 2.9348E-01 6.5006E-01 6.7812E-01 7.1619E-01 8.9321E-01 9.5768E-01 9.9891E-01 1.0802E+00 1.2651E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 230 res: 4.36E-02 9.71E-03 2.99E-02 2.65E-02 3.13E-02 4.20E-02 2.77E-02 3.48E-02 res: 5.54E-02 2.02E-02 ene: 1.14E-01 1.83E-01 6.37E-01 6.68E-01 7.36E-01 8.56E-01 9.60E-01 9.84E-01 ene: 1.23E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 246 res: 2.08E-05 2.66E-05 9.04E-05 7.55E-05 9.08E-05 2.93E-04 7.53E-05 5.80E-05 res: 1.12E-03 9.79E-04 ene: 1.13E-01 1.81E-01 6.32E-01 6.65E-01 7.33E-01 8.48E-01 9.56E-01 9.82E-01 ene: 1.20E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.1263E-01 1.8099E-01 6.3226E-01 6.6549E-01 7.3321E-01 8.4814E-01 9.5649E-01 9.8197E-01 1.2007E+00 1.3128E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 258 res: 5.27E-02 8.43E-02 1.24E-01 4.09E-02 1.89E-02 2.17E-02 6.72E-02 6.08E-02 res: 2.93E-02 1.31E-02 ene: 8.45E-02 2.17E-01 6.05E-01 7.00E-01 7.70E-01 8.23E-01 9.30E-01 1.05E+00 ene: 1.22E+00 1.34E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 274 res: 8.97E-06 2.42E-05 1.94E-05 9.43E-06 1.18E-04 9.98E-05 4.94E-05 1.45E-03 res: 1.12E-03 1.16E-03 ene: 8.33E-02 2.16E-01 6.04E-01 6.99E-01 7.67E-01 8.21E-01 9.29E-01 1.02E+00 ene: 1.20E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 8.3323E-02 2.1608E-01 6.0359E-01 6.9905E-01 7.6683E-01 8.2076E-01 9.2869E-01 1.0156E+00 1.1990E+00 1.2586E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 292 res: 6.96E-02 4.64E-02 1.00E-01 4.07E-02 2.31E-02 2.57E-02 4.40E-02 1.67E-02 res: 1.91E-02 1.25E-02 ene: 8.38E-03 3.36E-01 5.96E-01 7.51E-01 8.16E-01 8.20E-01 9.17E-01 1.06E+00 ene: 1.07E+00 1.18E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 306 res: 4.03E-06 4.77E-06 8.27E-06 7.51E-06 5.55E-07 8.64E-06 2.00E-05 4.99E-06 res: 6.15E-06 2.75E-05 ene: 7.06E-03 3.35E-01 5.94E-01 7.50E-01 8.16E-01 8.18E-01 9.15E-01 1.06E+00 ene: 1.07E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 7.0581E-03 3.3528E-01 5.9444E-01 7.5018E-01 8.1612E-01 8.1849E-01 9.1498E-01 1.0560E+00 1.0653E+00 1.1724E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 318 res: 7.93E-02 7.48E-02 6.53E-02 5.26E-02 1.24E-02 1.52E-02 2.62E-02 2.39E-02 res: 2.20E-02 1.21E-02 ene: -4.85E-02 4.76E-01 6.07E-01 8.11E-01 8.35E-01 8.87E-01 9.15E-01 9.56E-01 ene: 1.04E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 332 res: 1.62E-05 6.64E-05 2.19E-05 1.80E-05 4.24E-05 8.04E-06 5.90E-05 8.95E-06 res: 8.17E-05 3.01E-04 ene: -5.04E-02 4.69E-01 6.05E-01 8.10E-01 8.33E-01 8.86E-01 9.12E-01 9.55E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.0380E-02 4.6945E-01 6.0497E-01 8.0977E-01 8.3267E-01 8.8616E-01 9.1226E-01 9.5524E-01 1.0349E+00 1.1486E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 336 res: 6.18E-02 9.70E-02 4.67E-02 3.33E-02 1.97E-02 3.67E-02 4.89E-03 1.65E-02 res: 8.37E-03 2.81E-02 ene: -8.43E-02 6.05E-01 6.54E-01 8.35E-01 8.67E-01 9.03E-01 9.28E-01 9.73E-01 ene: 9.95E-01 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 346 res: 6.15E-05 1.40E-05 8.46E-05 6.96E-05 3.11E-04 4.08E-05 6.39E-05 1.50E-04 res: 9.49E-04 1.39E-03 ene: -8.81E-02 6.03E-01 6.47E-01 8.32E-01 8.58E-01 9.01E-01 9.25E-01 9.59E-01 ene: 9.73E-01 1.15E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -8.8063E-02 6.0317E-01 6.4711E-01 8.3217E-01 8.5767E-01 9.0116E-01 9.2532E-01 9.5922E-01 9.7330E-01 1.1482E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 356 res: 7.04E-02 5.86E-02 7.25E-03 1.72E-02 6.76E-02 7.02E-02 6.16E-02 8.59E-02 res: 2.71E-02 1.95E-02 ene: -5.67E-02 6.29E-01 6.33E-01 6.37E-01 7.27E-01 7.72E-01 1.10E+00 1.11E+00 ene: 1.16E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 370 res: 8.50E-05 5.85E-07 4.63E-05 1.51E-04 9.56E-05 2.13E-04 2.11E-05 3.18E-04 res: 5.28E-04 2.63E-03 ene: -6.09E-02 6.29E-01 6.29E-01 6.29E-01 7.20E-01 7.59E-01 1.10E+00 1.10E+00 ene: 1.14E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.0853E-02 6.2861E-01 6.2862E-01 6.2868E-01 7.1981E-01 7.5878E-01 1.0996E+00 1.1003E+00 1.1372E+00 1.2135E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 380 res: 8.52E-02 7.31E-02 7.79E-03 2.49E-02 6.48E-02 6.44E-02 6.90E-02 5.33E-02 res: 2.91E-02 1.39E-02 ene: -2.13E-02 4.93E-01 6.03E-01 6.32E-01 6.59E-01 7.94E-01 1.09E+00 1.14E+00 ene: 1.21E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 392 res: 1.06E-05 6.93E-06 1.35E-05 2.52E-05 1.25E-05 3.59E-05 3.03E-05 8.61E-05 res: 3.53E-05 8.72E-05 ene: -2.36E-02 4.92E-01 6.02E-01 6.29E-01 6.57E-01 7.86E-01 1.08E+00 1.12E+00 ene: 1.21E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -2.3616E-02 4.9189E-01 6.0170E-01 6.2855E-01 6.5728E-01 7.8598E-01 1.0845E+00 1.1240E+00 1.2071E+00 1.2166E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 406 res: 8.63E-02 4.37E-02 6.02E-02 3.94E-02 1.88E-02 3.58E-02 1.94E-02 4.05E-02 res: 2.30E-02 1.59E-02 ene: 3.48E-02 3.61E-01 5.60E-01 5.94E-01 6.62E-01 8.97E-01 1.03E+00 1.12E+00 ene: 1.18E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 420 res: 3.51E-06 1.11E-05 2.23E-05 2.08E-05 2.56E-05 2.25E-04 2.05E-04 1.57E-04 res: 3.69E-04 2.86E-04 ene: 3.38E-02 3.60E-01 5.59E-01 5.93E-01 6.60E-01 8.87E-01 1.02E+00 1.12E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 3.3786E-02 3.5958E-01 5.5881E-01 5.9268E-01 6.6012E-01 8.8658E-01 1.0192E+00 1.1182E+00 1.1650E+00 1.3166E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 434 res: 5.51E-02 2.32E-02 3.37E-02 4.20E-02 4.18E-02 4.62E-02 1.36E-02 5.46E-02 res: 1.61E-02 1.04E-02 ene: 1.11E-01 2.43E-01 5.10E-01 6.04E-01 6.74E-01 9.75E-01 9.98E-01 1.10E+00 ene: 1.18E+00 1.34E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 452 res: 1.46E-05 6.39E-06 5.69E-05 1.52E-05 4.24E-05 8.39E-05 5.01E-05 2.61E-04 res: 5.24E-04 2.42E-04 ene: 1.10E-01 2.42E-01 5.06E-01 6.02E-01 6.72E-01 9.72E-01 9.97E-01 1.10E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.1004E-01 2.4199E-01 5.0619E-01 6.0250E-01 6.7217E-01 9.7180E-01 9.9678E-01 1.0950E+00 1.1596E+00 1.3241E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 462 res: 4.11E-02 5.86E-02 9.14E-02 4.53E-02 5.67E-02 3.17E-02 4.71E-02 1.22E-02 res: 1.75E-02 9.29E-03 ene: 1.39E-01 2.08E-01 4.74E-01 6.31E-01 7.15E-01 9.41E-01 1.04E+00 1.16E+00 ene: 1.18E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 476 res: 4.64E-06 1.40E-05 1.48E-05 2.05E-07 1.13E-04 3.45E-05 1.10E-04 4.30E-05 res: 5.41E-05 2.54E-05 ene: 1.39E-01 2.07E-01 4.73E-01 6.30E-01 7.02E-01 9.39E-01 1.03E+00 1.16E+00 ene: 1.18E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.3896E-01 2.0674E-01 4.7273E-01 6.2996E-01 7.0245E-01 9.3860E-01 1.0284E+00 1.1582E+00 1.1751E+00 1.1911E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 490 res: 6.48E-02 2.57E-02 1.10E-01 5.38E-02 3.07E-02 2.27E-02 3.50E-02 8.43E-03 res: 1.49E-02 1.81E-02 ene: 5.75E-02 3.17E-01 4.64E-01 6.80E-01 7.54E-01 9.24E-01 1.01E+00 1.05E+00 ene: 1.15E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 506 res: 8.70E-07 1.26E-05 4.52E-05 5.34E-05 5.44E-05 4.92E-06 1.99E-05 9.43E-06 res: 5.40E-05 4.26E-05 ene: 5.71E-02 3.16E-01 4.59E-01 6.75E-01 7.49E-01 9.23E-01 1.01E+00 1.05E+00 ene: 1.14E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 5.7120E-02 3.1612E-01 4.5948E-01 6.7529E-01 7.4939E-01 9.2327E-01 1.0052E+00 1.0493E+00 1.1416E+00 1.2375E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 518 res: 7.87E-02 8.09E-02 5.11E-02 6.53E-02 4.73E-02 5.30E-02 1.71E-02 1.23E-02 res: 2.36E-02 3.28E-02 ene: -5.46E-03 4.26E-01 4.89E-01 7.39E-01 8.15E-01 9.14E-01 9.42E-01 9.73E-01 ene: 1.08E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 532 res: 5.91E-06 9.51E-06 1.89E-05 3.04E-06 1.71E-05 1.07E-05 1.31E-05 2.32E-06 res: 2.74E-05 6.30E-04 ene: -6.74E-03 4.24E-01 4.85E-01 7.38E-01 8.12E-01 9.13E-01 9.40E-01 9.73E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.7421E-03 4.2369E-01 4.8488E-01 7.3836E-01 8.1221E-01 9.1318E-01 9.4033E-01 9.7299E-01 1.0727E+00 1.2818E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 544 res: 9.37E-02 7.37E-02 7.96E-03 6.81E-03 4.43E-02 9.27E-02 7.15E-02 5.27E-02 res: 2.21E-02 1.05E-02 ene: 8.54E-03 5.36E-01 5.65E-01 5.71E-01 5.74E-01 7.15E-01 1.20E+00 1.23E+00 ene: 1.24E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 556 res: 9.54E-06 2.09E-05 2.15E-05 1.29E-05 4.00E-05 4.41E-05 1.76E-05 5.17E-06 res: 4.51E-05 4.70E-04 ene: 6.55E-03 5.33E-01 5.61E-01 5.69E-01 5.69E-01 7.08E-01 1.20E+00 1.23E+00 ene: 1.23E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 6.5509E-03 5.3258E-01 5.6070E-01 5.6862E-01 5.6862E-01 7.0753E-01 1.1990E+00 1.2309E+00 1.2309E+00 1.3886E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 568 res: 8.11E-02 4.29E-02 3.27E-02 3.36E-02 1.51E-02 5.27E-02 2.68E-02 4.19E-02 res: 1.55E-02 6.15E-03 ene: 5.79E-02 4.37E-01 4.60E-01 5.56E-01 6.09E-01 7.58E-01 1.18E+00 1.26E+00 ene: 1.35E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 580 res: 1.05E-05 5.29E-06 5.38E-05 3.55E-05 7.79E-05 1.83E-04 2.38E-04 1.47E-04 res: 1.24E-04 3.61E-04 ene: 5.67E-02 4.37E-01 4.57E-01 5.54E-01 6.05E-01 7.43E-01 1.16E+00 1.25E+00 ene: 1.35E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 5.6722E-02 4.3679E-01 4.5711E-01 5.5383E-01 6.0459E-01 7.4301E-01 1.1609E+00 1.2464E+00 1.3455E+00 1.3621E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 592 res: 5.27E-02 1.97E-02 3.84E-02 1.51E-02 2.90E-02 5.26E-02 4.79E-02 2.01E-02 res: 9.66E-03 1.34E-02 ene: 1.27E-01 3.21E-01 3.98E-01 5.57E-01 6.22E-01 8.55E-01 1.12E+00 1.22E+00 ene: 1.34E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 606 res: 6.93E-06 6.04E-06 1.78E-05 6.70E-06 4.35E-06 2.41E-05 1.06E-04 4.26E-04 res: 2.08E-05 4.42E-04 ene: 1.26E-01 3.20E-01 3.96E-01 5.57E-01 6.21E-01 8.52E-01 1.11E+00 1.21E+00 ene: 1.34E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2595E-01 3.1972E-01 3.9628E-01 5.5687E-01 6.2110E-01 8.5153E-01 1.1117E+00 1.2068E+00 1.3405E+00 1.3510E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 620 res: 3.59E-02 1.66E-02 3.06E-02 5.53E-02 7.19E-02 4.26E-02 3.74E-02 1.58E-02 res: 7.29E-03 1.34E-02 ene: 2.05E-01 2.22E-01 3.59E-01 5.78E-01 6.48E-01 9.92E-01 1.07E+00 1.16E+00 ene: 1.20E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 632 res: 5.93E-07 3.16E-06 6.32E-06 1.49E-06 7.53E-07 4.34E-05 4.36E-06 1.01E-06 res: 9.22E-06 6.08E-05 ene: 2.05E-01 2.21E-01 3.58E-01 5.78E-01 6.47E-01 9.86E-01 1.07E+00 1.16E+00 ene: 1.20E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.0492E-01 2.2140E-01 3.5764E-01 5.7777E-01 6.4715E-01 9.8593E-01 1.0679E+00 1.1559E+00 1.1992E+00 1.3169E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 642 res: 5.14E-02 3.10E-02 5.61E-02 4.50E-02 4.78E-02 2.27E-02 3.00E-02 2.04E-02 res: 1.07E-02 4.55E-03 ene: 1.27E-01 2.96E-01 3.61E-01 6.19E-01 7.03E-01 1.05E+00 1.06E+00 1.09E+00 ene: 1.12E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 660 res: 3.01E-06 1.33E-06 4.59E-06 1.35E-05 8.76E-05 5.78E-06 4.75E-05 4.29E-05 res: 5.72E-05 1.34E-04 ene: 1.27E-01 2.96E-01 3.60E-01 6.18E-01 6.91E-01 1.05E+00 1.05E+00 1.09E+00 ene: 1.12E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2679E-01 2.9554E-01 3.5990E-01 6.1790E-01 6.9148E-01 1.0515E+00 1.0538E+00 1.0920E+00 1.1157E+00 1.2660E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 672 res: 7.45E-02 3.52E-02 7.98E-02 1.25E-02 3.81E-03 8.36E-03 1.25E-02 5.15E-03 res: 6.52E-03 1.57E-02 ene: 1.01E-01 3.70E-01 5.20E-01 5.33E-01 5.35E-01 6.79E-01 1.28E+00 1.35E+00 ene: 1.35E+00 1.51E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 684 res: 4.93E-06 1.16E-05 1.63E-06 1.60E-06 5.18E-06 1.57E-05 4.19E-06 2.42E-06 res: 1.57E-05 5.14E-05 ene: 9.94E-02 3.67E-01 5.20E-01 5.33E-01 5.33E-01 6.74E-01 1.28E+00 1.35E+00 ene: 1.35E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 9.9372E-02 3.6728E-01 5.1957E-01 5.3292E-01 5.3292E-01 6.7424E-01 1.2813E+00 1.3460E+00 1.3460E+00 1.5017E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 696 res: 4.73E-02 3.23E-02 3.93E-02 1.47E-02 1.48E-02 2.42E-02 2.48E-02 1.42E-02 res: 1.26E-02 1.27E-02 ene: 1.60E-01 3.05E-01 4.18E-01 5.30E-01 5.80E-01 7.23E-01 1.26E+00 1.34E+00 ene: 1.37E+00 1.53E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 708 res: 5.45E-06 1.63E-05 7.42E-06 5.79E-07 5.18E-06 1.16E-05 2.00E-05 1.14E-05 res: 2.19E-05 4.97E-04 ene: 1.59E-01 3.02E-01 4.16E-01 5.30E-01 5.79E-01 7.21E-01 1.26E+00 1.33E+00 ene: 1.37E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.5947E-01 3.0177E-01 4.1629E-01 5.2987E-01 5.7889E-01 7.2070E-01 1.2562E+00 1.3342E+00 1.3674E+00 1.5045E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 722 res: 3.33E-02 1.30E-02 1.08E-02 5.99E-02 3.49E-02 1.18E-01 9.50E-02 3.41E-02 res: 5.47E-03 8.30E-03 ene: 2.19E-01 2.73E-01 3.15E-01 5.46E-01 6.11E-01 8.46E-01 1.21E+00 1.25E+00 ene: 1.27E+00 1.42E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 736 res: 7.69E-07 1.43E-06 9.90E-07 1.24E-06 1.65E-05 3.35E-05 3.37E-05 1.97E-05 res: 3.44E-05 6.90E-05 ene: 2.19E-01 2.72E-01 3.15E-01 5.45E-01 6.09E-01 8.41E-01 1.21E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.1882E-01 2.7198E-01 3.1497E-01 5.4496E-01 6.0877E-01 8.4099E-01 1.2078E+00 1.2427E+00 1.2627E+00 1.4028E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 750 res: 4.77E-02 2.51E-02 1.80E-02 2.59E-02 2.23E-02 4.06E-02 4.55E-03 2.06E-02 res: 1.81E-02 1.40E-02 ene: 1.93E-01 2.57E-01 5.07E-01 5.22E-01 5.25E-01 6.66E-01 1.34E+00 1.41E+00 ene: 1.42E+00 1.57E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 764 res: 3.91E-07 6.11E-05 9.53E-06 7.81E-06 3.95E-05 4.39E-05 9.67E-05 1.36E-05 res: 1.06E-04 1.41E-03 ene: 1.93E-01 2.50E-01 5.06E-01 5.21E-01 5.21E-01 6.62E-01 1.33E+00 1.41E+00 ene: 1.41E+00 1.56E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.9305E-01 2.4950E-01 5.0581E-01 5.2081E-01 5.2081E-01 6.6223E-01 1.3332E+00 1.4091E+00 1.4091E+00 1.5584E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 778 res: 6.55E-02 6.52E-02 4.63E-02 3.19E-02 4.11E-02 2.98E-02 1.70E-02 2.07E-02 res: 2.26E-02 9.06E-03 ene: -4.53E-02 5.14E-01 5.70E-01 7.40E-01 7.78E-01 8.38E-01 9.90E-01 1.04E+00 ene: 1.10E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 794 res: 1.82E-05 7.90E-06 5.21E-05 1.22E-04 4.94E-05 3.95E-05 1.22E-04 2.07E-05 res: 2.06E-04 1.29E-04 ene: -4.69E-02 5.14E-01 5.66E-01 7.33E-01 7.75E-01 8.36E-01 9.84E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -4.6943E-02 5.1381E-01 5.6620E-01 7.3281E-01 7.7463E-01 8.3603E-01 9.8406E-01 1.0344E+00 1.0897E+00 1.2424E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 808 res: 7.43E-02 6.45E-02 5.20E-02 3.06E-02 3.17E-02 3.57E-02 3.25E-02 2.91E-02 res: 2.32E-02 1.32E-02 ene: 4.25E-03 3.94E-01 5.33E-01 6.58E-01 7.84E-01 8.98E-01 9.36E-01 1.05E+00 ene: 1.16E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 824 res: 2.91E-06 9.10E-06 2.05E-06 1.13E-05 7.47E-06 6.75E-06 2.68E-05 7.89E-06 res: 1.64E-05 5.98E-05 ene: 3.55E-03 3.93E-01 5.32E-01 6.57E-01 7.82E-01 8.97E-01 9.33E-01 1.05E+00 ene: 1.15E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 3.5520E-03 3.9261E-01 5.3224E-01 6.5659E-01 7.8190E-01 8.9692E-01 9.3275E-01 1.0502E+00 1.1544E+00 1.2167E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 836 res: 6.67E-02 5.37E-02 6.58E-02 4.32E-02 2.63E-02 4.11E-02 2.02E-02 2.98E-02 res: 1.52E-02 1.18E-02 ene: 7.43E-02 2.72E-01 5.36E-01 6.01E-01 7.89E-01 8.58E-01 1.02E+00 1.09E+00 ene: 1.14E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 852 res: 1.48E-06 1.98E-05 4.15E-05 2.87E-05 6.66E-06 2.91E-05 1.03E-05 2.60E-04 res: 1.84E-04 1.43E-04 ene: 7.36E-02 2.70E-01 5.33E-01 5.98E-01 7.88E-01 8.55E-01 1.02E+00 1.08E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 7.3559E-02 2.7045E-01 5.3284E-01 5.9842E-01 7.8817E-01 8.5477E-01 1.0198E+00 1.0767E+00 1.1337E+00 1.2738E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 864 res: 4.46E-02 7.23E-02 8.79E-02 4.31E-02 4.39E-02 3.11E-02 2.85E-02 2.65E-02 res: 1.21E-02 5.91E-03 ene: 1.54E-01 1.73E-01 5.45E-01 5.69E-01 8.02E-01 8.30E-01 1.06E+00 1.10E+00 ene: 1.16E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 880 res: 3.34E-06 5.97E-06 4.55E-06 1.89E-05 3.87E-06 4.87E-05 1.94E-05 1.03E-05 res: 5.70E-06 5.58E-05 ene: 1.54E-01 1.72E-01 5.45E-01 5.67E-01 8.01E-01 8.25E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.5370E-01 1.7232E-01 5.4453E-01 5.6701E-01 8.0117E-01 8.2503E-01 1.0545E+00 1.1022E+00 1.1612E+00 1.2305E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 892 res: 1.00E-01 3.30E-02 8.17E-02 2.78E-02 4.99E-02 8.69E-02 8.66E-02 4.49E-02 res: 3.11E-02 1.20E-02 ene: 2.20E-02 4.52E-01 5.07E-01 5.58E-01 7.10E-01 7.97E-01 1.06E+00 1.21E+00 ene: 1.26E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 904 res: 1.75E-05 4.34E-05 3.93E-05 8.36E-05 4.12E-05 1.07E-04 5.66E-05 2.32E-04 res: 4.30E-04 5.19E-03 ene: 2.06E-02 4.49E-01 5.03E-01 5.52E-01 7.07E-01 7.88E-01 1.05E+00 1.20E+00 ene: 1.26E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.0562E-02 4.4922E-01 5.0255E-01 5.5168E-01 7.0746E-01 7.8791E-01 1.0520E+00 1.1996E+00 1.2568E+00 1.3220E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 916 res: 6.47E-02 2.90E-02 3.55E-02 6.72E-02 3.76E-02 3.20E-02 4.74E-02 3.38E-02 res: 1.51E-02 1.13E-02 ene: 8.41E-02 3.41E-01 4.69E-01 5.00E-01 7.38E-01 8.86E-01 9.96E-01 1.21E+00 ene: 1.29E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 930 res: 9.18E-06 5.41E-06 8.02E-06 4.14E-05 7.12E-05 2.23E-04 1.68E-04 1.85E-05 res: 7.69E-05 1.94E-04 ene: 8.33E-02 3.41E-01 4.68E-01 4.97E-01 7.34E-01 8.70E-01 9.88E-01 1.21E+00 ene: 1.28E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 8.3263E-02 3.4076E-01 4.6809E-01 4.9681E-01 7.3401E-01 8.7027E-01 9.8821E-01 1.2135E+00 1.2847E+00 1.3098E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 942 res: 3.31E-02 1.67E-02 2.30E-02 2.10E-02 5.28E-02 2.36E-02 3.07E-02 1.89E-02 res: 2.97E-02 8.30E-03 ene: 1.65E-01 2.33E-01 4.33E-01 5.04E-01 7.61E-01 9.40E-01 1.01E+00 1.16E+00 ene: 1.24E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 956 res: 2.12E-06 4.42E-06 8.93E-06 2.80E-05 4.14E-05 3.42E-05 2.27E-06 2.01E-05 res: 3.12E-05 7.57E-05 ene: 1.65E-01 2.32E-01 4.32E-01 5.01E-01 7.56E-01 9.37E-01 1.01E+00 1.16E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.6466E-01 2.3215E-01 4.3205E-01 5.0097E-01 7.5610E-01 9.3736E-01 1.0087E+00 1.1611E+00 1.2407E+00 1.2818E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 968 res: 4.66E-02 1.33E-02 4.30E-02 4.33E-02 6.41E-02 7.56E-02 3.29E-02 2.33E-02 res: 3.14E-02 1.69E-02 ene: 1.37E-01 2.65E-01 4.09E-01 5.37E-01 7.92E-01 9.14E-01 1.05E+00 1.14E+00 ene: 1.21E+00 1.34E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 982 res: 7.29E-06 1.12E-06 9.39E-06 4.04E-05 3.94E-06 4.47E-05 2.37E-04 5.73E-05 res: 1.21E-04 2.22E-04 ene: 1.36E-01 2.65E-01 4.08E-01 5.33E-01 7.91E-01 9.11E-01 1.03E+00 1.14E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.3626E-01 2.6462E-01 4.0793E-01 5.3331E-01 7.9132E-01 9.1135E-01 1.0347E+00 1.1354E+00 1.2018E+00 1.2869E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 992 res: 7.25E-02 1.39E-02 9.08E-02 4.32E-02 3.76E-02 2.91E-02 3.90E-02 2.59E-02 res: 2.10E-02 1.90E-02 ene: 6.15E-02 3.60E-01 4.25E-01 5.90E-01 8.45E-01 8.83E-01 9.43E-01 1.14E+00 ene: 1.21E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1006 res: 7.58E-06 1.11E-06 3.38E-05 6.30E-05 7.07E-05 1.11E-04 1.65E-04 1.07E-04 res: 2.96E-04 1.37E-03 ene: 6.05E-02 3.60E-01 4.22E-01 5.86E-01 8.40E-01 8.78E-01 9.35E-01 1.13E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 6.0463E-02 3.5954E-01 4.2231E-01 5.8589E-01 8.4008E-01 8.7812E-01 9.3532E-01 1.1334E+00 1.1885E+00 1.3137E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1018 res: 5.76E-02 1.84E-02 4.13E-02 5.85E-03 2.99E-02 1.38E-02 1.84E-02 2.26E-02 res: 1.52E-02 5.69E-03 ene: 1.13E-01 3.80E-01 4.11E-01 4.77E-01 6.69E-01 7.67E-01 1.14E+00 1.33E+00 ene: 1.35E+00 1.47E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1032 res: 3.27E-06 2.58E-05 5.53E-06 5.13E-05 1.16E-05 1.25E-04 1.06E-04 5.53E-05 res: 1.35E-04 8.54E-04 ene: 1.13E-01 3.78E-01 4.10E-01 4.73E-01 6.68E-01 7.55E-01 1.14E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.1251E-01 3.7846E-01 4.1041E-01 4.7289E-01 6.6780E-01 7.5515E-01 1.1357E+00 1.3228E+00 1.3439E+00 1.4506E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1044 res: 3.34E-02 2.09E-02 1.81E-02 3.08E-02 5.66E-02 3.31E-02 3.55E-02 4.21E-02 res: 1.69E-02 1.97E-02 ene: 1.86E-01 3.09E-01 3.37E-01 4.63E-01 7.13E-01 8.55E-01 1.10E+00 1.22E+00 ene: 1.35E+00 1.49E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1058 res: 3.55E-06 1.47E-06 6.76E-06 8.69E-06 2.25E-05 1.55E-05 1.24E-04 1.72E-04 res: 1.12E-04 7.79E-04 ene: 1.86E-01 3.09E-01 3.36E-01 4.62E-01 7.10E-01 8.50E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.8563E-01 3.0923E-01 3.3585E-01 4.6166E-01 7.1002E-01 8.5041E-01 1.0902E+00 1.2044E+00 1.3437E+00 1.4540E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1072 res: 3.84E-02 5.76E-03 3.42E-02 4.78E-02 4.24E-02 2.71E-02 2.03E-02 2.00E-02 res: 2.44E-02 1.21E-02 ene: 2.17E-01 2.58E-01 3.23E-01 4.90E-01 7.53E-01 9.89E-01 1.05E+00 1.09E+00 ene: 1.29E+00 1.38E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1088 res: 4.32E-06 2.95E-06 9.92E-06 1.43E-05 4.74E-05 5.58E-06 4.35E-05 3.72E-05 res: 1.60E-06 1.28E-05 ene: 2.17E-01 2.58E-01 3.21E-01 4.88E-01 7.46E-01 9.89E-01 1.04E+00 1.08E+00 ene: 1.29E+00 1.38E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.1654E-01 2.5752E-01 3.2098E-01 4.8835E-01 7.4570E-01 9.8858E-01 1.0415E+00 1.0838E+00 1.2850E+00 1.3789E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1100 res: 3.83E-02 8.24E-03 2.04E-02 3.89E-02 7.84E-03 3.57E-02 1.86E-02 2.16E-02 res: 1.36E-02 1.79E-02 ene: 2.06E-01 2.66E-01 3.98E-01 4.62E-01 6.56E-01 7.48E-01 1.25E+00 1.26E+00 ene: 1.42E+00 1.57E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1112 res: 1.76E-06 2.96E-05 5.67E-06 1.96E-05 1.11E-05 3.28E-05 1.13E-05 1.59E-04 res: 1.75E-04 2.79E-03 ene: 2.06E-01 2.62E-01 3.97E-01 4.60E-01 6.55E-01 7.44E-01 1.24E+00 1.24E+00 ene: 1.41E+00 1.54E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.0593E-01 2.6220E-01 3.9742E-01 4.5987E-01 6.5499E-01 7.4424E-01 1.2391E+00 1.2414E+00 1.4140E+00 1.5423E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1124 res: 4.18E-02 1.12E-02 1.54E-02 4.39E-02 2.44E-02 3.62E-02 4.99E-02 2.41E-02 res: 1.87E-02 1.96E-02 ene: 1.53E-01 3.22E-01 3.77E-01 4.40E-01 8.41E-01 9.06E-01 9.51E-01 1.19E+00 ene: 1.34E+00 1.42E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1138 res: 2.38E-05 1.41E-05 1.40E-05 1.70E-04 4.40E-05 3.46E-04 1.28E-04 2.32E-04 res: 1.58E-04 4.10E-04 ene: 1.52E-01 3.21E-01 3.76E-01 4.31E-01 8.36E-01 8.84E-01 9.45E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.5172E-01 3.2081E-01 3.7649E-01 4.3111E-01 8.3552E-01 8.8450E-01 9.4504E-01 1.1743E+00 1.3222E+00 1.4121E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1152 res: 3.12E-02 3.01E-02 5.17E-02 2.65E-02 7.44E-02 2.37E-02 1.70E-02 5.90E-02 res: 4.87E-02 1.26E-02 ene: 2.31E-01 2.45E-01 3.66E-01 4.06E-01 8.72E-01 9.01E-01 1.00E+00 1.06E+00 ene: 1.36E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1168 res: 7.86E-07 2.70E-06 2.57E-06 4.73E-06 4.28E-06 2.46E-05 3.91E-05 2.80E-05 res: 3.64E-05 1.48E-04 ene: 2.31E-01 2.45E-01 3.65E-01 4.05E-01 8.71E-01 8.97E-01 9.97E-01 1.06E+00 ene: 1.36E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.3053E-01 2.4457E-01 3.6507E-01 4.0539E-01 8.7141E-01 8.9707E-01 9.9696E-01 1.0572E+00 1.3556E+00 1.4364E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1184 res: 2.31E-02 8.49E-03 2.47E-03 5.43E-02 6.00E-02 2.60E-02 1.62E-02 2.13E-02 res: 2.23E-02 1.22E-02 ene: 2.45E-01 2.99E-01 3.08E-01 3.85E-01 8.25E-01 8.88E-01 1.03E+00 1.09E+00 ene: 1.43E+00 1.57E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1202 res: 8.81E-07 2.87E-05 2.05E-06 9.46E-06 2.10E-05 5.20E-05 8.37E-06 9.65E-05 res: 1.11E-04 4.47E-04 ene: 2.45E-01 2.97E-01 3.08E-01 3.84E-01 8.23E-01 8.84E-01 1.03E+00 1.08E+00 ene: 1.42E+00 1.56E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.4461E-01 2.9703E-01 3.0788E-01 3.8371E-01 8.2340E-01 8.8377E-01 1.0290E+00 1.0771E+00 1.4229E+00 1.5593E+00 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1206 res: 4.41E-02 1.41E-02 6.16E-03 1.07E-02 4.10E-02 3.48E-03 2.24E-02 7.81E-03 res: 2.77E-02 1.47E-02 ene: -1.08E-01 8.02E-01 8.07E-01 8.11E-01 8.44E-01 8.47E-01 8.49E-01 9.36E-01 ene: 1.10E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1208 res: 1.71E-04 2.24E-06 4.82E-05 1.77E-04 1.67E-07 2.00E-05 1.22E-04 1.75E-04 res: 7.23E-04 6.74E-03 ene: -1.17E-01 8.02E-01 8.02E-01 8.02E-01 8.44E-01 8.44E-01 8.44E-01 9.29E-01 ene: 1.07E+00 1.07E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1671E-01 8.0164E-01 8.0165E-01 8.0184E-01 8.4434E-01 8.4435E-01 8.4448E-01 9.2878E-01 1.0663E+00 1.0694E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1212 res: 4.30E-02 5.35E-02 5.58E-03 2.14E-02 1.61E-02 1.28E-02 5.14E-03 1.14E-02 res: 8.14E-03 8.62E-03 ene: -9.68E-02 6.79E-01 7.71E-01 7.82E-01 8.79E-01 8.97E-01 9.01E-01 1.02E+00 ene: 1.03E+00 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1220 res: 1.02E-04 2.82E-04 1.97E-06 2.99E-04 2.58E-04 7.38E-06 1.98E-04 3.60E-05 res: 1.55E-04 5.90E-04 ene: -1.05E-01 6.66E-01 7.71E-01 7.71E-01 8.71E-01 8.96E-01 8.96E-01 1.02E+00 ene: 1.02E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0503E-01 6.6588E-01 7.7066E-01 7.7072E-01 8.7082E-01 8.9605E-01 8.9606E-01 1.0171E+00 1.0171E+00 1.0328E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1226 res: 6.01E-02 7.60E-02 7.36E-03 3.29E-02 2.12E-02 1.39E-02 8.38E-03 9.75E-03 res: 1.18E-02 8.54E-03 ene: -7.07E-02 5.18E-01 7.36E-01 7.42E-01 8.70E-01 9.14E-01 9.24E-01 1.00E+00 ene: 1.01E+00 1.07E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1238 res: 7.55E-05 1.20E-04 5.85E-07 1.34E-04 3.09E-04 4.46E-06 3.52E-04 7.18E-06 res: 2.00E-04 5.19E-04 ene: -7.44E-02 5.11E-01 7.36E-01 7.36E-01 8.58E-01 9.13E-01 9.13E-01 9.99E-01 ene: 9.99E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -7.4426E-02 5.1131E-01 7.3626E-01 7.3632E-01 8.5840E-01 9.1332E-01 9.1342E-01 9.9913E-01 9.9920E-01 1.0488E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1246 res: 7.28E-02 7.09E-02 7.17E-03 3.28E-02 2.05E-02 1.04E-02 1.55E-02 1.43E-02 res: 8.30E-03 1.09E-02 ene: -2.19E-02 3.77E-01 7.22E-01 7.25E-01 8.45E-01 8.47E-01 8.73E-01 9.92E-01 ene: 1.10E+00 1.11E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1264 res: 2.47E-05 1.16E-04 5.29E-08 8.80E-05 7.14E-07 1.91E-05 4.23E-04 2.74E-04 res: 2.38E-07 1.86E-04 ene: -2.37E-02 3.70E-01 7.22E-01 7.22E-01 8.44E-01 8.44E-01 8.51E-01 9.83E-01 ene: 1.10E+00 1.10E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -2.3677E-02 3.7014E-01 7.2199E-01 7.2201E-01 8.4445E-01 8.4448E-01 8.5145E-01 9.8335E-01 1.0980E+00 1.0980E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1280 res: 5.96E-02 9.27E-02 7.76E-02 2.04E-02 3.92E-02 2.39E-02 1.30E-02 1.96E-02 res: 1.38E-02 1.31E-02 ene: 4.75E-02 2.48E-01 7.26E-01 7.37E-01 7.88E-01 8.05E-01 8.86E-01 9.41E-01 ene: 1.22E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1296 res: 5.16E-07 6.91E-05 4.96E-07 3.86E-04 8.16E-07 6.97E-04 1.10E-03 7.93E-04 res: 1.77E-06 4.23E-04 ene: 4.69E-02 2.45E-01 7.26E-01 7.26E-01 7.87E-01 7.88E-01 8.61E-01 9.30E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 4.6933E-02 2.4513E-01 7.2566E-01 7.2582E-01 7.8750E-01 7.8765E-01 8.6053E-01 9.3030E-01 1.2236E+00 1.2236E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1316 res: 2.94E-02 9.15E-02 1.78E-02 5.60E-02 6.24E-02 1.89E-02 9.05E-02 5.35E-02 res: 9.32E-02 9.84E-03 ene: 1.29E-01 1.46E-01 7.44E-01 7.48E-01 7.52E-01 7.57E-01 8.75E-01 9.02E-01 ene: 1.31E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1332 res: 3.63E-06 1.28E-06 2.91E-06 3.27E-05 7.83E-06 4.93E-05 3.56E-06 1.05E-05 res: 4.26E-06 1.34E-04 ene: 1.28E-01 1.46E-01 7.44E-01 7.44E-01 7.51E-01 7.51E-01 8.74E-01 9.00E-01 ene: 1.31E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2782E-01 1.4584E-01 7.4355E-01 7.4357E-01 7.5149E-01 7.5149E-01 8.7422E-01 8.9960E-01 1.3100E+00 1.3100E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1336 res: 4.71E-02 4.16E-02 8.06E-03 1.75E-02 2.16E-02 1.52E-02 1.29E-02 2.86E-02 res: 2.42E-02 1.37E-02 ene: -9.23E-02 7.14E-01 7.22E-01 7.24E-01 8.32E-01 9.25E-01 9.61E-01 9.69E-01 ene: 1.04E+00 1.12E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1344 res: 1.07E-04 1.74E-05 4.71E-05 1.65E-04 3.70E-04 2.02E-05 4.90E-05 2.05E-04 res: 1.33E-04 2.15E-04 ene: -1.02E-01 7.12E-01 7.12E-01 7.21E-01 8.15E-01 9.24E-01 9.58E-01 9.58E-01 ene: 1.04E+00 1.10E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0153E-01 7.1210E-01 7.1214E-01 7.2055E-01 8.1520E-01 9.2372E-01 9.5751E-01 9.5752E-01 1.0373E+00 1.0989E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1352 res: 6.28E-02 7.46E-02 4.31E-02 1.82E-02 2.17E-02 5.78E-02 3.27E-02 2.20E-02 res: 2.52E-02 2.44E-02 ene: -7.50E-02 5.74E-01 6.78E-01 7.44E-01 8.24E-01 8.54E-01 9.79E-01 1.02E+00 ene: 1.12E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1360 res: 5.97E-05 1.79E-04 1.03E-04 6.25E-04 1.71E-04 5.18E-05 3.47E-04 7.04E-04 res: 3.20E-03 1.81E-03 ene: -7.84E-02 5.67E-01 6.73E-01 7.28E-01 8.20E-01 8.50E-01 9.70E-01 1.01E+00 ene: 1.07E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -7.8383E-02 5.6730E-01 6.7253E-01 7.2791E-01 8.2046E-01 8.4964E-01 9.7015E-01 1.0062E+00 1.0709E+00 1.1498E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1368 res: 7.91E-02 8.08E-02 4.41E-02 3.13E-02 1.95E-02 3.00E-02 1.56E-02 3.85E-02 res: 1.81E-02 1.71E-02 ene: -3.29E-02 4.27E-01 6.53E-01 7.19E-01 7.48E-01 9.29E-01 9.56E-01 9.84E-01 ene: 1.08E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1380 res: 9.89E-06 6.41E-05 2.91E-05 9.58E-05 1.17E-04 5.17E-06 9.67E-05 2.89E-04 res: 6.90E-05 3.07E-04 ene: -3.40E-02 4.23E-01 6.52E-01 7.14E-01 7.43E-01 9.28E-01 9.51E-01 9.71E-01 ene: 1.07E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -3.4000E-02 4.2312E-01 6.5169E-01 7.1422E-01 7.4329E-01 9.2842E-01 9.5124E-01 9.7096E-01 1.0747E+00 1.1491E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1396 res: 7.39E-02 7.00E-02 6.69E-02 3.75E-02 2.93E-02 3.40E-02 1.43E-02 3.95E-02 res: 2.90E-02 2.15E-02 ene: 3.14E-02 2.95E-01 6.52E-01 6.83E-01 7.18E-01 8.98E-01 9.59E-01 1.01E+00 ene: 1.09E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1414 res: 6.86E-06 2.86E-05 3.01E-05 1.07E-04 3.47E-05 1.29E-04 3.76E-05 2.56E-04 res: 4.50E-04 3.65E-04 ene: 3.04E-02 2.93E-01 6.50E-01 6.78E-01 7.16E-01 8.93E-01 9.58E-01 9.99E-01 ene: 1.08E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 3.0415E-02 2.9348E-01 6.5006E-01 6.7812E-01 7.1619E-01 8.9321E-01 9.5768E-01 9.9891E-01 1.0802E+00 1.2651E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1432 res: 4.36E-02 9.71E-03 2.99E-02 2.65E-02 3.13E-02 4.20E-02 2.77E-02 3.48E-02 res: 5.54E-02 2.02E-02 ene: 1.14E-01 1.83E-01 6.37E-01 6.68E-01 7.36E-01 8.56E-01 9.60E-01 9.84E-01 ene: 1.23E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1448 res: 2.08E-05 2.66E-05 9.04E-05 7.55E-05 9.08E-05 2.93E-04 7.53E-05 5.80E-05 res: 1.12E-03 9.79E-04 ene: 1.13E-01 1.81E-01 6.32E-01 6.65E-01 7.33E-01 8.48E-01 9.56E-01 9.82E-01 ene: 1.20E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.1263E-01 1.8099E-01 6.3226E-01 6.6549E-01 7.3321E-01 8.4814E-01 9.5649E-01 9.8197E-01 1.2007E+00 1.3128E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1460 res: 5.27E-02 8.43E-02 1.24E-01 4.09E-02 1.89E-02 2.17E-02 6.72E-02 6.08E-02 res: 2.93E-02 1.31E-02 ene: 8.45E-02 2.17E-01 6.05E-01 7.00E-01 7.70E-01 8.23E-01 9.30E-01 1.05E+00 ene: 1.22E+00 1.34E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1476 res: 8.97E-06 2.42E-05 1.94E-05 9.43E-06 1.18E-04 9.98E-05 4.94E-05 1.45E-03 res: 1.12E-03 1.16E-03 ene: 8.33E-02 2.16E-01 6.04E-01 6.99E-01 7.67E-01 8.21E-01 9.29E-01 1.02E+00 ene: 1.20E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 8.3323E-02 2.1608E-01 6.0359E-01 6.9905E-01 7.6683E-01 8.2076E-01 9.2869E-01 1.0156E+00 1.1990E+00 1.2586E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1494 res: 6.96E-02 4.64E-02 1.00E-01 4.07E-02 2.31E-02 2.57E-02 4.40E-02 1.67E-02 res: 1.91E-02 1.25E-02 ene: 8.38E-03 3.36E-01 5.96E-01 7.51E-01 8.16E-01 8.20E-01 9.17E-01 1.06E+00 ene: 1.07E+00 1.18E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1508 res: 4.03E-06 4.77E-06 8.27E-06 7.51E-06 5.55E-07 8.64E-06 2.00E-05 4.99E-06 res: 6.15E-06 2.75E-05 ene: 7.06E-03 3.35E-01 5.94E-01 7.50E-01 8.16E-01 8.18E-01 9.15E-01 1.06E+00 ene: 1.07E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 7.0581E-03 3.3528E-01 5.9444E-01 7.5018E-01 8.1612E-01 8.1849E-01 9.1498E-01 1.0560E+00 1.0653E+00 1.1724E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1520 res: 7.93E-02 7.48E-02 6.53E-02 5.26E-02 1.24E-02 1.52E-02 2.62E-02 2.39E-02 res: 2.20E-02 1.21E-02 ene: -4.85E-02 4.76E-01 6.07E-01 8.11E-01 8.35E-01 8.87E-01 9.15E-01 9.56E-01 ene: 1.04E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1534 res: 1.62E-05 6.64E-05 2.19E-05 1.80E-05 4.24E-05 8.04E-06 5.90E-05 8.95E-06 res: 8.17E-05 3.01E-04 ene: -5.04E-02 4.69E-01 6.05E-01 8.10E-01 8.33E-01 8.86E-01 9.12E-01 9.55E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.0380E-02 4.6945E-01 6.0497E-01 8.0977E-01 8.3267E-01 8.8616E-01 9.1226E-01 9.5524E-01 1.0349E+00 1.1486E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1538 res: 6.18E-02 9.70E-02 4.67E-02 3.33E-02 1.97E-02 3.67E-02 4.89E-03 1.65E-02 res: 8.37E-03 2.81E-02 ene: -8.43E-02 6.05E-01 6.54E-01 8.35E-01 8.67E-01 9.03E-01 9.28E-01 9.73E-01 ene: 9.95E-01 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1548 res: 6.15E-05 1.40E-05 8.46E-05 6.96E-05 3.11E-04 4.08E-05 6.39E-05 1.50E-04 res: 9.49E-04 1.39E-03 ene: -8.81E-02 6.03E-01 6.47E-01 8.32E-01 8.58E-01 9.01E-01 9.25E-01 9.59E-01 ene: 9.73E-01 1.15E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -8.8063E-02 6.0317E-01 6.4711E-01 8.3217E-01 8.5767E-01 9.0116E-01 9.2532E-01 9.5922E-01 9.7330E-01 1.1482E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1558 res: 7.04E-02 5.86E-02 7.25E-03 1.72E-02 6.76E-02 7.02E-02 6.16E-02 8.59E-02 res: 2.71E-02 1.95E-02 ene: -5.67E-02 6.29E-01 6.33E-01 6.37E-01 7.27E-01 7.72E-01 1.10E+00 1.11E+00 ene: 1.16E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1572 res: 8.50E-05 5.85E-07 4.63E-05 1.51E-04 9.56E-05 2.13E-04 2.11E-05 3.18E-04 res: 5.28E-04 2.63E-03 ene: -6.09E-02 6.29E-01 6.29E-01 6.29E-01 7.20E-01 7.59E-01 1.10E+00 1.10E+00 ene: 1.14E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.0853E-02 6.2861E-01 6.2862E-01 6.2868E-01 7.1981E-01 7.5878E-01 1.0996E+00 1.1003E+00 1.1372E+00 1.2135E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1582 res: 8.52E-02 7.31E-02 7.79E-03 2.49E-02 6.48E-02 6.44E-02 6.90E-02 5.33E-02 res: 2.91E-02 1.39E-02 ene: -2.13E-02 4.93E-01 6.03E-01 6.32E-01 6.59E-01 7.94E-01 1.09E+00 1.14E+00 ene: 1.21E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1594 res: 1.06E-05 6.93E-06 1.35E-05 2.52E-05 1.25E-05 3.59E-05 3.03E-05 8.61E-05 res: 3.53E-05 8.72E-05 ene: -2.36E-02 4.92E-01 6.02E-01 6.29E-01 6.57E-01 7.86E-01 1.08E+00 1.12E+00 ene: 1.21E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -2.3616E-02 4.9189E-01 6.0170E-01 6.2855E-01 6.5728E-01 7.8598E-01 1.0845E+00 1.1240E+00 1.2071E+00 1.2166E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1608 res: 8.63E-02 4.37E-02 6.02E-02 3.94E-02 1.88E-02 3.58E-02 1.94E-02 4.05E-02 res: 2.30E-02 1.59E-02 ene: 3.48E-02 3.61E-01 5.60E-01 5.94E-01 6.62E-01 8.97E-01 1.03E+00 1.12E+00 ene: 1.18E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1622 res: 3.51E-06 1.11E-05 2.23E-05 2.08E-05 2.56E-05 2.25E-04 2.05E-04 1.57E-04 res: 3.69E-04 2.86E-04 ene: 3.38E-02 3.60E-01 5.59E-01 5.93E-01 6.60E-01 8.87E-01 1.02E+00 1.12E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 3.3786E-02 3.5958E-01 5.5881E-01 5.9268E-01 6.6012E-01 8.8658E-01 1.0192E+00 1.1182E+00 1.1650E+00 1.3166E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1636 res: 5.51E-02 2.32E-02 3.37E-02 4.20E-02 4.18E-02 4.62E-02 1.36E-02 5.46E-02 res: 1.61E-02 1.04E-02 ene: 1.11E-01 2.43E-01 5.10E-01 6.04E-01 6.74E-01 9.75E-01 9.98E-01 1.10E+00 ene: 1.18E+00 1.34E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1654 res: 1.46E-05 6.39E-06 5.69E-05 1.52E-05 4.24E-05 8.39E-05 5.01E-05 2.61E-04 res: 5.24E-04 2.42E-04 ene: 1.10E-01 2.42E-01 5.06E-01 6.02E-01 6.72E-01 9.72E-01 9.97E-01 1.10E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.1004E-01 2.4199E-01 5.0619E-01 6.0250E-01 6.7217E-01 9.7180E-01 9.9678E-01 1.0950E+00 1.1596E+00 1.3241E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1664 res: 4.11E-02 5.86E-02 9.14E-02 4.53E-02 5.67E-02 3.17E-02 4.71E-02 1.22E-02 res: 1.75E-02 9.29E-03 ene: 1.39E-01 2.08E-01 4.74E-01 6.31E-01 7.15E-01 9.41E-01 1.04E+00 1.16E+00 ene: 1.18E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1678 res: 4.64E-06 1.40E-05 1.48E-05 2.05E-07 1.13E-04 3.45E-05 1.10E-04 4.30E-05 res: 5.41E-05 2.54E-05 ene: 1.39E-01 2.07E-01 4.73E-01 6.30E-01 7.02E-01 9.39E-01 1.03E+00 1.16E+00 ene: 1.18E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.3896E-01 2.0674E-01 4.7273E-01 6.2996E-01 7.0245E-01 9.3860E-01 1.0284E+00 1.1582E+00 1.1751E+00 1.1911E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1692 res: 6.48E-02 2.57E-02 1.10E-01 5.38E-02 3.07E-02 2.27E-02 3.50E-02 8.43E-03 res: 1.49E-02 1.81E-02 ene: 5.75E-02 3.17E-01 4.64E-01 6.80E-01 7.54E-01 9.24E-01 1.01E+00 1.05E+00 ene: 1.15E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1708 res: 8.70E-07 1.26E-05 4.52E-05 5.34E-05 5.44E-05 4.92E-06 1.99E-05 9.43E-06 res: 5.40E-05 4.26E-05 ene: 5.71E-02 3.16E-01 4.59E-01 6.75E-01 7.49E-01 9.23E-01 1.01E+00 1.05E+00 ene: 1.14E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 5.7120E-02 3.1612E-01 4.5948E-01 6.7529E-01 7.4939E-01 9.2327E-01 1.0052E+00 1.0493E+00 1.1416E+00 1.2375E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1720 res: 7.87E-02 8.09E-02 5.11E-02 6.53E-02 4.73E-02 5.30E-02 1.71E-02 1.23E-02 res: 2.36E-02 3.28E-02 ene: -5.46E-03 4.26E-01 4.89E-01 7.39E-01 8.15E-01 9.14E-01 9.42E-01 9.73E-01 ene: 1.08E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1734 res: 5.91E-06 9.51E-06 1.89E-05 3.04E-06 1.71E-05 1.07E-05 1.31E-05 2.32E-06 res: 2.74E-05 6.30E-04 ene: -6.74E-03 4.24E-01 4.85E-01 7.38E-01 8.12E-01 9.13E-01 9.40E-01 9.73E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.7421E-03 4.2369E-01 4.8488E-01 7.3836E-01 8.1221E-01 9.1318E-01 9.4033E-01 9.7299E-01 1.0727E+00 1.2818E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1746 res: 9.37E-02 7.37E-02 7.96E-03 6.81E-03 4.43E-02 9.27E-02 7.15E-02 5.27E-02 res: 2.21E-02 1.05E-02 ene: 8.54E-03 5.36E-01 5.65E-01 5.71E-01 5.74E-01 7.15E-01 1.20E+00 1.23E+00 ene: 1.24E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1758 res: 9.54E-06 2.09E-05 2.15E-05 1.29E-05 4.00E-05 4.41E-05 1.76E-05 5.17E-06 res: 4.51E-05 4.70E-04 ene: 6.55E-03 5.33E-01 5.61E-01 5.69E-01 5.69E-01 7.08E-01 1.20E+00 1.23E+00 ene: 1.23E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 6.5509E-03 5.3258E-01 5.6070E-01 5.6862E-01 5.6862E-01 7.0753E-01 1.1990E+00 1.2309E+00 1.2309E+00 1.3886E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1770 res: 8.11E-02 4.29E-02 3.27E-02 3.36E-02 1.51E-02 5.27E-02 2.68E-02 4.19E-02 res: 1.55E-02 6.15E-03 ene: 5.79E-02 4.37E-01 4.60E-01 5.56E-01 6.09E-01 7.58E-01 1.18E+00 1.26E+00 ene: 1.35E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1782 res: 1.05E-05 5.29E-06 5.38E-05 3.55E-05 7.79E-05 1.83E-04 2.38E-04 1.47E-04 res: 1.24E-04 3.61E-04 ene: 5.67E-02 4.37E-01 4.57E-01 5.54E-01 6.05E-01 7.43E-01 1.16E+00 1.25E+00 ene: 1.35E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 5.6722E-02 4.3679E-01 4.5711E-01 5.5383E-01 6.0459E-01 7.4301E-01 1.1609E+00 1.2464E+00 1.3455E+00 1.3621E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1794 res: 5.27E-02 1.97E-02 3.84E-02 1.51E-02 2.90E-02 5.26E-02 4.79E-02 2.01E-02 res: 9.66E-03 1.34E-02 ene: 1.27E-01 3.21E-01 3.98E-01 5.57E-01 6.22E-01 8.55E-01 1.12E+00 1.22E+00 ene: 1.34E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1808 res: 6.93E-06 6.04E-06 1.78E-05 6.70E-06 4.35E-06 2.41E-05 1.06E-04 4.26E-04 res: 2.08E-05 4.42E-04 ene: 1.26E-01 3.20E-01 3.96E-01 5.57E-01 6.21E-01 8.52E-01 1.11E+00 1.21E+00 ene: 1.34E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2595E-01 3.1972E-01 3.9628E-01 5.5687E-01 6.2110E-01 8.5153E-01 1.1117E+00 1.2068E+00 1.3405E+00 1.3510E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1822 res: 3.59E-02 1.66E-02 3.06E-02 5.53E-02 7.19E-02 4.26E-02 3.74E-02 1.58E-02 res: 7.29E-03 1.34E-02 ene: 2.05E-01 2.22E-01 3.59E-01 5.78E-01 6.48E-01 9.92E-01 1.07E+00 1.16E+00 ene: 1.20E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1834 res: 5.93E-07 3.16E-06 6.32E-06 1.49E-06 7.53E-07 4.34E-05 4.36E-06 1.01E-06 res: 9.22E-06 6.08E-05 ene: 2.05E-01 2.21E-01 3.58E-01 5.78E-01 6.47E-01 9.86E-01 1.07E+00 1.16E+00 ene: 1.20E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.0492E-01 2.2140E-01 3.5764E-01 5.7777E-01 6.4715E-01 9.8593E-01 1.0679E+00 1.1559E+00 1.1992E+00 1.3169E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1844 res: 5.14E-02 3.10E-02 5.61E-02 4.50E-02 4.78E-02 2.27E-02 3.00E-02 2.04E-02 res: 1.07E-02 4.55E-03 ene: 1.27E-01 2.96E-01 3.61E-01 6.19E-01 7.03E-01 1.05E+00 1.06E+00 1.09E+00 ene: 1.12E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1862 res: 3.01E-06 1.33E-06 4.59E-06 1.35E-05 8.76E-05 5.78E-06 4.75E-05 4.29E-05 res: 5.72E-05 1.34E-04 ene: 1.27E-01 2.96E-01 3.60E-01 6.18E-01 6.91E-01 1.05E+00 1.05E+00 1.09E+00 ene: 1.12E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2679E-01 2.9554E-01 3.5990E-01 6.1790E-01 6.9148E-01 1.0515E+00 1.0538E+00 1.0920E+00 1.1157E+00 1.2660E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1874 res: 7.45E-02 3.52E-02 7.98E-02 1.25E-02 3.81E-03 8.36E-03 1.25E-02 5.15E-03 res: 6.52E-03 1.57E-02 ene: 1.01E-01 3.70E-01 5.20E-01 5.33E-01 5.35E-01 6.79E-01 1.28E+00 1.35E+00 ene: 1.35E+00 1.51E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1886 res: 4.93E-06 1.16E-05 1.63E-06 1.60E-06 5.18E-06 1.57E-05 4.19E-06 2.42E-06 res: 1.57E-05 5.14E-05 ene: 9.94E-02 3.67E-01 5.20E-01 5.33E-01 5.33E-01 6.74E-01 1.28E+00 1.35E+00 ene: 1.35E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 9.9372E-02 3.6728E-01 5.1957E-01 5.3292E-01 5.3292E-01 6.7424E-01 1.2813E+00 1.3460E+00 1.3460E+00 1.5017E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1898 res: 4.73E-02 3.23E-02 3.93E-02 1.47E-02 1.48E-02 2.42E-02 2.48E-02 1.42E-02 res: 1.26E-02 1.27E-02 ene: 1.60E-01 3.05E-01 4.18E-01 5.30E-01 5.80E-01 7.23E-01 1.26E+00 1.34E+00 ene: 1.37E+00 1.53E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1910 res: 5.45E-06 1.63E-05 7.42E-06 5.79E-07 5.18E-06 1.16E-05 2.00E-05 1.14E-05 res: 2.19E-05 4.97E-04 ene: 1.59E-01 3.02E-01 4.16E-01 5.30E-01 5.79E-01 7.21E-01 1.26E+00 1.33E+00 ene: 1.37E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.5947E-01 3.0177E-01 4.1629E-01 5.2987E-01 5.7889E-01 7.2070E-01 1.2562E+00 1.3342E+00 1.3674E+00 1.5045E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1924 res: 3.33E-02 1.30E-02 1.08E-02 5.99E-02 3.49E-02 1.18E-01 9.50E-02 3.41E-02 res: 5.47E-03 8.30E-03 ene: 2.19E-01 2.73E-01 3.15E-01 5.46E-01 6.11E-01 8.46E-01 1.21E+00 1.25E+00 ene: 1.27E+00 1.42E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1938 res: 7.69E-07 1.43E-06 9.90E-07 1.24E-06 1.65E-05 3.35E-05 3.37E-05 1.97E-05 res: 3.44E-05 6.90E-05 ene: 2.19E-01 2.72E-01 3.15E-01 5.45E-01 6.09E-01 8.41E-01 1.21E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.1882E-01 2.7198E-01 3.1497E-01 5.4496E-01 6.0877E-01 8.4099E-01 1.2078E+00 1.2427E+00 1.2627E+00 1.4028E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1952 res: 4.77E-02 2.51E-02 1.80E-02 2.59E-02 2.23E-02 4.06E-02 4.55E-03 2.06E-02 res: 1.81E-02 1.40E-02 ene: 1.93E-01 2.57E-01 5.07E-01 5.22E-01 5.25E-01 6.66E-01 1.34E+00 1.41E+00 ene: 1.42E+00 1.57E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1966 res: 3.91E-07 6.11E-05 9.53E-06 7.81E-06 3.95E-05 4.39E-05 9.67E-05 1.36E-05 res: 1.06E-04 1.41E-03 ene: 1.93E-01 2.50E-01 5.06E-01 5.21E-01 5.21E-01 6.62E-01 1.33E+00 1.41E+00 ene: 1.41E+00 1.56E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.9305E-01 2.4950E-01 5.0581E-01 5.2081E-01 5.2081E-01 6.6223E-01 1.3332E+00 1.4091E+00 1.4091E+00 1.5584E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 1980 res: 6.55E-02 6.52E-02 4.63E-02 3.19E-02 4.11E-02 2.98E-02 1.70E-02 2.07E-02 res: 2.26E-02 9.06E-03 ene: -4.53E-02 5.14E-01 5.70E-01 7.40E-01 7.78E-01 8.38E-01 9.90E-01 1.04E+00 ene: 1.10E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 1996 res: 1.82E-05 7.90E-06 5.21E-05 1.22E-04 4.94E-05 3.95E-05 1.22E-04 2.07E-05 res: 2.06E-04 1.29E-04 ene: -4.69E-02 5.14E-01 5.66E-01 7.33E-01 7.75E-01 8.36E-01 9.84E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -4.6943E-02 5.1381E-01 5.6620E-01 7.3281E-01 7.7463E-01 8.3603E-01 9.8406E-01 1.0344E+00 1.0897E+00 1.2424E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2010 res: 7.43E-02 6.45E-02 5.20E-02 3.06E-02 3.17E-02 3.57E-02 3.25E-02 2.91E-02 res: 2.32E-02 1.32E-02 ene: 4.25E-03 3.94E-01 5.33E-01 6.58E-01 7.84E-01 8.98E-01 9.36E-01 1.05E+00 ene: 1.16E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2026 res: 2.91E-06 9.10E-06 2.05E-06 1.13E-05 7.47E-06 6.75E-06 2.68E-05 7.89E-06 res: 1.64E-05 5.98E-05 ene: 3.55E-03 3.93E-01 5.32E-01 6.57E-01 7.82E-01 8.97E-01 9.33E-01 1.05E+00 ene: 1.15E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 3.5520E-03 3.9261E-01 5.3224E-01 6.5659E-01 7.8190E-01 8.9692E-01 9.3275E-01 1.0502E+00 1.1544E+00 1.2167E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2038 res: 6.67E-02 5.37E-02 6.58E-02 4.32E-02 2.63E-02 4.11E-02 2.02E-02 2.98E-02 res: 1.52E-02 1.18E-02 ene: 7.43E-02 2.72E-01 5.36E-01 6.01E-01 7.89E-01 8.58E-01 1.02E+00 1.09E+00 ene: 1.14E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2054 res: 1.48E-06 1.98E-05 4.15E-05 2.87E-05 6.66E-06 2.91E-05 1.03E-05 2.60E-04 res: 1.84E-04 1.43E-04 ene: 7.36E-02 2.70E-01 5.33E-01 5.98E-01 7.88E-01 8.55E-01 1.02E+00 1.08E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 7.3559E-02 2.7045E-01 5.3284E-01 5.9842E-01 7.8817E-01 8.5477E-01 1.0198E+00 1.0767E+00 1.1337E+00 1.2738E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2066 res: 4.46E-02 7.23E-02 8.79E-02 4.31E-02 4.39E-02 3.11E-02 2.85E-02 2.65E-02 res: 1.21E-02 5.91E-03 ene: 1.54E-01 1.73E-01 5.45E-01 5.69E-01 8.02E-01 8.30E-01 1.06E+00 1.10E+00 ene: 1.16E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2082 res: 3.34E-06 5.97E-06 4.55E-06 1.89E-05 3.87E-06 4.87E-05 1.94E-05 1.03E-05 res: 5.70E-06 5.58E-05 ene: 1.54E-01 1.72E-01 5.45E-01 5.67E-01 8.01E-01 8.25E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.5370E-01 1.7232E-01 5.4453E-01 5.6701E-01 8.0117E-01 8.2503E-01 1.0545E+00 1.1022E+00 1.1612E+00 1.2305E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2094 res: 1.00E-01 3.30E-02 8.17E-02 2.78E-02 4.99E-02 8.69E-02 8.66E-02 4.49E-02 res: 3.11E-02 1.20E-02 ene: 2.20E-02 4.52E-01 5.07E-01 5.58E-01 7.10E-01 7.97E-01 1.06E+00 1.21E+00 ene: 1.26E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2106 res: 1.75E-05 4.34E-05 3.93E-05 8.36E-05 4.12E-05 1.07E-04 5.66E-05 2.32E-04 res: 4.30E-04 5.19E-03 ene: 2.06E-02 4.49E-01 5.03E-01 5.52E-01 7.07E-01 7.88E-01 1.05E+00 1.20E+00 ene: 1.26E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.0562E-02 4.4922E-01 5.0255E-01 5.5168E-01 7.0746E-01 7.8791E-01 1.0520E+00 1.1996E+00 1.2568E+00 1.3220E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2118 res: 6.47E-02 2.90E-02 3.55E-02 6.72E-02 3.76E-02 3.20E-02 4.74E-02 3.38E-02 res: 1.51E-02 1.13E-02 ene: 8.41E-02 3.41E-01 4.69E-01 5.00E-01 7.38E-01 8.86E-01 9.96E-01 1.21E+00 ene: 1.29E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2132 res: 9.18E-06 5.41E-06 8.02E-06 4.14E-05 7.12E-05 2.23E-04 1.68E-04 1.85E-05 res: 7.69E-05 1.94E-04 ene: 8.33E-02 3.41E-01 4.68E-01 4.97E-01 7.34E-01 8.70E-01 9.88E-01 1.21E+00 ene: 1.28E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 8.3263E-02 3.4076E-01 4.6809E-01 4.9681E-01 7.3401E-01 8.7027E-01 9.8821E-01 1.2135E+00 1.2847E+00 1.3098E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2144 res: 3.31E-02 1.67E-02 2.30E-02 2.10E-02 5.28E-02 2.36E-02 3.07E-02 1.89E-02 res: 2.97E-02 8.30E-03 ene: 1.65E-01 2.33E-01 4.33E-01 5.04E-01 7.61E-01 9.40E-01 1.01E+00 1.16E+00 ene: 1.24E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2158 res: 2.12E-06 4.42E-06 8.93E-06 2.80E-05 4.14E-05 3.42E-05 2.27E-06 2.01E-05 res: 3.12E-05 7.57E-05 ene: 1.65E-01 2.32E-01 4.32E-01 5.01E-01 7.56E-01 9.37E-01 1.01E+00 1.16E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.6466E-01 2.3215E-01 4.3205E-01 5.0097E-01 7.5610E-01 9.3736E-01 1.0087E+00 1.1611E+00 1.2407E+00 1.2818E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2170 res: 4.66E-02 1.33E-02 4.30E-02 4.33E-02 6.41E-02 7.56E-02 3.29E-02 2.33E-02 res: 3.14E-02 1.69E-02 ene: 1.37E-01 2.65E-01 4.09E-01 5.37E-01 7.92E-01 9.14E-01 1.05E+00 1.14E+00 ene: 1.21E+00 1.34E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2184 res: 7.29E-06 1.12E-06 9.39E-06 4.04E-05 3.94E-06 4.47E-05 2.37E-04 5.73E-05 res: 1.21E-04 2.22E-04 ene: 1.36E-01 2.65E-01 4.08E-01 5.33E-01 7.91E-01 9.11E-01 1.03E+00 1.14E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.3626E-01 2.6462E-01 4.0793E-01 5.3331E-01 7.9132E-01 9.1135E-01 1.0347E+00 1.1354E+00 1.2018E+00 1.2869E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2194 res: 7.25E-02 1.39E-02 9.08E-02 4.32E-02 3.76E-02 2.91E-02 3.90E-02 2.59E-02 res: 2.10E-02 1.90E-02 ene: 6.15E-02 3.60E-01 4.25E-01 5.90E-01 8.45E-01 8.83E-01 9.43E-01 1.14E+00 ene: 1.21E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2208 res: 7.58E-06 1.11E-06 3.38E-05 6.30E-05 7.07E-05 1.11E-04 1.65E-04 1.07E-04 res: 2.96E-04 1.37E-03 ene: 6.05E-02 3.60E-01 4.22E-01 5.86E-01 8.40E-01 8.78E-01 9.35E-01 1.13E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 6.0463E-02 3.5954E-01 4.2231E-01 5.8589E-01 8.4008E-01 8.7812E-01 9.3532E-01 1.1334E+00 1.1885E+00 1.3137E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2220 res: 5.76E-02 1.84E-02 4.13E-02 5.85E-03 2.99E-02 1.38E-02 1.84E-02 2.26E-02 res: 1.52E-02 5.69E-03 ene: 1.13E-01 3.80E-01 4.11E-01 4.77E-01 6.69E-01 7.67E-01 1.14E+00 1.33E+00 ene: 1.35E+00 1.47E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2234 res: 3.27E-06 2.58E-05 5.53E-06 5.13E-05 1.16E-05 1.25E-04 1.06E-04 5.53E-05 res: 1.35E-04 8.54E-04 ene: 1.13E-01 3.78E-01 4.10E-01 4.73E-01 6.68E-01 7.55E-01 1.14E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.1251E-01 3.7846E-01 4.1041E-01 4.7289E-01 6.6780E-01 7.5515E-01 1.1357E+00 1.3228E+00 1.3439E+00 1.4506E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2246 res: 3.34E-02 2.09E-02 1.81E-02 3.08E-02 5.66E-02 3.31E-02 3.55E-02 4.21E-02 res: 1.69E-02 1.97E-02 ene: 1.86E-01 3.09E-01 3.37E-01 4.63E-01 7.13E-01 8.55E-01 1.10E+00 1.22E+00 ene: 1.35E+00 1.49E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2260 res: 3.55E-06 1.47E-06 6.76E-06 8.69E-06 2.25E-05 1.55E-05 1.24E-04 1.72E-04 res: 1.12E-04 7.79E-04 ene: 1.86E-01 3.09E-01 3.36E-01 4.62E-01 7.10E-01 8.50E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.8563E-01 3.0923E-01 3.3585E-01 4.6166E-01 7.1002E-01 8.5041E-01 1.0902E+00 1.2044E+00 1.3437E+00 1.4540E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2274 res: 3.84E-02 5.76E-03 3.42E-02 4.78E-02 4.24E-02 2.71E-02 2.03E-02 2.00E-02 res: 2.44E-02 1.21E-02 ene: 2.17E-01 2.58E-01 3.23E-01 4.90E-01 7.53E-01 9.89E-01 1.05E+00 1.09E+00 ene: 1.29E+00 1.38E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2290 res: 4.32E-06 2.95E-06 9.92E-06 1.43E-05 4.74E-05 5.58E-06 4.35E-05 3.72E-05 res: 1.60E-06 1.28E-05 ene: 2.17E-01 2.58E-01 3.21E-01 4.88E-01 7.46E-01 9.89E-01 1.04E+00 1.08E+00 ene: 1.29E+00 1.38E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.1654E-01 2.5752E-01 3.2098E-01 4.8835E-01 7.4570E-01 9.8858E-01 1.0415E+00 1.0838E+00 1.2850E+00 1.3789E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2302 res: 3.83E-02 8.24E-03 2.04E-02 3.89E-02 7.84E-03 3.57E-02 1.86E-02 2.16E-02 res: 1.36E-02 1.79E-02 ene: 2.06E-01 2.66E-01 3.98E-01 4.62E-01 6.56E-01 7.48E-01 1.25E+00 1.26E+00 ene: 1.42E+00 1.57E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2314 res: 1.76E-06 2.96E-05 5.67E-06 1.96E-05 1.11E-05 3.28E-05 1.13E-05 1.59E-04 res: 1.75E-04 2.79E-03 ene: 2.06E-01 2.62E-01 3.97E-01 4.60E-01 6.55E-01 7.44E-01 1.24E+00 1.24E+00 ene: 1.41E+00 1.54E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.0593E-01 2.6220E-01 3.9742E-01 4.5987E-01 6.5499E-01 7.4424E-01 1.2391E+00 1.2414E+00 1.4140E+00 1.5423E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2326 res: 4.18E-02 1.12E-02 1.54E-02 4.39E-02 2.44E-02 3.62E-02 4.99E-02 2.41E-02 res: 1.87E-02 1.96E-02 ene: 1.53E-01 3.22E-01 3.77E-01 4.40E-01 8.41E-01 9.06E-01 9.51E-01 1.19E+00 ene: 1.34E+00 1.42E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2340 res: 2.38E-05 1.41E-05 1.40E-05 1.70E-04 4.40E-05 3.46E-04 1.28E-04 2.32E-04 res: 1.58E-04 4.10E-04 ene: 1.52E-01 3.21E-01 3.76E-01 4.31E-01 8.36E-01 8.84E-01 9.45E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.5172E-01 3.2081E-01 3.7649E-01 4.3111E-01 8.3552E-01 8.8450E-01 9.4504E-01 1.1743E+00 1.3222E+00 1.4121E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2354 res: 3.12E-02 3.01E-02 5.17E-02 2.65E-02 7.44E-02 2.37E-02 1.70E-02 5.90E-02 res: 4.87E-02 1.26E-02 ene: 2.31E-01 2.45E-01 3.66E-01 4.06E-01 8.72E-01 9.01E-01 1.00E+00 1.06E+00 ene: 1.36E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2370 res: 7.86E-07 2.70E-06 2.57E-06 4.73E-06 4.28E-06 2.46E-05 3.91E-05 2.80E-05 res: 3.64E-05 1.48E-04 ene: 2.31E-01 2.45E-01 3.65E-01 4.05E-01 8.71E-01 8.97E-01 9.97E-01 1.06E+00 ene: 1.36E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.3053E-01 2.4457E-01 3.6507E-01 4.0539E-01 8.7141E-01 8.9707E-01 9.9696E-01 1.0572E+00 1.3556E+00 1.4364E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2386 res: 2.31E-02 8.49E-03 2.47E-03 5.43E-02 6.00E-02 2.60E-02 1.62E-02 2.13E-02 res: 2.23E-02 1.22E-02 ene: 2.45E-01 2.99E-01 3.08E-01 3.85E-01 8.25E-01 8.88E-01 1.03E+00 1.09E+00 ene: 1.43E+00 1.57E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2404 res: 8.81E-07 2.87E-05 2.05E-06 9.46E-06 2.10E-05 5.20E-05 8.37E-06 9.65E-05 res: 1.11E-04 4.47E-04 ene: 2.45E-01 2.97E-01 3.08E-01 3.84E-01 8.23E-01 8.84E-01 1.03E+00 1.08E+00 ene: 1.42E+00 1.56E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.4461E-01 2.9703E-01 3.0788E-01 3.8371E-01 8.2340E-01 8.8377E-01 1.0290E+00 1.0771E+00 1.4229E+00 1.5593E+00 newocc : new Fermi energy is 0.309300 , with nelect= 3.000000 Number of bissection calls = 49 newocc : computed new occupation numbers for occopt= 7 (1) spin up values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.854 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 (2) spin down values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.854 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 mkrho : number of one-way 3D ffts skipped in mkrho until now = 401 mkrho : number of one-way 3D ffts skipped in mkrho until now = 802 ,Min el dens= 4.5501E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3232E-02 el/bohr^3 at reduced coord. 0.0000 0.5000 0.5000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ,Min el dens= 4.5501E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3232E-02 el/bohr^3 at reduced coord. 0.0000 0.5000 0.5000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ETOT 1 -2.4281067537876 -2.43E+00 6.74E-03 6.81E-01 0.0E+00 0.00E+00 0.000 scprqt: <Vxc>= -3.7903045E-01 hartree scfcge: scfcge:istep-iline_cge-ilinmin lambda etot resid scfcge: actual 1-0-0 0.0000E+00 -2.428106753788E+00 3.6284E-01 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2422 res: 2.95E-06 3.86E-07 2.82E-07 6.32E-07 2.45E-07 3.73E-07 7.24E-07 3.48E-07 res: 1.14E-04 1.51E-04 ene: -1.19E-01 7.99E-01 7.99E-01 7.99E-01 8.35E-01 8.35E-01 8.35E-01 9.33E-01 ene: 1.06E+00 1.06E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2436 res: 3.97E-10 4.25E-13 2.09E-12 3.12E-11 2.00E-12 3.73E-11 1.12E-10 1.45E-11 res: 1.06E-06 2.23E-06 ene: -1.19E-01 7.99E-01 7.99E-01 7.99E-01 8.35E-01 8.35E-01 8.35E-01 9.33E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1873E-01 7.9918E-01 7.9918E-01 7.9918E-01 8.3514E-01 8.3514E-01 8.3514E-01 9.3303E-01 1.0571E+00 1.0571E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2446 res: 6.36E-06 1.51E-05 1.39E-05 1.41E-05 4.02E-05 1.74E-05 1.72E-05 7.53E-06 res: 7.63E-06 2.60E-05 ene: -1.07E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.89E-01 8.89E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2454 res: 2.20E-11 1.55E-11 2.97E-12 8.18E-11 4.71E-11 1.22E-12 7.65E-12 2.74E-11 res: 2.40E-09 1.95E-08 ene: -1.07E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.89E-01 8.89E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0708E-01 6.6223E-01 7.6602E-01 7.6602E-01 8.6667E-01 8.8881E-01 8.8881E-01 1.0132E+00 1.0132E+00 1.0336E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2470 res: 9.99E-06 3.07E-05 1.60E-05 1.59E-05 5.42E-05 2.10E-05 2.02E-05 9.77E-06 res: 1.00E-05 4.89E-05 ene: -7.65E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2478 res: 2.04E-11 5.38E-11 2.59E-13 1.38E-11 1.67E-11 4.74E-12 1.99E-11 2.68E-12 res: 3.43E-12 2.76E-11 ene: -7.65E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -7.6498E-02 5.0821E-01 7.3113E-01 7.3113E-01 8.5512E-01 9.0648E-01 9.0648E-01 9.9575E-01 9.9575E-01 1.0479E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2496 res: 1.57E-05 3.18E-05 1.62E-05 1.62E-05 2.09E-05 2.10E-05 6.05E-05 6.21E-05 res: 1.46E-05 1.46E-05 ene: -2.58E-02 3.67E-01 7.17E-01 7.17E-01 8.39E-01 8.39E-01 8.49E-01 9.81E-01 ene: 1.09E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2512 res: 2.69E-12 7.58E-12 6.79E-14 7.64E-13 2.38E-13 1.17E-12 6.15E-11 1.80E-13 res: 8.41E-13 2.49E-11 ene: -2.58E-02 3.67E-01 7.17E-01 7.17E-01 8.39E-01 8.39E-01 8.49E-01 9.81E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -2.5783E-02 3.6733E-01 7.1670E-01 7.1670E-01 8.3930E-01 8.3930E-01 8.4902E-01 9.8107E-01 1.0932E+00 1.0932E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2528 res: 2.07E-05 3.18E-05 1.49E-05 1.40E-05 1.88E-05 1.79E-05 5.53E-05 6.89E-05 res: 1.13E-05 1.14E-05 ene: 4.48E-02 2.42E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.59E-01 9.26E-01 ene: 1.22E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2546 res: 7.17E-13 8.21E-13 1.75E-12 2.07E-13 1.36E-13 1.56E-13 1.31E-11 3.54E-12 res: 3.10E-12 4.72E-11 ene: 4.48E-02 2.42E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.59E-01 9.26E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 4.4804E-02 2.4246E-01 7.2005E-01 7.2005E-01 7.8296E-01 7.8296E-01 8.5944E-01 9.2630E-01 1.2187E+00 1.2187E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2572 res: 3.57E-06 4.56E-05 4.72E-09 5.95E-09 9.67E-07 1.01E-06 3.23E-06 4.75E-05 res: 9.30E-07 1.19E-06 ene: 1.27E-01 1.42E-01 7.35E-01 7.35E-01 7.50E-01 7.50E-01 8.78E-01 8.90E-01 ene: 1.30E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2594 res: 6.84E-13 5.34E-11 8.75E-16 2.37E-14 9.62E-15 1.15E-13 1.31E-15 1.52E-11 res: 1.57E-10 3.90E-10 ene: 1.27E-01 1.42E-01 7.35E-01 7.35E-01 7.50E-01 7.50E-01 8.78E-01 8.90E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2710E-01 1.4181E-01 7.3516E-01 7.3516E-01 7.4983E-01 7.4983E-01 8.7819E-01 8.9045E-01 1.3043E+00 1.3043E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2610 res: 5.62E-06 1.17E-05 1.18E-05 8.84E-06 2.36E-05 1.82E-05 1.18E-05 1.19E-05 res: 8.68E-06 1.59E-06 ene: -1.04E-01 7.07E-01 7.07E-01 7.20E-01 8.06E-01 9.21E-01 9.51E-01 9.51E-01 ene: 1.04E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2620 res: 1.13E-11 2.83E-13 1.55E-12 8.94E-12 1.08E-10 1.24E-12 8.84E-13 6.25E-11 res: 1.89E-10 1.79E-08 ene: -1.04E-01 7.07E-01 7.07E-01 7.20E-01 8.06E-01 9.21E-01 9.51E-01 9.51E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0358E-01 7.0698E-01 7.0698E-01 7.1976E-01 8.0620E-01 9.2064E-01 9.5078E-01 9.5078E-01 1.0400E+00 1.0939E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2632 res: 1.39E-05 2.44E-05 1.34E-05 3.27E-05 2.96E-05 2.22E-05 3.70E-05 2.55E-05 res: 7.30E-06 1.35E-03 ene: -8.05E-02 5.64E-01 6.67E-01 7.24E-01 8.12E-01 8.47E-01 9.64E-01 9.97E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2644 res: 7.83E-10 1.57E-09 2.30E-11 3.48E-09 1.93E-09 1.73E-09 8.33E-09 3.51E-09 res: 1.04E-07 8.90E-07 ene: -8.05E-02 5.64E-01 6.67E-01 7.24E-01 8.12E-01 8.47E-01 9.64E-01 9.97E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -8.0458E-02 5.6408E-01 6.6740E-01 7.2422E-01 8.1244E-01 8.4682E-01 9.6444E-01 9.9689E-01 1.0653E+00 1.1369E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2658 res: 1.84E-05 3.06E-05 1.51E-05 3.19E-05 3.18E-05 2.51E-05 1.93E-05 3.87E-05 res: 5.13E-05 1.24E-05 ene: -3.61E-02 4.20E-01 6.47E-01 7.11E-01 7.38E-01 9.23E-01 9.45E-01 9.68E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2672 res: 3.81E-12 1.26E-11 1.68E-12 7.08E-12 2.02E-12 3.36E-11 2.92E-11 3.46E-12 res: 4.33E-12 1.74E-10 ene: -3.61E-02 4.20E-01 6.47E-01 7.11E-01 7.38E-01 9.23E-01 9.45E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -3.6096E-02 4.2028E-01 6.4667E-01 7.1122E-01 7.3781E-01 9.2252E-01 9.4508E-01 9.6767E-01 1.0728E+00 1.1441E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2688 res: 2.49E-05 3.11E-05 1.41E-05 2.81E-05 4.14E-05 1.84E-05 4.13E-05 3.58E-05 res: 3.15E-05 9.42E-06 ene: 2.83E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.88E-01 9.51E-01 9.99E-01 ene: 1.07E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2706 res: 2.81E-12 9.10E-13 3.30E-13 2.88E-12 7.61E-13 6.43E-13 1.36E-11 7.28E-12 res: 4.59E-12 5.89E-11 ene: 2.83E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.88E-01 9.51E-01 9.99E-01 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.8284E-02 2.9080E-01 6.4511E-01 6.7446E-01 7.1171E-01 8.8773E-01 9.5100E-01 9.9904E-01 1.0749E+00 1.2598E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2722 res: 2.63E-05 3.30E-05 2.69E-05 1.32E-05 3.84E-05 1.13E-05 5.74E-05 3.67E-05 res: 1.87E-05 3.04E-06 ene: 1.11E-01 1.78E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.50E-01 9.82E-01 ene: 1.20E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2738 res: 3.06E-12 3.76E-13 1.51E-12 1.12E-13 1.62E-12 1.86E-13 8.98E-12 5.35E-12 res: 3.74E-11 7.00E-10 ene: 1.11E-01 1.78E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.50E-01 9.82E-01 ene: 1.20E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.1070E-01 1.7817E-01 6.2831E-01 6.6041E-01 7.2903E-01 8.4293E-01 9.4984E-01 9.8181E-01 1.1950E+00 1.3070E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2754 res: 3.05E-05 3.27E-05 2.10E-05 2.07E-05 3.52E-05 1.46E-05 6.43E-05 5.09E-05 res: 1.42E-05 1.96E-05 ene: 8.12E-02 2.13E-01 5.99E-01 6.94E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2770 res: 3.85E-12 1.09E-11 7.63E-13 6.21E-12 3.22E-12 4.86E-12 1.48E-10 6.04E-11 res: 5.25E-11 1.89E-10 ene: 8.12E-02 2.13E-01 5.99E-01 6.94E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 8.1227E-02 2.1341E-01 5.9948E-01 6.9371E-01 7.6269E-01 8.1592E-01 9.2411E-01 1.0118E+00 1.1932E+00 1.2528E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2786 res: 3.10E-05 3.14E-05 2.57E-05 2.29E-05 1.29E-05 4.08E-05 5.93E-05 4.17E-05 res: 1.63E-05 3.60E-05 ene: 4.94E-03 3.33E-01 5.90E-01 7.44E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2804 res: 3.60E-11 1.59E-12 4.36E-13 1.29E-13 4.52E-14 3.13E-12 1.76E-11 1.56E-12 res: 3.76E-13 1.40E-11 ene: 4.94E-03 3.33E-01 5.90E-01 7.44E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 4.9367E-03 3.3257E-01 5.9024E-01 7.4392E-01 8.1258E-01 8.1461E-01 9.1075E-01 1.0537E+00 1.0605E+00 1.1670E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2820 res: 2.21E-05 2.93E-05 2.77E-05 1.65E-05 8.09E-07 4.13E-05 4.91E-05 1.69E-05 res: 3.69E-05 4.33E-05 ene: -5.25E-02 4.67E-01 6.01E-01 8.01E-01 8.31E-01 8.83E-01 9.08E-01 9.51E-01 ene: 1.03E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2834 res: 1.10E-12 7.27E-12 1.43E-12 1.65E-12 3.79E-12 5.12E-12 2.12E-11 3.14E-12 res: 2.70E-11 1.47E-09 ene: -5.25E-02 4.67E-01 6.01E-01 8.01E-01 8.31E-01 8.83E-01 9.08E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.2467E-02 4.6661E-01 6.0057E-01 8.0126E-01 8.3086E-01 8.8257E-01 9.0751E-01 9.5093E-01 1.0309E+00 1.1455E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2844 res: 1.41E-05 1.62E-05 2.58E-05 5.18E-07 2.82E-06 4.54E-05 1.96E-06 2.94E-05 res: 9.53E-06 7.06E-04 ene: -9.01E-02 6.00E-01 6.42E-01 8.30E-01 8.47E-01 8.97E-01 9.23E-01 9.50E-01 ene: 9.73E-01 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2852 res: 7.09E-10 2.64E-12 5.41E-10 9.51E-12 2.96E-11 4.66E-08 1.40E-11 5.84E-10 res: 1.97E-09 1.33E-05 ene: -9.01E-02 6.00E-01 6.42E-01 8.30E-01 8.47E-01 8.97E-01 9.23E-01 9.50E-01 ene: 9.73E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -9.0133E-02 6.0049E-01 6.4200E-01 8.2973E-01 8.4657E-01 8.9668E-01 9.2328E-01 9.5007E-01 9.7265E-01 1.1373E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2864 res: 1.27E-05 1.62E-05 1.83E-05 1.90E-05 2.43E-05 3.74E-05 1.52E-05 1.84E-05 res: 3.08E-06 4.38E-05 ene: -6.29E-02 6.24E-01 6.24E-01 6.28E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2876 res: 1.03E-11 3.82E-13 1.69E-11 5.31E-11 1.90E-11 6.70E-12 1.32E-11 6.63E-10 res: 9.70E-09 3.06E-07 ene: -6.29E-02 6.24E-01 6.24E-01 6.28E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.2936E-02 6.2362E-01 6.2362E-01 6.2843E-01 7.1639E-01 7.5099E-01 1.0917E+00 1.0917E+00 1.1316E+00 1.2143E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2888 res: 1.90E-05 2.62E-05 1.69E-05 2.50E-05 3.69E-05 3.66E-05 1.51E-05 2.62E-05 res: 1.07E-05 2.62E-05 ene: -2.57E-02 4.89E-01 5.97E-01 6.26E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2900 res: 3.51E-13 3.76E-12 1.61E-13 1.37E-12 6.21E-13 7.67E-13 2.21E-12 8.20E-12 res: 3.21E-10 5.16E-10 ene: -2.57E-02 4.89E-01 5.97E-01 6.26E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -2.5716E-02 4.8917E-01 5.9678E-01 6.2624E-01 6.5311E-01 7.7925E-01 1.0785E+00 1.1166E+00 1.2008E+00 1.2174E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2916 res: 2.66E-05 2.90E-05 3.05E-05 1.46E-05 4.69E-05 2.94E-05 1.43E-05 3.47E-05 res: 1.41E-05 6.48E-06 ene: 3.17E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2932 res: 1.73E-12 1.30E-12 6.52E-13 9.06E-13 5.29E-13 2.62E-12 1.59E-11 9.21E-12 res: 2.71E-13 6.15E-10 ene: 3.17E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 3.1653E-02 3.5694E-01 5.5575E-01 5.8777E-01 6.5599E-01 8.8108E-01 1.0136E+00 1.1097E+00 1.1664E+00 1.3105E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2950 res: 3.08E-05 2.83E-05 3.06E-05 1.53E-05 4.74E-05 1.28E-05 2.60E-05 5.43E-05 res: 3.33E-05 4.00E-06 ene: 1.08E-01 2.39E-01 5.03E-01 5.98E-01 6.68E-01 9.67E-01 9.91E-01 1.09E+00 ene: 1.16E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 2966 res: 6.45E-13 9.06E-13 2.01E-13 4.33E-13 6.65E-13 1.55E-12 5.59E-12 1.41E-10 res: 1.43E-12 1.70E-10 ene: 1.08E-01 2.39E-01 5.03E-01 5.98E-01 6.68E-01 9.67E-01 9.91E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.0795E-01 2.3936E-01 5.0279E-01 5.9765E-01 6.6821E-01 9.6670E-01 9.9095E-01 1.0896E+00 1.1583E+00 1.3186E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 2986 res: 2.26E-05 3.57E-05 2.74E-05 2.15E-05 4.48E-05 1.56E-05 4.62E-05 2.13E-05 res: 3.46E-05 1.36E-05 ene: 1.37E-01 2.04E-01 4.69E-01 6.25E-01 6.98E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3000 res: 2.76E-13 6.52E-13 1.98E-13 4.06E-14 2.62E-13 1.15E-12 2.63E-11 4.04E-12 res: 1.24E-10 6.72E-12 ene: 1.37E-01 2.04E-01 4.69E-01 6.25E-01 6.98E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.3703E-01 2.0397E-01 4.6919E-01 6.2498E-01 6.9849E-01 9.3377E-01 1.0231E+00 1.1538E+00 1.1729E+00 1.1864E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3018 res: 3.76E-05 2.57E-05 2.76E-05 2.31E-05 4.70E-05 1.51E-05 4.55E-05 1.69E-05 res: 4.15E-05 3.71E-05 ene: 5.50E-02 3.14E-01 4.56E-01 6.70E-01 7.45E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3032 res: 4.63E-13 1.48E-12 2.15E-13 7.46E-13 8.37E-13 8.60E-13 3.84E-11 7.89E-13 res: 1.28E-11 5.12E-10 ene: 5.50E-02 3.14E-01 4.56E-01 6.70E-01 7.45E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 5.4985E-02 3.1365E-01 4.5567E-01 6.7005E-01 7.4550E-01 9.1881E-01 1.0005E+00 1.0445E+00 1.1369E+00 1.2339E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3050 res: 3.39E-05 1.64E-05 4.06E-05 2.33E-05 4.84E-05 3.28E-09 2.33E-05 1.71E-05 res: 6.82E-05 4.11E-05 ene: -8.86E-03 4.22E-01 4.80E-01 7.33E-01 8.08E-01 9.11E-01 9.34E-01 9.69E-01 ene: 1.07E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3066 res: 2.11E-12 8.52E-13 4.63E-12 2.55E-13 5.77E-12 2.64E-13 1.78E-12 1.17E-11 res: 2.05E-10 2.61E-06 ene: -8.86E-03 4.22E-01 4.80E-01 7.33E-01 8.08E-01 9.11E-01 9.34E-01 9.69E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -8.8566E-03 4.2162E-01 4.8034E-01 7.3256E-01 8.0832E-01 9.1068E-01 9.3392E-01 9.6856E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3080 res: 1.75E-05 3.12E-05 3.48E-07 1.97E-05 1.97E-05 6.90E-05 7.84E-08 1.97E-05 res: 1.97E-05 1.39E-04 ene: 4.43E-03 5.30E-01 5.61E-01 5.64E-01 5.64E-01 7.00E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3094 res: 8.60E-11 2.39E-12 8.20E-14 4.78E-14 3.25E-13 8.92E-11 1.32E-11 7.24E-12 res: 2.26E-11 5.82E-06 ene: 4.43E-03 5.30E-01 5.61E-01 5.64E-01 5.64E-01 7.00E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 4.4318E-03 5.2986E-01 5.6073E-01 5.6378E-01 5.6378E-01 6.9960E-01 1.1934E+00 1.2223E+00 1.2223E+00 1.3868E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3110 res: 2.35E-05 2.16E-05 3.01E-05 1.62E-05 3.56E-05 4.16E-05 1.01E-05 3.56E-05 res: 7.41E-06 2.20E-05 ene: 5.46E-02 4.35E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.16E+00 1.24E+00 ene: 1.34E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3122 res: 4.48E-13 1.02E-12 5.32E-13 4.78E-13 6.28E-13 2.08E-13 9.58E-12 1.50E-11 res: 2.37E-10 3.51E-10 ene: 5.46E-02 4.35E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.16E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 5.4579E-02 4.3508E-01 4.5337E-01 5.4902E-01 6.0151E-01 7.3611E-01 1.1550E+00 1.2390E+00 1.3380E+00 1.3622E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3138 res: 3.00E-05 2.25E-05 3.24E-05 1.38E-05 4.91E-05 3.05E-05 1.28E-05 4.19E-05 res: 3.75E-06 2.86E-05 ene: 1.24E-01 3.17E-01 3.93E-01 5.52E-01 6.17E-01 8.46E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3152 res: 1.53E-12 2.04E-12 2.74E-13 2.70E-13 1.50E-12 1.58E-13 4.80E-11 1.21E-11 res: 2.69E-10 3.58E-10 ene: 1.24E-01 3.17E-01 3.93E-01 5.52E-01 6.17E-01 8.46E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2383E-01 3.1746E-01 3.9283E-01 5.5204E-01 6.1738E-01 8.4574E-01 1.1063E+00 1.2008E+00 1.3348E+00 1.3495E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3170 res: 2.22E-05 3.37E-05 3.77E-05 1.94E-05 6.52E-05 2.35E-05 1.54E-05 2.48E-05 res: 1.15E-05 5.13E-05 ene: 2.04E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.81E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3186 res: 1.69E-12 2.40E-12 1.97E-13 1.17E-11 8.79E-12 1.12E-11 2.21E-11 1.88E-11 res: 1.67E-11 2.98E-09 ene: 2.04E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.81E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.0394E-01 2.1802E-01 3.5407E-01 5.7287E-01 6.4323E-01 9.8053E-01 1.0624E+00 1.1508E+00 1.1947E+00 1.3135E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3204 res: 3.78E-05 1.62E-05 4.61E-05 2.25E-05 7.08E-05 2.23E-05 1.46E-08 1.62E-05 res: 2.11E-05 6.37E-05 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3220 res: 6.72E-13 6.26E-13 5.64E-13 4.42E-13 8.19E-12 6.40E-13 4.58E-12 2.91E-12 res: 2.00E-11 7.30E-11 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2468E-01 2.9373E-01 3.5568E-01 6.1296E-01 6.8763E-01 1.0445E+00 1.0513E+00 1.0874E+00 1.1102E+00 1.2621E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3240 res: 2.67E-05 3.61E-05 2.06E-07 1.69E-05 1.69E-05 8.11E-05 5.33E-09 1.62E-05 res: 1.62E-05 5.81E-05 ene: 9.72E-02 3.65E-01 5.20E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3258 res: 1.84E-12 1.37E-12 1.38E-13 3.74E-11 3.99E-11 1.68E-11 3.79E-13 5.05E-11 res: 5.15E-11 1.37E-07 ene: 9.72E-02 3.65E-01 5.20E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 9.7226E-02 3.6457E-01 5.1969E-01 5.2816E-01 5.2816E-01 6.6644E-01 1.2750E+00 1.3393E+00 1.3393E+00 1.4995E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3274 res: 2.09E-05 3.49E-05 3.71E-05 9.23E-06 5.40E-05 4.13E-05 1.03E-05 1.77E-05 res: 2.12E-06 6.06E-05 ene: 1.57E-01 2.99E-01 4.14E-01 5.25E-01 5.76E-01 7.14E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3286 res: 2.39E-13 5.36E-13 3.44E-12 2.02E-13 3.91E-12 5.90E-13 3.79E-11 5.49E-11 res: 2.26E-10 1.24E-07 ene: 1.57E-01 2.99E-01 4.14E-01 5.25E-01 5.76E-01 7.14E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.5741E-01 2.9911E-01 4.1353E-01 5.2512E-01 5.7596E-01 7.1383E-01 1.2500E+00 1.3287E+00 1.3619E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3306 res: 1.49E-05 3.81E-05 5.49E-05 1.71E-05 7.05E-05 3.01E-05 1.67E-05 1.51E-07 res: 1.44E-05 7.55E-05 ene: 2.17E-01 2.70E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3326 res: 1.78E-11 2.41E-13 1.33E-12 1.02E-11 4.59E-12 1.69E-13 2.74E-12 2.75E-12 res: 6.60E-12 1.84E-11 ene: 2.17E-01 2.70E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.1713E-01 2.7013E-01 3.1074E-01 5.4015E-01 6.0515E-01 8.3523E-01 1.2009E+00 1.2397E+00 1.2581E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3348 res: 9.70E-07 4.76E-05 2.32E-07 5.83E-05 1.84E-06 4.82E-05 1.58E-07 8.86E-08 res: 1.03E-06 9.57E-05 ene: 1.91E-01 2.46E-01 5.06E-01 5.16E-01 5.16E-01 6.54E-01 1.33E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3360 res: 2.91E-12 6.12E-13 1.18E-14 4.09E-14 2.60E-10 2.98E-12 6.45E-11 3.53E-11 res: 6.36E-10 1.46E-05 ene: 1.91E-01 2.46E-01 5.06E-01 5.16E-01 5.16E-01 6.54E-01 1.33E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.9142E-01 2.4631E-01 5.0596E-01 5.1608E-01 5.1608E-01 6.5448E-01 1.3255E+00 1.4033E+00 1.4033E+00 1.5503E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3374 res: 2.21E-05 1.70E-05 3.79E-05 3.30E-05 7.71E-06 4.00E-05 3.19E-05 1.36E-05 res: 4.00E-05 1.27E-04 ene: -4.90E-02 5.11E-01 5.61E-01 7.28E-01 7.72E-01 8.30E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3386 res: 1.65E-12 1.39E-12 1.26E-10 1.44E-11 1.76E-11 1.33E-10 6.76E-11 1.81E-10 res: 5.05E-09 5.88E-06 ene: -4.90E-02 5.11E-01 5.61E-01 7.28E-01 7.72E-01 8.30E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -4.9030E-02 5.1148E-01 5.6147E-01 7.2777E-01 7.7220E-01 8.2976E-01 9.7809E-01 1.0297E+00 1.0857E+00 1.2389E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3400 res: 3.24E-05 2.78E-05 2.85E-05 3.29E-05 2.90E-05 3.20E-05 2.89E-05 3.89E-05 res: 3.51E-05 4.13E-05 ene: 1.43E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3416 res: 3.67E-13 1.55E-12 6.89E-13 7.66E-13 1.05E-12 1.00E-11 3.09E-12 2.05E-11 res: 1.77E-11 7.07E-10 ene: 1.43E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.4315E-03 3.9001E-01 5.2827E-01 6.5201E-01 7.7788E-01 8.9145E-01 9.2777E-01 1.0453E+00 1.1511E+00 1.2123E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3434 res: 3.33E-05 3.07E-05 2.25E-05 3.23E-05 3.25E-05 2.62E-05 2.42E-05 4.06E-05 res: 4.06E-05 1.31E-05 ene: 7.14E-02 2.68E-01 5.29E-01 5.94E-01 7.84E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3448 res: 6.94E-13 1.35E-12 8.02E-14 1.27E-13 4.31E-13 1.58E-12 3.09E-11 7.75E-12 res: 2.04E-11 5.25E-10 ene: 7.14E-02 2.68E-01 5.29E-01 5.94E-01 7.84E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 7.1431E-02 2.6785E-01 5.2935E-01 5.9367E-01 7.8359E-01 8.5013E-01 1.0135E+00 1.0724E+00 1.1317E+00 1.2683E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3472 res: 1.41E-05 4.54E-05 1.86E-05 3.21E-05 3.31E-05 2.50E-05 2.53E-05 1.76E-05 res: 1.66E-05 2.59E-05 ene: 1.53E-01 1.68E-01 5.43E-01 5.61E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.23E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3490 res: 3.19E-13 9.93E-11 1.56E-13 6.74E-14 2.43E-13 1.68E-13 1.46E-11 8.70E-12 res: 1.00E-11 1.25E-11 ene: 1.53E-01 1.68E-01 5.43E-01 5.61E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.5291E-01 1.6839E-01 5.4269E-01 5.6059E-01 7.9602E-01 8.2092E-01 1.0464E+00 1.1030E+00 1.1563E+00 1.2252E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3502 res: 2.90E-05 1.77E-05 3.52E-05 3.45E-05 9.30E-06 4.64E-05 2.86E-05 1.56E-05 res: 3.83E-05 5.01E-05 ene: 1.84E-02 4.47E-01 4.99E-01 5.47E-01 7.05E-01 7.81E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3514 res: 4.22E-12 2.73E-12 2.73E-11 1.31E-12 2.14E-12 3.55E-11 4.27E-11 6.77E-11 res: 1.71E-08 1.38E-07 ene: 1.84E-02 4.47E-01 4.99E-01 5.47E-01 7.05E-01 7.81E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.8435E-02 4.4713E-01 4.9910E-01 5.4674E-01 7.0478E-01 7.8077E-01 1.0469E+00 1.1926E+00 1.2501E+00 1.3148E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3530 res: 3.07E-05 2.63E-05 1.96E-05 2.80E-05 2.93E-05 3.01E-05 2.55E-05 2.23E-05 res: 2.52E-05 1.04E-05 ene: 8.11E-02 3.38E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.21E+00 ene: 1.28E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3544 res: 3.47E-13 1.69E-12 3.58E-13 2.67E-13 3.94E-13 5.57E-13 6.19E-12 5.32E-11 res: 3.83E-10 7.59E-10 ene: 8.11E-02 3.38E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.21E+00 ene: 1.28E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 8.1123E-02 3.3836E-01 4.6669E-01 4.9024E-01 7.3021E-01 8.6402E-01 9.8293E-01 1.2059E+00 1.2845E+00 1.3041E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3558 res: 2.83E-05 3.21E-05 3.01E-05 3.63E-05 3.54E-05 2.80E-05 2.46E-05 2.08E-05 res: 3.66E-05 3.10E-05 ene: 1.63E-01 2.29E-01 4.29E-01 4.96E-01 7.52E-01 9.33E-01 1.00E+00 1.16E+00 ene: 1.24E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3572 res: 2.15E-13 6.45E-13 1.22E-13 1.24E-13 5.16E-13 2.26E-12 1.81E-12 6.32E-13 res: 2.22E-11 6.75E-11 ene: 1.63E-01 2.29E-01 4.29E-01 4.96E-01 7.52E-01 9.33E-01 1.00E+00 1.16E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.6275E-01 2.2947E-01 4.2927E-01 4.9582E-01 7.5175E-01 9.3263E-01 1.0036E+00 1.1550E+00 1.2360E+00 1.2803E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3586 res: 2.75E-05 2.84E-05 3.15E-05 3.70E-05 4.09E-05 2.33E-05 2.42E-05 1.92E-05 res: 2.37E-05 3.58E-05 ene: 1.34E-01 2.62E-01 4.05E-01 5.29E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3600 res: 3.08E-12 3.59E-12 9.70E-13 5.03E-12 8.93E-12 5.00E-12 3.67E-11 4.33E-12 res: 2.72E-10 1.99E-09 ene: 1.34E-01 2.62E-01 4.05E-01 5.29E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.3417E-01 2.6220E-01 4.0454E-01 5.2855E-01 7.8666E-01 9.0726E-01 1.0289E+00 1.1296E+00 1.1971E+00 1.2847E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3614 res: 3.61E-05 1.65E-05 3.18E-05 3.57E-05 4.54E-05 7.16E-06 3.38E-05 1.16E-05 res: 4.16E-05 2.78E-05 ene: 5.83E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.75E-01 9.29E-01 1.13E+00 ene: 1.18E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3628 res: 2.29E-12 1.63E-12 2.65E-13 2.15E-12 2.01E-11 3.50E-12 1.23E-11 1.01E-11 res: 2.97E-10 7.18E-08 ene: 5.83E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.75E-01 9.29E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 5.8326E-02 3.5762E-01 4.1814E-01 5.8132E-01 8.3498E-01 8.7532E-01 9.2897E-01 1.1286E+00 1.1826E+00 1.3103E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3644 res: 2.50E-05 3.14E-05 1.55E-05 3.61E-05 1.21E-05 4.93E-05 2.06E-05 9.18E-06 res: 1.58E-05 4.48E-05 ene: 1.10E-01 3.76E-01 4.08E-01 4.67E-01 6.65E-01 7.48E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3658 res: 2.78E-13 1.04E-12 4.84E-13 6.08E-12 1.11E-13 6.05E-12 1.50E-10 1.87E-10 res: 7.81E-10 4.76E-07 ene: 1.10E-01 3.76E-01 4.08E-01 4.67E-01 6.65E-01 7.48E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.1038E-01 3.7617E-01 4.0846E-01 4.6706E-01 6.6501E-01 7.4787E-01 1.1304E+00 1.3162E+00 1.3370E+00 1.4488E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3674 res: 2.32E-05 2.43E-05 3.61E-05 4.20E-05 3.62E-05 3.24E-05 2.22E-05 1.97E-05 res: 1.79E-05 4.21E-05 ene: 1.84E-01 3.08E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3688 res: 5.29E-13 2.77E-12 6.23E-13 2.01E-12 4.98E-12 1.41E-12 2.25E-11 1.78E-12 res: 3.01E-10 1.29E-07 ene: 1.84E-01 3.08E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.8362E-01 3.0802E-01 3.3176E-01 4.5669E-01 7.0634E-01 8.4419E-01 1.0856E+00 1.1989E+00 1.3381E+00 1.4506E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3706 res: 3.74E-05 1.63E-05 5.03E-05 4.20E-05 5.43E-05 2.30E-05 7.65E-06 3.30E-05 res: 9.75E-06 6.30E-05 ene: 2.15E-01 2.56E-01 3.17E-01 4.84E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3728 res: 1.65E-12 2.59E-11 4.95E-11 6.01E-13 8.06E-12 7.36E-13 1.42E-12 5.17E-12 res: 6.79E-12 5.55E-11 ene: 2.15E-01 2.56E-01 3.17E-01 4.84E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.1469E-01 2.5577E-01 3.1689E-01 4.8361E-01 7.4142E-01 9.8344E-01 1.0390E+00 1.0773E+00 1.2805E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3746 res: 6.77E-06 4.64E-05 6.38E-06 7.84E-05 6.59E-06 5.15E-05 1.98E-05 6.41E-06 res: 1.15E-06 8.28E-05 ene: 2.04E-01 2.59E-01 3.96E-01 4.54E-01 6.52E-01 7.37E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3762 res: 2.03E-11 9.00E-13 1.74E-13 9.00E-11 2.61E-13 4.64E-11 8.72E-11 2.28E-12 res: 1.30E-09 4.92E-07 ene: 2.04E-01 2.59E-01 3.96E-01 4.54E-01 6.52E-01 7.37E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.0427E-01 2.5921E-01 3.9551E-01 4.5435E-01 6.5223E-01 7.3699E-01 1.2319E+00 1.2379E+00 1.4079E+00 1.5342E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3776 res: 2.97E-05 1.56E-05 3.07E-05 4.28E-05 8.42E-06 4.38E-05 3.67E-05 2.07E-05 res: 1.19E-05 4.57E-05 ene: 1.50E-01 3.19E-01 3.74E-01 4.25E-01 8.32E-01 8.78E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3790 res: 1.72E-12 3.51E-13 1.55E-13 6.15E-13 2.37E-13 8.76E-12 1.06E-11 7.25E-13 res: 1.06E-10 5.92E-08 ene: 1.50E-01 3.19E-01 3.74E-01 4.25E-01 8.32E-01 8.78E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.4962E-01 3.1898E-01 3.7426E-01 4.2496E-01 8.3241E-01 8.7751E-01 9.4001E-01 1.1688E+00 1.3161E+00 1.4096E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3810 res: 1.72E-05 2.95E-05 1.98E-05 4.36E-05 4.07E-05 1.96E-05 2.02E-05 3.73E-05 res: 1.45E-05 2.95E-05 ene: 2.29E-01 2.41E-01 3.64E-01 3.98E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3826 res: 4.54E-13 9.04E-13 1.34E-13 1.16E-13 1.92E-12 5.94E-13 6.04E-13 4.86E-12 res: 3.73E-10 7.22E-09 ene: 2.29E-01 2.41E-01 3.64E-01 3.98E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.2945E-01 2.4148E-01 3.6415E-01 3.9820E-01 8.6622E-01 8.9330E-01 9.9227E-01 1.0515E+00 1.3491E+00 1.4353E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3848 res: 7.67E-06 3.96E-05 7.66E-06 6.58E-05 7.40E-06 5.12E-05 7.20E-06 3.74E-05 res: 2.13E-07 1.22E-04 ene: 2.43E-01 2.95E-01 3.06E-01 3.77E-01 8.20E-01 8.77E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3866 res: 3.60E-13 3.53E-10 1.05E-12 3.14E-11 3.92E-12 1.11E-10 6.40E-13 2.58E-11 res: 1.13E-09 8.50E-06 ene: 2.43E-01 2.95E-01 3.06E-01 3.77E-01 8.20E-01 8.77E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.4288E-01 2.9533E-01 3.0608E-01 3.7673E-01 8.2035E-01 8.7661E-01 1.0265E+00 1.0705E+00 1.4165E+00 1.5538E+00 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3884 res: 2.95E-06 3.86E-07 2.82E-07 6.32E-07 2.45E-07 3.73E-07 7.24E-07 3.48E-07 res: 1.14E-04 1.51E-04 ene: -1.19E-01 7.99E-01 7.99E-01 7.99E-01 8.35E-01 8.35E-01 8.35E-01 9.33E-01 ene: 1.06E+00 1.06E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3898 res: 3.97E-10 4.25E-13 2.09E-12 3.12E-11 2.00E-12 3.73E-11 1.12E-10 1.45E-11 res: 1.06E-06 2.23E-06 ene: -1.19E-01 7.99E-01 7.99E-01 7.99E-01 8.35E-01 8.35E-01 8.35E-01 9.33E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1873E-01 7.9918E-01 7.9918E-01 7.9918E-01 8.3514E-01 8.3514E-01 8.3514E-01 9.3303E-01 1.0571E+00 1.0571E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3908 res: 6.36E-06 1.51E-05 1.39E-05 1.41E-05 4.02E-05 1.74E-05 1.72E-05 7.53E-06 res: 7.63E-06 2.60E-05 ene: -1.07E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.89E-01 8.89E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3916 res: 2.20E-11 1.55E-11 2.97E-12 8.18E-11 4.71E-11 1.22E-12 7.65E-12 2.74E-11 res: 2.40E-09 1.95E-08 ene: -1.07E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.89E-01 8.89E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0708E-01 6.6223E-01 7.6602E-01 7.6602E-01 8.6667E-01 8.8881E-01 8.8881E-01 1.0132E+00 1.0132E+00 1.0336E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3932 res: 9.99E-06 3.07E-05 1.60E-05 1.59E-05 5.42E-05 2.10E-05 2.02E-05 9.77E-06 res: 1.00E-05 4.89E-05 ene: -7.65E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3940 res: 2.04E-11 5.38E-11 2.59E-13 1.38E-11 1.67E-11 4.74E-12 1.99E-11 2.68E-12 res: 3.43E-12 2.76E-11 ene: -7.65E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -7.6498E-02 5.0821E-01 7.3113E-01 7.3113E-01 8.5512E-01 9.0648E-01 9.0648E-01 9.9575E-01 9.9575E-01 1.0479E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3958 res: 1.57E-05 3.18E-05 1.62E-05 1.62E-05 2.09E-05 2.10E-05 6.05E-05 6.21E-05 res: 1.46E-05 1.46E-05 ene: -2.58E-02 3.67E-01 7.17E-01 7.17E-01 8.39E-01 8.39E-01 8.49E-01 9.81E-01 ene: 1.09E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 3974 res: 2.69E-12 7.58E-12 6.79E-14 7.64E-13 2.38E-13 1.17E-12 6.15E-11 1.80E-13 res: 8.41E-13 2.49E-11 ene: -2.58E-02 3.67E-01 7.17E-01 7.17E-01 8.39E-01 8.39E-01 8.49E-01 9.81E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -2.5783E-02 3.6733E-01 7.1670E-01 7.1670E-01 8.3930E-01 8.3930E-01 8.4902E-01 9.8107E-01 1.0932E+00 1.0932E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 3990 res: 2.07E-05 3.18E-05 1.49E-05 1.40E-05 1.88E-05 1.79E-05 5.53E-05 6.89E-05 res: 1.13E-05 1.14E-05 ene: 4.48E-02 2.42E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.59E-01 9.26E-01 ene: 1.22E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4008 res: 7.17E-13 8.21E-13 1.75E-12 2.07E-13 1.36E-13 1.56E-13 1.31E-11 3.54E-12 res: 3.10E-12 4.72E-11 ene: 4.48E-02 2.42E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.59E-01 9.26E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 4.4804E-02 2.4246E-01 7.2005E-01 7.2005E-01 7.8296E-01 7.8296E-01 8.5944E-01 9.2630E-01 1.2187E+00 1.2187E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4034 res: 3.57E-06 4.56E-05 4.72E-09 5.95E-09 9.67E-07 1.01E-06 3.23E-06 4.75E-05 res: 9.30E-07 1.19E-06 ene: 1.27E-01 1.42E-01 7.35E-01 7.35E-01 7.50E-01 7.50E-01 8.78E-01 8.90E-01 ene: 1.30E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4056 res: 6.84E-13 5.34E-11 8.75E-16 2.37E-14 9.62E-15 1.15E-13 1.31E-15 1.52E-11 res: 1.57E-10 3.90E-10 ene: 1.27E-01 1.42E-01 7.35E-01 7.35E-01 7.50E-01 7.50E-01 8.78E-01 8.90E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2710E-01 1.4181E-01 7.3516E-01 7.3516E-01 7.4983E-01 7.4983E-01 8.7819E-01 8.9045E-01 1.3043E+00 1.3043E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4072 res: 5.62E-06 1.17E-05 1.18E-05 8.84E-06 2.36E-05 1.82E-05 1.18E-05 1.19E-05 res: 8.68E-06 1.59E-06 ene: -1.04E-01 7.07E-01 7.07E-01 7.20E-01 8.06E-01 9.21E-01 9.51E-01 9.51E-01 ene: 1.04E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4082 res: 1.13E-11 2.83E-13 1.55E-12 8.94E-12 1.08E-10 1.24E-12 8.84E-13 6.25E-11 res: 1.89E-10 1.79E-08 ene: -1.04E-01 7.07E-01 7.07E-01 7.20E-01 8.06E-01 9.21E-01 9.51E-01 9.51E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0358E-01 7.0698E-01 7.0698E-01 7.1976E-01 8.0620E-01 9.2064E-01 9.5078E-01 9.5078E-01 1.0400E+00 1.0939E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4094 res: 1.39E-05 2.44E-05 1.34E-05 3.27E-05 2.96E-05 2.22E-05 3.70E-05 2.55E-05 res: 7.30E-06 1.35E-03 ene: -8.05E-02 5.64E-01 6.67E-01 7.24E-01 8.12E-01 8.47E-01 9.64E-01 9.97E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4106 res: 7.83E-10 1.57E-09 2.30E-11 3.48E-09 1.93E-09 1.73E-09 8.33E-09 3.51E-09 res: 1.04E-07 8.90E-07 ene: -8.05E-02 5.64E-01 6.67E-01 7.24E-01 8.12E-01 8.47E-01 9.64E-01 9.97E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -8.0458E-02 5.6408E-01 6.6740E-01 7.2422E-01 8.1244E-01 8.4682E-01 9.6444E-01 9.9689E-01 1.0653E+00 1.1369E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4120 res: 1.84E-05 3.06E-05 1.51E-05 3.19E-05 3.18E-05 2.51E-05 1.93E-05 3.87E-05 res: 5.13E-05 1.24E-05 ene: -3.61E-02 4.20E-01 6.47E-01 7.11E-01 7.38E-01 9.23E-01 9.45E-01 9.68E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4134 res: 3.81E-12 1.26E-11 1.68E-12 7.08E-12 2.02E-12 3.36E-11 2.92E-11 3.46E-12 res: 4.33E-12 1.74E-10 ene: -3.61E-02 4.20E-01 6.47E-01 7.11E-01 7.38E-01 9.23E-01 9.45E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -3.6096E-02 4.2028E-01 6.4667E-01 7.1122E-01 7.3781E-01 9.2252E-01 9.4508E-01 9.6767E-01 1.0728E+00 1.1441E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4150 res: 2.49E-05 3.11E-05 1.41E-05 2.81E-05 4.14E-05 1.84E-05 4.13E-05 3.58E-05 res: 3.15E-05 9.42E-06 ene: 2.83E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.88E-01 9.51E-01 9.99E-01 ene: 1.07E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4168 res: 2.81E-12 9.10E-13 3.30E-13 2.88E-12 7.61E-13 6.43E-13 1.36E-11 7.28E-12 res: 4.59E-12 5.89E-11 ene: 2.83E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.88E-01 9.51E-01 9.99E-01 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.8284E-02 2.9080E-01 6.4511E-01 6.7446E-01 7.1171E-01 8.8773E-01 9.5100E-01 9.9904E-01 1.0749E+00 1.2598E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4184 res: 2.63E-05 3.30E-05 2.69E-05 1.32E-05 3.84E-05 1.13E-05 5.74E-05 3.67E-05 res: 1.87E-05 3.04E-06 ene: 1.11E-01 1.78E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.50E-01 9.82E-01 ene: 1.20E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4200 res: 3.06E-12 3.76E-13 1.51E-12 1.12E-13 1.62E-12 1.86E-13 8.98E-12 5.35E-12 res: 3.74E-11 7.00E-10 ene: 1.11E-01 1.78E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.50E-01 9.82E-01 ene: 1.20E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.1070E-01 1.7817E-01 6.2831E-01 6.6041E-01 7.2903E-01 8.4293E-01 9.4984E-01 9.8181E-01 1.1950E+00 1.3070E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4216 res: 3.05E-05 3.27E-05 2.10E-05 2.07E-05 3.52E-05 1.46E-05 6.43E-05 5.09E-05 res: 1.42E-05 1.96E-05 ene: 8.12E-02 2.13E-01 5.99E-01 6.94E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4232 res: 3.85E-12 1.09E-11 7.63E-13 6.21E-12 3.22E-12 4.86E-12 1.48E-10 6.04E-11 res: 5.25E-11 1.89E-10 ene: 8.12E-02 2.13E-01 5.99E-01 6.94E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 8.1227E-02 2.1341E-01 5.9948E-01 6.9371E-01 7.6269E-01 8.1592E-01 9.2411E-01 1.0118E+00 1.1932E+00 1.2528E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4248 res: 3.10E-05 3.14E-05 2.57E-05 2.29E-05 1.29E-05 4.08E-05 5.93E-05 4.17E-05 res: 1.63E-05 3.60E-05 ene: 4.94E-03 3.33E-01 5.90E-01 7.44E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4266 res: 3.60E-11 1.59E-12 4.36E-13 1.29E-13 4.52E-14 3.13E-12 1.76E-11 1.56E-12 res: 3.76E-13 1.40E-11 ene: 4.94E-03 3.33E-01 5.90E-01 7.44E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 4.9367E-03 3.3257E-01 5.9024E-01 7.4392E-01 8.1258E-01 8.1461E-01 9.1075E-01 1.0537E+00 1.0605E+00 1.1670E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4282 res: 2.21E-05 2.93E-05 2.77E-05 1.65E-05 8.09E-07 4.13E-05 4.91E-05 1.69E-05 res: 3.69E-05 4.33E-05 ene: -5.25E-02 4.67E-01 6.01E-01 8.01E-01 8.31E-01 8.83E-01 9.08E-01 9.51E-01 ene: 1.03E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4296 res: 1.10E-12 7.27E-12 1.43E-12 1.65E-12 3.79E-12 5.12E-12 2.12E-11 3.14E-12 res: 2.70E-11 1.47E-09 ene: -5.25E-02 4.67E-01 6.01E-01 8.01E-01 8.31E-01 8.83E-01 9.08E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.2467E-02 4.6661E-01 6.0057E-01 8.0126E-01 8.3086E-01 8.8257E-01 9.0751E-01 9.5093E-01 1.0309E+00 1.1455E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4306 res: 1.41E-05 1.62E-05 2.58E-05 5.18E-07 2.82E-06 4.54E-05 1.96E-06 2.94E-05 res: 9.53E-06 7.06E-04 ene: -9.01E-02 6.00E-01 6.42E-01 8.30E-01 8.47E-01 8.97E-01 9.23E-01 9.50E-01 ene: 9.73E-01 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4314 res: 7.09E-10 2.64E-12 5.41E-10 9.51E-12 2.96E-11 4.66E-08 1.40E-11 5.84E-10 res: 1.97E-09 1.33E-05 ene: -9.01E-02 6.00E-01 6.42E-01 8.30E-01 8.47E-01 8.97E-01 9.23E-01 9.50E-01 ene: 9.73E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -9.0133E-02 6.0049E-01 6.4200E-01 8.2973E-01 8.4657E-01 8.9668E-01 9.2328E-01 9.5007E-01 9.7265E-01 1.1373E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4326 res: 1.27E-05 1.62E-05 1.83E-05 1.90E-05 2.43E-05 3.74E-05 1.52E-05 1.84E-05 res: 3.08E-06 4.38E-05 ene: -6.29E-02 6.24E-01 6.24E-01 6.28E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4338 res: 1.03E-11 3.82E-13 1.69E-11 5.31E-11 1.90E-11 6.70E-12 1.32E-11 6.63E-10 res: 9.70E-09 3.06E-07 ene: -6.29E-02 6.24E-01 6.24E-01 6.28E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.2936E-02 6.2362E-01 6.2362E-01 6.2843E-01 7.1639E-01 7.5099E-01 1.0917E+00 1.0917E+00 1.1316E+00 1.2143E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4350 res: 1.90E-05 2.62E-05 1.69E-05 2.50E-05 3.69E-05 3.66E-05 1.51E-05 2.62E-05 res: 1.07E-05 2.62E-05 ene: -2.57E-02 4.89E-01 5.97E-01 6.26E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4362 res: 3.51E-13 3.76E-12 1.61E-13 1.37E-12 6.21E-13 7.67E-13 2.21E-12 8.20E-12 res: 3.21E-10 5.16E-10 ene: -2.57E-02 4.89E-01 5.97E-01 6.26E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -2.5716E-02 4.8917E-01 5.9678E-01 6.2624E-01 6.5311E-01 7.7925E-01 1.0785E+00 1.1166E+00 1.2008E+00 1.2174E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4378 res: 2.66E-05 2.90E-05 3.05E-05 1.46E-05 4.69E-05 2.94E-05 1.43E-05 3.47E-05 res: 1.41E-05 6.48E-06 ene: 3.17E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4394 res: 1.73E-12 1.30E-12 6.52E-13 9.06E-13 5.29E-13 2.62E-12 1.59E-11 9.21E-12 res: 2.71E-13 6.15E-10 ene: 3.17E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 3.1653E-02 3.5694E-01 5.5575E-01 5.8777E-01 6.5599E-01 8.8108E-01 1.0136E+00 1.1097E+00 1.1664E+00 1.3105E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4412 res: 3.08E-05 2.83E-05 3.06E-05 1.53E-05 4.74E-05 1.28E-05 2.60E-05 5.43E-05 res: 3.33E-05 4.00E-06 ene: 1.08E-01 2.39E-01 5.03E-01 5.98E-01 6.68E-01 9.67E-01 9.91E-01 1.09E+00 ene: 1.16E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4428 res: 6.45E-13 9.06E-13 2.01E-13 4.33E-13 6.65E-13 1.55E-12 5.59E-12 1.41E-10 res: 1.43E-12 1.70E-10 ene: 1.08E-01 2.39E-01 5.03E-01 5.98E-01 6.68E-01 9.67E-01 9.91E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.0795E-01 2.3936E-01 5.0279E-01 5.9765E-01 6.6821E-01 9.6670E-01 9.9095E-01 1.0896E+00 1.1583E+00 1.3186E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4448 res: 2.26E-05 3.57E-05 2.74E-05 2.15E-05 4.48E-05 1.56E-05 4.62E-05 2.13E-05 res: 3.46E-05 1.36E-05 ene: 1.37E-01 2.04E-01 4.69E-01 6.25E-01 6.98E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4462 res: 2.76E-13 6.52E-13 1.98E-13 4.06E-14 2.62E-13 1.15E-12 2.63E-11 4.04E-12 res: 1.24E-10 6.72E-12 ene: 1.37E-01 2.04E-01 4.69E-01 6.25E-01 6.98E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.3703E-01 2.0397E-01 4.6919E-01 6.2498E-01 6.9849E-01 9.3377E-01 1.0231E+00 1.1538E+00 1.1729E+00 1.1864E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4480 res: 3.76E-05 2.57E-05 2.76E-05 2.31E-05 4.70E-05 1.51E-05 4.55E-05 1.69E-05 res: 4.15E-05 3.71E-05 ene: 5.50E-02 3.14E-01 4.56E-01 6.70E-01 7.45E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4494 res: 4.63E-13 1.48E-12 2.15E-13 7.46E-13 8.37E-13 8.60E-13 3.84E-11 7.89E-13 res: 1.28E-11 5.12E-10 ene: 5.50E-02 3.14E-01 4.56E-01 6.70E-01 7.45E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 5.4985E-02 3.1365E-01 4.5567E-01 6.7005E-01 7.4550E-01 9.1881E-01 1.0005E+00 1.0445E+00 1.1369E+00 1.2339E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4512 res: 3.39E-05 1.64E-05 4.06E-05 2.33E-05 4.84E-05 3.28E-09 2.33E-05 1.71E-05 res: 6.82E-05 4.11E-05 ene: -8.86E-03 4.22E-01 4.80E-01 7.33E-01 8.08E-01 9.11E-01 9.34E-01 9.69E-01 ene: 1.07E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4528 res: 2.11E-12 8.52E-13 4.63E-12 2.55E-13 5.77E-12 2.64E-13 1.78E-12 1.17E-11 res: 2.05E-10 2.61E-06 ene: -8.86E-03 4.22E-01 4.80E-01 7.33E-01 8.08E-01 9.11E-01 9.34E-01 9.69E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -8.8566E-03 4.2162E-01 4.8034E-01 7.3256E-01 8.0832E-01 9.1068E-01 9.3392E-01 9.6856E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4542 res: 1.75E-05 3.12E-05 3.48E-07 1.97E-05 1.97E-05 6.90E-05 7.84E-08 1.97E-05 res: 1.97E-05 1.39E-04 ene: 4.43E-03 5.30E-01 5.61E-01 5.64E-01 5.64E-01 7.00E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4556 res: 8.60E-11 2.39E-12 8.20E-14 4.78E-14 3.25E-13 8.92E-11 1.32E-11 7.24E-12 res: 2.26E-11 5.82E-06 ene: 4.43E-03 5.30E-01 5.61E-01 5.64E-01 5.64E-01 7.00E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 4.4318E-03 5.2986E-01 5.6073E-01 5.6378E-01 5.6378E-01 6.9960E-01 1.1934E+00 1.2223E+00 1.2223E+00 1.3868E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4572 res: 2.35E-05 2.16E-05 3.01E-05 1.62E-05 3.56E-05 4.16E-05 1.01E-05 3.56E-05 res: 7.41E-06 2.20E-05 ene: 5.46E-02 4.35E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.16E+00 1.24E+00 ene: 1.34E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4584 res: 4.48E-13 1.02E-12 5.32E-13 4.78E-13 6.28E-13 2.08E-13 9.58E-12 1.50E-11 res: 2.37E-10 3.51E-10 ene: 5.46E-02 4.35E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.16E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 5.4579E-02 4.3508E-01 4.5337E-01 5.4902E-01 6.0151E-01 7.3611E-01 1.1550E+00 1.2390E+00 1.3380E+00 1.3622E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4600 res: 3.00E-05 2.25E-05 3.24E-05 1.38E-05 4.91E-05 3.05E-05 1.28E-05 4.19E-05 res: 3.75E-06 2.86E-05 ene: 1.24E-01 3.17E-01 3.93E-01 5.52E-01 6.17E-01 8.46E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4614 res: 1.53E-12 2.04E-12 2.74E-13 2.70E-13 1.50E-12 1.58E-13 4.80E-11 1.21E-11 res: 2.69E-10 3.58E-10 ene: 1.24E-01 3.17E-01 3.93E-01 5.52E-01 6.17E-01 8.46E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2383E-01 3.1746E-01 3.9283E-01 5.5204E-01 6.1738E-01 8.4574E-01 1.1063E+00 1.2008E+00 1.3348E+00 1.3495E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4632 res: 2.22E-05 3.37E-05 3.77E-05 1.94E-05 6.52E-05 2.35E-05 1.54E-05 2.48E-05 res: 1.15E-05 5.13E-05 ene: 2.04E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.81E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4648 res: 1.69E-12 2.40E-12 1.97E-13 1.17E-11 8.79E-12 1.12E-11 2.21E-11 1.88E-11 res: 1.67E-11 2.98E-09 ene: 2.04E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.81E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.0394E-01 2.1802E-01 3.5407E-01 5.7287E-01 6.4323E-01 9.8053E-01 1.0624E+00 1.1508E+00 1.1947E+00 1.3135E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4666 res: 3.78E-05 1.62E-05 4.61E-05 2.25E-05 7.08E-05 2.23E-05 1.46E-08 1.62E-05 res: 2.11E-05 6.37E-05 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4682 res: 6.72E-13 6.26E-13 5.64E-13 4.42E-13 8.19E-12 6.40E-13 4.58E-12 2.91E-12 res: 2.00E-11 7.30E-11 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.2468E-01 2.9373E-01 3.5568E-01 6.1296E-01 6.8763E-01 1.0445E+00 1.0513E+00 1.0874E+00 1.1102E+00 1.2621E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4702 res: 2.67E-05 3.61E-05 2.06E-07 1.69E-05 1.69E-05 8.11E-05 5.33E-09 1.62E-05 res: 1.62E-05 5.81E-05 ene: 9.72E-02 3.65E-01 5.20E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4720 res: 1.84E-12 1.37E-12 1.38E-13 3.74E-11 3.99E-11 1.68E-11 3.79E-13 5.05E-11 res: 5.15E-11 1.37E-07 ene: 9.72E-02 3.65E-01 5.20E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 9.7226E-02 3.6457E-01 5.1969E-01 5.2816E-01 5.2816E-01 6.6644E-01 1.2750E+00 1.3393E+00 1.3393E+00 1.4995E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4736 res: 2.09E-05 3.49E-05 3.71E-05 9.23E-06 5.40E-05 4.13E-05 1.03E-05 1.77E-05 res: 2.12E-06 6.06E-05 ene: 1.57E-01 2.99E-01 4.14E-01 5.25E-01 5.76E-01 7.14E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4748 res: 2.39E-13 5.36E-13 3.44E-12 2.02E-13 3.91E-12 5.90E-13 3.79E-11 5.49E-11 res: 2.26E-10 1.24E-07 ene: 1.57E-01 2.99E-01 4.14E-01 5.25E-01 5.76E-01 7.14E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.5741E-01 2.9911E-01 4.1353E-01 5.2512E-01 5.7596E-01 7.1383E-01 1.2500E+00 1.3287E+00 1.3619E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4768 res: 1.49E-05 3.81E-05 5.49E-05 1.71E-05 7.05E-05 3.01E-05 1.67E-05 1.51E-07 res: 1.44E-05 7.55E-05 ene: 2.17E-01 2.70E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4788 res: 1.78E-11 2.41E-13 1.33E-12 1.02E-11 4.59E-12 1.69E-13 2.74E-12 2.75E-12 res: 6.60E-12 1.84E-11 ene: 2.17E-01 2.70E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.1713E-01 2.7013E-01 3.1074E-01 5.4015E-01 6.0515E-01 8.3523E-01 1.2009E+00 1.2397E+00 1.2581E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4810 res: 9.70E-07 4.76E-05 2.32E-07 5.83E-05 1.84E-06 4.82E-05 1.58E-07 8.86E-08 res: 1.03E-06 9.57E-05 ene: 1.91E-01 2.46E-01 5.06E-01 5.16E-01 5.16E-01 6.54E-01 1.33E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4822 res: 2.91E-12 6.12E-13 1.18E-14 4.09E-14 2.60E-10 2.98E-12 6.45E-11 3.53E-11 res: 6.36E-10 1.46E-05 ene: 1.91E-01 2.46E-01 5.06E-01 5.16E-01 5.16E-01 6.54E-01 1.33E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.9142E-01 2.4631E-01 5.0596E-01 5.1608E-01 5.1608E-01 6.5448E-01 1.3255E+00 1.4033E+00 1.4033E+00 1.5503E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4836 res: 2.21E-05 1.70E-05 3.79E-05 3.30E-05 7.71E-06 4.00E-05 3.19E-05 1.36E-05 res: 4.00E-05 1.27E-04 ene: -4.90E-02 5.11E-01 5.61E-01 7.28E-01 7.72E-01 8.30E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4848 res: 1.65E-12 1.39E-12 1.26E-10 1.44E-11 1.76E-11 1.33E-10 6.76E-11 1.81E-10 res: 5.05E-09 5.88E-06 ene: -4.90E-02 5.11E-01 5.61E-01 7.28E-01 7.72E-01 8.30E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -4.9030E-02 5.1148E-01 5.6147E-01 7.2777E-01 7.7220E-01 8.2976E-01 9.7809E-01 1.0297E+00 1.0857E+00 1.2389E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4862 res: 3.24E-05 2.78E-05 2.85E-05 3.29E-05 2.90E-05 3.20E-05 2.89E-05 3.89E-05 res: 3.51E-05 4.13E-05 ene: 1.43E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4878 res: 3.67E-13 1.55E-12 6.89E-13 7.66E-13 1.05E-12 1.00E-11 3.09E-12 2.05E-11 res: 1.77E-11 7.07E-10 ene: 1.43E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.4315E-03 3.9001E-01 5.2827E-01 6.5201E-01 7.7788E-01 8.9145E-01 9.2777E-01 1.0453E+00 1.1511E+00 1.2123E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4896 res: 3.33E-05 3.07E-05 2.25E-05 3.23E-05 3.25E-05 2.62E-05 2.42E-05 4.06E-05 res: 4.06E-05 1.31E-05 ene: 7.14E-02 2.68E-01 5.29E-01 5.94E-01 7.84E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4910 res: 6.94E-13 1.35E-12 8.02E-14 1.27E-13 4.31E-13 1.58E-12 3.09E-11 7.75E-12 res: 2.04E-11 5.25E-10 ene: 7.14E-02 2.68E-01 5.29E-01 5.94E-01 7.84E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 7.1431E-02 2.6785E-01 5.2935E-01 5.9367E-01 7.8359E-01 8.5013E-01 1.0135E+00 1.0724E+00 1.1317E+00 1.2683E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4934 res: 1.41E-05 4.54E-05 1.86E-05 3.21E-05 3.31E-05 2.50E-05 2.53E-05 1.76E-05 res: 1.66E-05 2.59E-05 ene: 1.53E-01 1.68E-01 5.43E-01 5.61E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.23E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4952 res: 3.19E-13 9.93E-11 1.56E-13 6.74E-14 2.43E-13 1.68E-13 1.46E-11 8.70E-12 res: 1.00E-11 1.25E-11 ene: 1.53E-01 1.68E-01 5.43E-01 5.61E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.5291E-01 1.6839E-01 5.4269E-01 5.6059E-01 7.9602E-01 8.2092E-01 1.0464E+00 1.1030E+00 1.1563E+00 1.2252E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4964 res: 2.90E-05 1.77E-05 3.52E-05 3.45E-05 9.30E-06 4.64E-05 2.86E-05 1.56E-05 res: 3.83E-05 5.01E-05 ene: 1.84E-02 4.47E-01 4.99E-01 5.47E-01 7.05E-01 7.81E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 4976 res: 4.22E-12 2.73E-12 2.73E-11 1.31E-12 2.14E-12 3.55E-11 4.27E-11 6.77E-11 res: 1.71E-08 1.38E-07 ene: 1.84E-02 4.47E-01 4.99E-01 5.47E-01 7.05E-01 7.81E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.8435E-02 4.4713E-01 4.9910E-01 5.4674E-01 7.0478E-01 7.8077E-01 1.0469E+00 1.1926E+00 1.2501E+00 1.3148E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 4992 res: 3.07E-05 2.63E-05 1.96E-05 2.80E-05 2.93E-05 3.01E-05 2.55E-05 2.23E-05 res: 2.52E-05 1.04E-05 ene: 8.11E-02 3.38E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.21E+00 ene: 1.28E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5006 res: 3.47E-13 1.69E-12 3.58E-13 2.67E-13 3.94E-13 5.57E-13 6.19E-12 5.32E-11 res: 3.83E-10 7.59E-10 ene: 8.11E-02 3.38E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.21E+00 ene: 1.28E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 8.1123E-02 3.3836E-01 4.6669E-01 4.9024E-01 7.3021E-01 8.6402E-01 9.8293E-01 1.2059E+00 1.2845E+00 1.3041E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5020 res: 2.83E-05 3.21E-05 3.01E-05 3.63E-05 3.54E-05 2.80E-05 2.46E-05 2.08E-05 res: 3.66E-05 3.10E-05 ene: 1.63E-01 2.29E-01 4.29E-01 4.96E-01 7.52E-01 9.33E-01 1.00E+00 1.16E+00 ene: 1.24E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5034 res: 2.15E-13 6.45E-13 1.22E-13 1.24E-13 5.16E-13 2.26E-12 1.81E-12 6.32E-13 res: 2.22E-11 6.75E-11 ene: 1.63E-01 2.29E-01 4.29E-01 4.96E-01 7.52E-01 9.33E-01 1.00E+00 1.16E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.6275E-01 2.2947E-01 4.2927E-01 4.9582E-01 7.5175E-01 9.3263E-01 1.0036E+00 1.1550E+00 1.2360E+00 1.2803E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5048 res: 2.75E-05 2.84E-05 3.15E-05 3.70E-05 4.09E-05 2.33E-05 2.42E-05 1.92E-05 res: 2.37E-05 3.58E-05 ene: 1.34E-01 2.62E-01 4.05E-01 5.29E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5062 res: 3.08E-12 3.59E-12 9.70E-13 5.03E-12 8.93E-12 5.00E-12 3.67E-11 4.33E-12 res: 2.72E-10 1.99E-09 ene: 1.34E-01 2.62E-01 4.05E-01 5.29E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.3417E-01 2.6220E-01 4.0454E-01 5.2855E-01 7.8666E-01 9.0726E-01 1.0289E+00 1.1296E+00 1.1971E+00 1.2847E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5076 res: 3.61E-05 1.65E-05 3.18E-05 3.57E-05 4.54E-05 7.16E-06 3.38E-05 1.16E-05 res: 4.16E-05 2.78E-05 ene: 5.83E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.75E-01 9.29E-01 1.13E+00 ene: 1.18E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5090 res: 2.29E-12 1.63E-12 2.65E-13 2.15E-12 2.01E-11 3.50E-12 1.23E-11 1.01E-11 res: 2.97E-10 7.18E-08 ene: 5.83E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.75E-01 9.29E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 5.8326E-02 3.5762E-01 4.1814E-01 5.8132E-01 8.3498E-01 8.7532E-01 9.2897E-01 1.1286E+00 1.1826E+00 1.3103E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5106 res: 2.50E-05 3.14E-05 1.55E-05 3.61E-05 1.21E-05 4.93E-05 2.06E-05 9.18E-06 res: 1.58E-05 4.48E-05 ene: 1.10E-01 3.76E-01 4.08E-01 4.67E-01 6.65E-01 7.48E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5120 res: 2.78E-13 1.04E-12 4.84E-13 6.08E-12 1.11E-13 6.05E-12 1.50E-10 1.87E-10 res: 7.81E-10 4.76E-07 ene: 1.10E-01 3.76E-01 4.08E-01 4.67E-01 6.65E-01 7.48E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.1038E-01 3.7617E-01 4.0846E-01 4.6706E-01 6.6501E-01 7.4787E-01 1.1304E+00 1.3162E+00 1.3370E+00 1.4488E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5136 res: 2.32E-05 2.43E-05 3.61E-05 4.20E-05 3.62E-05 3.24E-05 2.22E-05 1.97E-05 res: 1.79E-05 4.21E-05 ene: 1.84E-01 3.08E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5150 res: 5.29E-13 2.77E-12 6.23E-13 2.01E-12 4.98E-12 1.41E-12 2.25E-11 1.78E-12 res: 3.01E-10 1.29E-07 ene: 1.84E-01 3.08E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.8362E-01 3.0802E-01 3.3176E-01 4.5669E-01 7.0634E-01 8.4419E-01 1.0856E+00 1.1989E+00 1.3381E+00 1.4506E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5168 res: 3.74E-05 1.63E-05 5.03E-05 4.20E-05 5.43E-05 2.30E-05 7.65E-06 3.30E-05 res: 9.75E-06 6.30E-05 ene: 2.15E-01 2.56E-01 3.17E-01 4.84E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5190 res: 1.65E-12 2.59E-11 4.95E-11 6.01E-13 8.06E-12 7.36E-13 1.42E-12 5.17E-12 res: 6.79E-12 5.55E-11 ene: 2.15E-01 2.56E-01 3.17E-01 4.84E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.1469E-01 2.5577E-01 3.1689E-01 4.8361E-01 7.4142E-01 9.8344E-01 1.0390E+00 1.0773E+00 1.2805E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5208 res: 6.77E-06 4.64E-05 6.38E-06 7.84E-05 6.59E-06 5.15E-05 1.98E-05 6.41E-06 res: 1.15E-06 8.28E-05 ene: 2.04E-01 2.59E-01 3.96E-01 4.54E-01 6.52E-01 7.37E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5224 res: 2.03E-11 9.00E-13 1.74E-13 9.00E-11 2.61E-13 4.64E-11 8.72E-11 2.28E-12 res: 1.30E-09 4.92E-07 ene: 2.04E-01 2.59E-01 3.96E-01 4.54E-01 6.52E-01 7.37E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.0427E-01 2.5921E-01 3.9551E-01 4.5435E-01 6.5223E-01 7.3699E-01 1.2319E+00 1.2379E+00 1.4079E+00 1.5342E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5238 res: 2.97E-05 1.56E-05 3.07E-05 4.28E-05 8.42E-06 4.38E-05 3.67E-05 2.07E-05 res: 1.19E-05 4.57E-05 ene: 1.50E-01 3.19E-01 3.74E-01 4.25E-01 8.32E-01 8.78E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5252 res: 1.72E-12 3.51E-13 1.55E-13 6.15E-13 2.37E-13 8.76E-12 1.06E-11 7.25E-13 res: 1.06E-10 5.92E-08 ene: 1.50E-01 3.19E-01 3.74E-01 4.25E-01 8.32E-01 8.78E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 1.4962E-01 3.1898E-01 3.7426E-01 4.2496E-01 8.3241E-01 8.7751E-01 9.4001E-01 1.1688E+00 1.3161E+00 1.4096E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5272 res: 1.72E-05 2.95E-05 1.98E-05 4.36E-05 4.07E-05 1.96E-05 2.02E-05 3.73E-05 res: 1.45E-05 2.95E-05 ene: 2.29E-01 2.41E-01 3.64E-01 3.98E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5288 res: 4.54E-13 9.04E-13 1.34E-13 1.16E-13 1.92E-12 5.94E-13 6.04E-13 4.86E-12 res: 3.73E-10 7.22E-09 ene: 2.29E-01 2.41E-01 3.64E-01 3.98E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.2945E-01 2.4148E-01 3.6415E-01 3.9820E-01 8.6622E-01 8.9330E-01 9.9227E-01 1.0515E+00 1.3491E+00 1.4353E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5310 res: 7.67E-06 3.96E-05 7.66E-06 6.58E-05 7.40E-06 5.12E-05 7.20E-06 3.74E-05 res: 2.13E-07 1.22E-04 ene: 2.43E-01 2.95E-01 3.06E-01 3.77E-01 8.20E-01 8.77E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 5328 res: 3.60E-13 3.53E-10 1.05E-12 3.14E-11 3.92E-12 1.11E-10 6.40E-13 2.58E-11 res: 1.13E-09 8.50E-06 ene: 2.43E-01 2.95E-01 3.06E-01 3.77E-01 8.20E-01 8.77E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations 2.4288E-01 2.9533E-01 3.0608E-01 3.7673E-01 8.2035E-01 8.7661E-01 1.0265E+00 1.0705E+00 1.4165E+00 1.5538E+00 newocc : new Fermi energy is 0.308094 , with nelect= 3.000000 Number of bissection calls = 49 newocc : computed new occupation numbers for occopt= 7 (1) spin up values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 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0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.854 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 (2) spin down values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.854 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 mkrho : number of one-way 3D ffts skipped in mkrho until now = 1203 mkrho : number of one-way 3D ffts skipped in mkrho until now = 1604 ,Min el dens= 5.2372E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3147E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ,Min el dens= 5.2372E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3147E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ETOT 2 -2.4286231416121 -5.16E-04 1.46E-05 2.76E-02 0.0E+00 0.00E+00 0.000 scprqt: <Vxc>= -3.7873928E-01 hartree findmin : lambda_predict 1.2716E+00 etotal_predict -2.4286473523E+00 scfcge: actual 2-0-1 1.0000E+00 -2.428623141612E+00 1.4356E-02 scfcge: predict 1.2716E+00 not close enough => continue minim. ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5352 res: 6.63E-09 2.86E-08 2.86E-08 2.86E-08 1.53E-08 1.53E-08 1.53E-08 8.50E-14 res: 1.87E-09 4.81E-08 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1809E-01 7.9972E-01 7.9972E-01 7.9972E-01 8.3380E-01 8.3380E-01 8.3380E-01 9.3543E-01 1.0567E+00 1.0567E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5364 res: 5.05E-07 1.16E-06 1.11E-06 1.11E-06 3.02E-06 1.32E-06 1.32E-06 5.06E-07 res: 5.06E-07 1.97E-06 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.04E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0645E-01 6.6242E-01 7.6591E-01 7.6591E-01 8.6670E-01 8.8805E-01 8.8805E-01 1.0134E+00 1.0134E+00 1.0350E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5384 res: 8.31E-07 2.34E-06 1.25E-06 1.25E-06 3.95E-06 1.56E-06 1.56E-06 6.56E-07 res: 6.56E-07 3.63E-06 ene: -7.59E-02 5.09E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5876E-02 5.0855E-01 7.3089E-01 7.3089E-01 8.5540E-01 9.0582E-01 9.0582E-01 9.9605E-01 9.9605E-01 1.0489E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5402 res: 1.27E-06 2.44E-06 1.25E-06 1.25E-06 1.54E-06 1.54E-06 4.73E-06 4.59E-06 res: 1.06E-06 1.06E-06 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.49E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5172E-02 3.6775E-01 7.1642E-01 7.1642E-01 8.3911E-01 8.3911E-01 8.4944E-01 9.8175E-01 1.0931E+00 1.0931E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5418 res: 1.67E-06 2.42E-06 1.13E-06 1.13E-06 1.34E-06 1.34E-06 4.77E-06 5.23E-06 res: 8.28E-07 8.28E-07 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5404E-02 2.4292E-01 7.1965E-01 7.1965E-01 7.8297E-01 7.8297E-01 8.6013E-01 9.2660E-01 1.2186E+00 1.2186E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5446 res: 2.74E-07 3.54E-06 3.46E-10 3.46E-10 6.99E-08 6.99E-08 2.44E-07 3.67E-06 res: 6.68E-08 6.68E-08 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.80E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2809E-01 1.4189E-01 7.3405E-01 7.3405E-01 7.5057E-01 7.5057E-01 8.8048E-01 8.8911E-01 1.3040E+00 1.3040E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5466 res: 4.43E-07 9.18E-07 9.18E-07 6.35E-07 1.63E-06 1.21E-06 9.24E-07 9.24E-07 res: 6.25E-07 8.36E-10 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0295E-01 7.0676E-01 7.0676E-01 7.2074E-01 8.0488E-01 9.2105E-01 9.5016E-01 9.5016E-01 1.0420E+00 1.0938E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5480 res: 9.91E-07 1.95E-06 1.09E-06 2.39E-06 1.86E-06 1.30E-06 2.82E-06 1.11E-06 res: 9.17E-08 4.01E-06 ene: -7.98E-02 5.64E-01 6.67E-01 7.25E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9833E-02 5.6441E-01 6.6720E-01 7.2451E-01 8.1140E-01 8.4736E-01 9.6426E-01 9.9586E-01 1.0656E+00 1.1378E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5498 res: 1.48E-06 2.34E-06 1.21E-06 2.78E-06 2.36E-06 1.90E-06 1.41E-06 3.00E-06 res: 3.75E-06 9.25E-07 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.45E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5482E-02 4.2068E-01 6.4648E-01 7.1142E-01 7.3766E-01 9.2212E-01 9.4462E-01 9.6792E-01 1.0736E+00 1.1439E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5516 res: 2.02E-06 2.39E-06 1.08E-06 2.26E-06 3.06E-06 1.37E-06 2.97E-06 2.21E-06 res: 2.42E-06 6.91E-07 ene: 2.89E-02 2.91E-01 6.45E-01 6.75E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8886E-02 2.9125E-01 6.4494E-01 6.7451E-01 7.1181E-01 8.8746E-01 9.5025E-01 1.0004E+00 1.0746E+00 1.2596E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5538 res: 2.11E-06 2.50E-06 2.06E-06 1.04E-06 2.86E-06 8.68E-07 4.00E-06 1.99E-06 res: 1.41E-06 1.46E-07 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1134E-01 1.7859E-01 6.2838E-01 6.6021E-01 7.2913E-01 8.4275E-01 9.4901E-01 9.8318E-01 1.1949E+00 1.3067E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5558 res: 2.43E-06 2.50E-06 1.58E-06 1.56E-06 2.60E-06 1.03E-06 4.70E-06 3.29E-06 res: 9.29E-07 1.29E-06 ene: 8.18E-02 2.14E-01 6.00E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1835E-02 2.1387E-01 5.9952E-01 6.9341E-01 7.6279E-01 8.1585E-01 9.2395E-01 1.0125E+00 1.1931E+00 1.2525E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5576 res: 2.44E-06 2.41E-06 1.97E-06 1.69E-06 8.84E-07 3.04E-06 4.53E-06 3.09E-06 res: 1.19E-06 2.82E-06 ene: 5.54E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5417E-03 3.3302E-01 5.9026E-01 7.4335E-01 8.1286E-01 8.1474E-01 9.1073E-01 1.0543E+00 1.0604E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5594 res: 1.75E-06 2.26E-06 2.12E-06 1.20E-06 4.74E-08 3.06E-06 3.76E-06 1.20E-06 res: 2.79E-06 3.26E-06 ene: -5.19E-02 4.67E-01 6.01E-01 8.00E-01 8.32E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1851E-02 4.6701E-01 6.0054E-01 8.0010E-01 8.3158E-01 8.8275E-01 9.0739E-01 9.5100E-01 1.0310E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5608 res: 1.08E-06 1.23E-06 1.84E-06 9.48E-11 1.25E-07 3.83E-06 1.23E-07 1.97E-06 res: 5.63E-07 5.87E-06 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9506E-02 6.0094E-01 6.4178E-01 8.3031E-01 8.4482E-01 8.9662E-01 9.2396E-01 9.4906E-01 9.7366E-01 1.1383E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5624 res: 9.73E-07 1.18E-06 1.18E-06 7.97E-07 2.35E-06 3.28E-06 1.18E-06 1.18E-06 res: 1.21E-10 8.43E-07 ene: -6.23E-02 6.23E-01 6.23E-01 6.30E-01 7.16E-01 7.50E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2316E-02 6.2344E-01 6.2344E-01 6.2957E-01 7.1637E-01 7.5036E-01 1.0907E+00 1.0907E+00 1.1314E+00 1.2160E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5636 res: 1.50E-06 2.02E-06 1.29E-06 2.13E-06 2.82E-06 2.78E-06 1.14E-06 1.98E-06 res: 7.81E-07 1.83E-06 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5104E-02 4.8960E-01 5.9662E-01 6.2668E-01 6.5325E-01 7.7865E-01 1.0781E+00 1.1157E+00 1.2002E+00 1.2189E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5652 res: 2.12E-06 2.23E-06 2.39E-06 1.11E-06 3.55E-06 2.21E-06 1.07E-06 2.68E-06 res: 1.05E-06 4.69E-07 ene: 3.23E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2254E-02 3.5740E-01 5.5606E-01 5.8762E-01 6.5609E-01 8.8081E-01 1.0133E+00 1.1086E+00 1.1680E+00 1.3100E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5670 res: 2.43E-06 2.18E-06 2.35E-06 1.16E-06 3.58E-06 9.69E-07 1.95E-06 4.03E-06 res: 2.30E-06 2.91E-07 ene: 1.09E-01 2.40E-01 5.03E-01 5.98E-01 6.68E-01 9.67E-01 9.91E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0856E-01 2.3983E-01 5.0302E-01 5.9750E-01 6.6834E-01 9.6652E-01 9.9055E-01 1.0892E+00 1.1592E+00 1.3182E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5692 res: 1.79E-06 2.74E-06 2.09E-06 1.62E-06 3.39E-06 1.17E-06 3.46E-06 1.54E-06 res: 2.56E-06 9.92E-07 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3768E-01 2.0440E-01 4.6939E-01 6.2480E-01 6.9862E-01 9.3366E-01 1.0228E+00 1.1537E+00 1.1736E+00 1.1864E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5710 res: 2.93E-06 1.98E-06 2.11E-06 1.74E-06 3.55E-06 1.14E-06 3.43E-06 1.22E-06 res: 3.19E-06 2.78E-06 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5585E-02 3.1416E-01 4.5580E-01 6.6980E-01 7.4564E-01 9.1880E-01 1.0003E+00 1.0444E+00 1.1368E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5728 res: 2.66E-06 1.25E-06 3.10E-06 1.75E-06 3.64E-06 2.27E-10 1.75E-06 1.31E-06 res: 5.24E-06 2.77E-06 ene: -8.25E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.69E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2488E-03 4.2225E-01 4.8027E-01 7.3215E-01 8.0845E-01 9.1120E-01 9.3342E-01 9.6852E-01 1.0677E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5744 res: 1.32E-06 2.45E-06 1.65E-08 1.49E-06 1.49E-06 5.42E-06 3.55E-10 1.49E-06 res: 1.49E-06 2.59E-06 ene: 5.04E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0384E-03 5.3026E-01 5.6193E-01 5.6365E-01 5.6365E-01 6.9867E-01 1.1931E+00 1.2212E+00 1.2212E+00 1.3881E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5760 res: 1.86E-06 1.66E-06 2.34E-06 1.25E-06 2.71E-06 3.15E-06 7.57E-07 2.64E-06 res: 5.36E-07 1.59E-06 ene: 5.52E-02 4.36E-01 4.54E-01 5.49E-01 6.02E-01 7.35E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5178E-02 4.3579E-01 4.5351E-01 5.4889E-01 6.0189E-01 7.3544E-01 1.1547E+00 1.2382E+00 1.3371E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5776 res: 2.34E-06 1.80E-06 2.49E-06 1.03E-06 3.77E-06 2.29E-06 9.58E-07 3.21E-06 res: 2.64E-07 2.10E-06 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2444E-01 3.1802E-01 3.9307E-01 5.5191E-01 6.1757E-01 8.4537E-01 1.1061E+00 1.2004E+00 1.3345E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5796 res: 1.68E-06 2.72E-06 2.92E-06 1.46E-06 4.97E-06 1.77E-06 1.16E-06 1.89E-06 res: 8.31E-07 3.99E-06 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0486E-01 2.1827E-01 3.5427E-01 5.7271E-01 6.4336E-01 9.8026E-01 1.0621E+00 1.1505E+00 1.1947E+00 1.3138E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5816 res: 2.99E-06 1.24E-06 3.59E-06 1.69E-06 5.36E-06 1.69E-06 3.30E-10 1.24E-06 res: 1.60E-06 4.95E-06 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2528E-01 2.9443E-01 3.5570E-01 6.1279E-01 6.8778E-01 1.0438E+00 1.0519E+00 1.0873E+00 1.1099E+00 1.2622E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5836 res: 2.26E-06 2.75E-06 1.50E-08 1.28E-06 1.28E-06 6.32E-06 3.22E-14 1.23E-06 res: 1.23E-06 4.50E-06 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7823E-02 3.6500E-01 5.2092E-01 5.2805E-01 5.2805E-01 6.6552E-01 1.2744E+00 1.3386E+00 1.3386E+00 1.5001E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5852 res: 1.64E-06 2.70E-06 2.94E-06 6.94E-07 4.11E-06 3.12E-06 7.68E-07 1.34E-06 res: 1.37E-07 4.57E-06 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5804E-01 2.9955E-01 4.1396E-01 5.2500E-01 5.7636E-01 7.1316E-01 1.2495E+00 1.3284E+00 1.3616E+00 1.4992E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5872 res: 1.13E-06 3.04E-06 4.32E-06 1.29E-06 5.35E-06 2.26E-06 1.25E-06 1.00E-08 res: 1.10E-06 5.85E-06 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1787E-01 2.7076E-01 3.1078E-01 5.4002E-01 6.0536E-01 8.3486E-01 1.2002E+00 1.2401E+00 1.2580E+00 1.3966E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5900 res: 2.15E-08 3.67E-06 1.56E-08 4.08E-06 7.58E-07 3.67E-06 2.26E-12 3.46E-13 res: 6.20E-12 9.98E-06 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9216E-01 2.4660E-01 5.0720E-01 5.1598E-01 5.1598E-01 6.5356E-01 1.3246E+00 1.4030E+00 1.4030E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5914 res: 1.76E-06 1.30E-06 2.93E-06 2.51E-06 5.47E-07 3.03E-06 2.40E-06 9.68E-07 res: 2.92E-06 6.35E-06 ene: -4.84E-02 5.12E-01 5.61E-01 7.28E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8414E-02 5.1203E-01 5.6134E-01 7.2752E-01 7.7274E-01 8.2932E-01 9.7764E-01 1.0296E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5928 res: 2.55E-06 2.15E-06 2.18E-06 2.50E-06 2.20E-06 2.37E-06 2.18E-06 2.94E-06 res: 2.65E-06 3.16E-06 ene: 2.04E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0372E-03 3.9048E-01 5.2836E-01 6.5193E-01 7.7798E-01 8.9116E-01 9.2763E-01 1.0451E+00 1.1514E+00 1.2123E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5946 res: 2.62E-06 2.36E-06 1.73E-06 2.46E-06 2.45E-06 2.00E-06 1.82E-06 3.07E-06 res: 2.89E-06 9.80E-07 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.84E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2032E-02 2.6832E-01 5.2956E-01 5.9358E-01 7.8354E-01 8.5006E-01 1.0130E+00 1.0724E+00 1.1325E+00 1.2679E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5970 res: 1.07E-06 3.54E-06 1.41E-06 2.44E-06 2.47E-06 1.93E-06 1.95E-06 1.31E-06 res: 1.24E-06 1.96E-06 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5389E-01 1.6849E-01 5.4337E-01 5.6002E-01 7.9581E-01 8.2100E-01 1.0453E+00 1.1044E+00 1.1562E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 5984 res: 2.30E-06 1.36E-06 2.77E-06 2.65E-06 7.41E-07 3.55E-06 2.19E-06 1.20E-06 res: 2.46E-06 2.30E-06 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9039E-02 4.4775E-01 4.9929E-01 5.4660E-01 7.0525E-01 7.8004E-01 1.0467E+00 1.1919E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6000 res: 2.41E-06 2.03E-06 1.49E-06 2.15E-06 2.25E-06 2.26E-06 1.96E-06 1.73E-06 res: 1.98E-06 8.40E-07 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.21E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1721E-02 3.3889E-01 4.6748E-01 4.8962E-01 7.3037E-01 8.6353E-01 9.8268E-01 1.2051E+00 1.2855E+00 1.3038E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6014 res: 2.24E-06 2.48E-06 2.36E-06 2.74E-06 2.70E-06 2.12E-06 1.85E-06 1.57E-06 res: 2.76E-06 2.20E-06 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.33E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6340E-01 2.2993E-01 4.2966E-01 4.9563E-01 7.5175E-01 9.3253E-01 1.0033E+00 1.1545E+00 1.2358E+00 1.2811E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6028 res: 2.20E-06 2.18E-06 2.44E-06 2.78E-06 3.16E-06 1.76E-06 1.74E-06 1.43E-06 res: 1.78E-06 2.63E-06 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3478E-01 2.6272E-01 4.0478E-01 5.2846E-01 7.8658E-01 9.0735E-01 1.0286E+00 1.1293E+00 1.1970E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6042 res: 2.81E-06 1.27E-06 2.44E-06 2.71E-06 3.47E-06 5.69E-07 2.54E-06 9.12E-07 res: 3.09E-06 1.92E-06 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8926E-02 3.5828E-01 4.1817E-01 5.8127E-01 8.3478E-01 8.7575E-01 9.2846E-01 1.1285E+00 1.1822E+00 1.3108E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6058 res: 1.95E-06 2.41E-06 1.17E-06 2.87E-06 9.08E-07 3.76E-06 1.54E-06 6.73E-07 res: 1.14E-06 2.41E-06 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1098E-01 3.7671E-01 4.0911E-01 4.6667E-01 6.6545E-01 7.4709E-01 1.1302E+00 1.3156E+00 1.3363E+00 1.4497E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6076 res: 1.81E-06 1.88E-06 2.89E-06 3.15E-06 2.86E-06 2.42E-06 1.69E-06 1.46E-06 res: 1.35E-06 3.10E-06 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.07E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8426E-01 3.0887E-01 3.3181E-01 4.5655E-01 7.0653E-01 8.4370E-01 1.0856E+00 1.1986E+00 1.3378E+00 1.4510E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6094 res: 2.99E-06 1.24E-06 3.94E-06 3.16E-06 4.14E-06 1.72E-06 5.91E-07 2.50E-06 res: 7.44E-07 4.92E-06 ene: 2.15E-01 2.56E-01 3.17E-01 4.84E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1536E-01 2.5648E-01 3.1693E-01 4.8351E-01 7.4144E-01 9.8325E-01 1.0395E+00 1.0768E+00 1.2804E+00 1.3737E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6114 res: 5.27E-07 3.62E-06 4.87E-07 6.20E-06 5.04E-07 3.87E-06 1.48E-06 4.98E-07 res: 2.56E-09 5.08E-06 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0501E-01 2.5954E-01 3.9617E-01 4.5404E-01 6.5267E-01 7.3621E-01 1.2312E+00 1.2381E+00 1.4075E+00 1.5336E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6132 res: 2.35E-06 1.22E-06 2.47E-06 3.29E-06 6.53E-07 3.27E-06 2.86E-06 1.55E-06 res: 8.99E-07 3.46E-06 ene: 1.50E-01 3.20E-01 3.75E-01 4.25E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5022E-01 3.1967E-01 3.7479E-01 4.2452E-01 8.3275E-01 8.7680E-01 9.3983E-01 1.1686E+00 1.3157E+00 1.4101E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6152 res: 1.30E-06 2.36E-06 1.50E-06 3.33E-06 3.08E-06 1.54E-06 1.49E-06 2.80E-06 res: 1.14E-06 2.13E-06 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3034E-01 2.4181E-01 3.6508E-01 3.9742E-01 8.6599E-01 8.9346E-01 9.9221E-01 1.0512E+00 1.3485E+00 1.4363E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6174 res: 5.83E-07 3.09E-06 5.14E-07 5.33E-06 4.88E-07 3.91E-06 5.50E-07 2.82E-06 res: 1.52E-09 6.25E-06 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4360E-01 2.9600E-01 3.0678E-01 3.7604E-01 8.2072E-01 8.7586E-01 1.0270E+00 1.0699E+00 1.4160E+00 1.5538E+00 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6198 res: 6.63E-09 2.86E-08 2.86E-08 2.86E-08 1.53E-08 1.53E-08 1.53E-08 8.50E-14 res: 1.87E-09 4.81E-08 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1809E-01 7.9972E-01 7.9972E-01 7.9972E-01 8.3380E-01 8.3380E-01 8.3380E-01 9.3543E-01 1.0567E+00 1.0567E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6210 res: 5.05E-07 1.16E-06 1.11E-06 1.11E-06 3.02E-06 1.32E-06 1.32E-06 5.06E-07 res: 5.06E-07 1.97E-06 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.04E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0645E-01 6.6242E-01 7.6591E-01 7.6591E-01 8.6670E-01 8.8805E-01 8.8805E-01 1.0134E+00 1.0134E+00 1.0350E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6230 res: 8.31E-07 2.34E-06 1.25E-06 1.25E-06 3.95E-06 1.56E-06 1.56E-06 6.56E-07 res: 6.56E-07 3.63E-06 ene: -7.59E-02 5.09E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5876E-02 5.0855E-01 7.3089E-01 7.3089E-01 8.5540E-01 9.0582E-01 9.0582E-01 9.9605E-01 9.9605E-01 1.0489E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6248 res: 1.27E-06 2.44E-06 1.25E-06 1.25E-06 1.54E-06 1.54E-06 4.73E-06 4.59E-06 res: 1.06E-06 1.06E-06 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.49E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5172E-02 3.6775E-01 7.1642E-01 7.1642E-01 8.3911E-01 8.3911E-01 8.4944E-01 9.8175E-01 1.0931E+00 1.0931E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6264 res: 1.67E-06 2.42E-06 1.13E-06 1.13E-06 1.34E-06 1.34E-06 4.77E-06 5.23E-06 res: 8.28E-07 8.28E-07 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5404E-02 2.4292E-01 7.1965E-01 7.1965E-01 7.8297E-01 7.8297E-01 8.6013E-01 9.2660E-01 1.2186E+00 1.2186E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6292 res: 2.74E-07 3.54E-06 3.46E-10 3.46E-10 6.99E-08 6.99E-08 2.44E-07 3.67E-06 res: 6.68E-08 6.68E-08 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.80E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2809E-01 1.4189E-01 7.3405E-01 7.3405E-01 7.5057E-01 7.5057E-01 8.8048E-01 8.8911E-01 1.3040E+00 1.3040E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6312 res: 4.43E-07 9.18E-07 9.18E-07 6.35E-07 1.63E-06 1.21E-06 9.24E-07 9.24E-07 res: 6.25E-07 8.36E-10 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0295E-01 7.0676E-01 7.0676E-01 7.2074E-01 8.0488E-01 9.2105E-01 9.5016E-01 9.5016E-01 1.0420E+00 1.0938E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6326 res: 9.91E-07 1.95E-06 1.09E-06 2.39E-06 1.86E-06 1.30E-06 2.82E-06 1.11E-06 res: 9.17E-08 4.01E-06 ene: -7.98E-02 5.64E-01 6.67E-01 7.25E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9833E-02 5.6441E-01 6.6720E-01 7.2451E-01 8.1140E-01 8.4736E-01 9.6426E-01 9.9586E-01 1.0656E+00 1.1378E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6344 res: 1.48E-06 2.34E-06 1.21E-06 2.78E-06 2.36E-06 1.90E-06 1.41E-06 3.00E-06 res: 3.75E-06 9.25E-07 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.45E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5482E-02 4.2068E-01 6.4648E-01 7.1142E-01 7.3766E-01 9.2212E-01 9.4462E-01 9.6792E-01 1.0736E+00 1.1439E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6362 res: 2.02E-06 2.39E-06 1.08E-06 2.26E-06 3.06E-06 1.37E-06 2.97E-06 2.21E-06 res: 2.42E-06 6.91E-07 ene: 2.89E-02 2.91E-01 6.45E-01 6.75E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8886E-02 2.9125E-01 6.4494E-01 6.7451E-01 7.1181E-01 8.8746E-01 9.5025E-01 1.0004E+00 1.0746E+00 1.2596E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6384 res: 2.11E-06 2.50E-06 2.06E-06 1.04E-06 2.86E-06 8.68E-07 4.00E-06 1.99E-06 res: 1.41E-06 1.46E-07 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1134E-01 1.7859E-01 6.2838E-01 6.6021E-01 7.2913E-01 8.4275E-01 9.4901E-01 9.8318E-01 1.1949E+00 1.3067E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6404 res: 2.43E-06 2.50E-06 1.58E-06 1.56E-06 2.60E-06 1.03E-06 4.70E-06 3.29E-06 res: 9.29E-07 1.29E-06 ene: 8.18E-02 2.14E-01 6.00E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1835E-02 2.1387E-01 5.9952E-01 6.9341E-01 7.6279E-01 8.1585E-01 9.2395E-01 1.0125E+00 1.1931E+00 1.2525E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6422 res: 2.44E-06 2.41E-06 1.97E-06 1.69E-06 8.84E-07 3.04E-06 4.53E-06 3.09E-06 res: 1.19E-06 2.82E-06 ene: 5.54E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5417E-03 3.3302E-01 5.9026E-01 7.4335E-01 8.1286E-01 8.1474E-01 9.1073E-01 1.0543E+00 1.0604E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6440 res: 1.75E-06 2.26E-06 2.12E-06 1.20E-06 4.74E-08 3.06E-06 3.76E-06 1.20E-06 res: 2.79E-06 3.26E-06 ene: -5.19E-02 4.67E-01 6.01E-01 8.00E-01 8.32E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1851E-02 4.6701E-01 6.0054E-01 8.0010E-01 8.3158E-01 8.8275E-01 9.0739E-01 9.5100E-01 1.0310E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6454 res: 1.08E-06 1.23E-06 1.84E-06 9.48E-11 1.25E-07 3.83E-06 1.23E-07 1.97E-06 res: 5.63E-07 5.87E-06 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9506E-02 6.0094E-01 6.4178E-01 8.3031E-01 8.4482E-01 8.9662E-01 9.2396E-01 9.4906E-01 9.7366E-01 1.1383E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6470 res: 9.73E-07 1.18E-06 1.18E-06 7.97E-07 2.35E-06 3.28E-06 1.18E-06 1.18E-06 res: 1.21E-10 8.43E-07 ene: -6.23E-02 6.23E-01 6.23E-01 6.30E-01 7.16E-01 7.50E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2316E-02 6.2344E-01 6.2344E-01 6.2957E-01 7.1637E-01 7.5036E-01 1.0907E+00 1.0907E+00 1.1314E+00 1.2160E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6482 res: 1.50E-06 2.02E-06 1.29E-06 2.13E-06 2.82E-06 2.78E-06 1.14E-06 1.98E-06 res: 7.81E-07 1.83E-06 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5104E-02 4.8960E-01 5.9662E-01 6.2668E-01 6.5325E-01 7.7865E-01 1.0781E+00 1.1157E+00 1.2002E+00 1.2189E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6498 res: 2.12E-06 2.23E-06 2.39E-06 1.11E-06 3.55E-06 2.21E-06 1.07E-06 2.68E-06 res: 1.05E-06 4.69E-07 ene: 3.23E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2254E-02 3.5740E-01 5.5606E-01 5.8762E-01 6.5609E-01 8.8081E-01 1.0133E+00 1.1086E+00 1.1680E+00 1.3100E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6516 res: 2.43E-06 2.18E-06 2.35E-06 1.16E-06 3.58E-06 9.69E-07 1.95E-06 4.03E-06 res: 2.30E-06 2.91E-07 ene: 1.09E-01 2.40E-01 5.03E-01 5.98E-01 6.68E-01 9.67E-01 9.91E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0856E-01 2.3983E-01 5.0302E-01 5.9750E-01 6.6834E-01 9.6652E-01 9.9055E-01 1.0892E+00 1.1592E+00 1.3182E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6538 res: 1.79E-06 2.74E-06 2.09E-06 1.62E-06 3.39E-06 1.17E-06 3.46E-06 1.54E-06 res: 2.56E-06 9.92E-07 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3768E-01 2.0440E-01 4.6939E-01 6.2480E-01 6.9862E-01 9.3366E-01 1.0228E+00 1.1537E+00 1.1736E+00 1.1864E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6556 res: 2.93E-06 1.98E-06 2.11E-06 1.74E-06 3.55E-06 1.14E-06 3.43E-06 1.22E-06 res: 3.19E-06 2.78E-06 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5585E-02 3.1416E-01 4.5580E-01 6.6980E-01 7.4564E-01 9.1880E-01 1.0003E+00 1.0444E+00 1.1368E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6574 res: 2.66E-06 1.25E-06 3.10E-06 1.75E-06 3.64E-06 2.27E-10 1.75E-06 1.31E-06 res: 5.24E-06 2.77E-06 ene: -8.25E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.69E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2488E-03 4.2225E-01 4.8027E-01 7.3215E-01 8.0845E-01 9.1120E-01 9.3342E-01 9.6852E-01 1.0677E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6590 res: 1.32E-06 2.45E-06 1.65E-08 1.49E-06 1.49E-06 5.42E-06 3.55E-10 1.49E-06 res: 1.49E-06 2.59E-06 ene: 5.04E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0384E-03 5.3026E-01 5.6193E-01 5.6365E-01 5.6365E-01 6.9867E-01 1.1931E+00 1.2212E+00 1.2212E+00 1.3881E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6606 res: 1.86E-06 1.66E-06 2.34E-06 1.25E-06 2.71E-06 3.15E-06 7.57E-07 2.64E-06 res: 5.36E-07 1.59E-06 ene: 5.52E-02 4.36E-01 4.54E-01 5.49E-01 6.02E-01 7.35E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5178E-02 4.3579E-01 4.5351E-01 5.4889E-01 6.0189E-01 7.3544E-01 1.1547E+00 1.2382E+00 1.3371E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6622 res: 2.34E-06 1.80E-06 2.49E-06 1.03E-06 3.77E-06 2.29E-06 9.58E-07 3.21E-06 res: 2.64E-07 2.10E-06 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2444E-01 3.1802E-01 3.9307E-01 5.5191E-01 6.1757E-01 8.4537E-01 1.1061E+00 1.2004E+00 1.3345E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6642 res: 1.68E-06 2.72E-06 2.92E-06 1.46E-06 4.97E-06 1.77E-06 1.16E-06 1.89E-06 res: 8.31E-07 3.99E-06 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0486E-01 2.1827E-01 3.5427E-01 5.7271E-01 6.4336E-01 9.8026E-01 1.0621E+00 1.1505E+00 1.1947E+00 1.3138E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6662 res: 2.99E-06 1.24E-06 3.59E-06 1.69E-06 5.36E-06 1.69E-06 3.30E-10 1.24E-06 res: 1.60E-06 4.95E-06 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2528E-01 2.9443E-01 3.5570E-01 6.1279E-01 6.8778E-01 1.0438E+00 1.0519E+00 1.0873E+00 1.1099E+00 1.2622E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6682 res: 2.26E-06 2.75E-06 1.50E-08 1.28E-06 1.28E-06 6.32E-06 3.22E-14 1.23E-06 res: 1.23E-06 4.50E-06 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7823E-02 3.6500E-01 5.2092E-01 5.2805E-01 5.2805E-01 6.6552E-01 1.2744E+00 1.3386E+00 1.3386E+00 1.5001E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6698 res: 1.64E-06 2.70E-06 2.94E-06 6.94E-07 4.11E-06 3.12E-06 7.68E-07 1.34E-06 res: 1.37E-07 4.57E-06 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5804E-01 2.9955E-01 4.1396E-01 5.2500E-01 5.7636E-01 7.1316E-01 1.2495E+00 1.3284E+00 1.3616E+00 1.4992E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6718 res: 1.13E-06 3.04E-06 4.32E-06 1.29E-06 5.35E-06 2.26E-06 1.25E-06 1.00E-08 res: 1.10E-06 5.85E-06 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1787E-01 2.7076E-01 3.1078E-01 5.4002E-01 6.0536E-01 8.3486E-01 1.2002E+00 1.2401E+00 1.2580E+00 1.3966E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6746 res: 2.15E-08 3.67E-06 1.56E-08 4.08E-06 7.58E-07 3.67E-06 2.26E-12 3.46E-13 res: 6.20E-12 9.98E-06 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9216E-01 2.4660E-01 5.0720E-01 5.1598E-01 5.1598E-01 6.5356E-01 1.3246E+00 1.4030E+00 1.4030E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6760 res: 1.76E-06 1.30E-06 2.93E-06 2.51E-06 5.47E-07 3.03E-06 2.40E-06 9.68E-07 res: 2.92E-06 6.35E-06 ene: -4.84E-02 5.12E-01 5.61E-01 7.28E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8414E-02 5.1203E-01 5.6134E-01 7.2752E-01 7.7274E-01 8.2932E-01 9.7764E-01 1.0296E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6774 res: 2.55E-06 2.15E-06 2.18E-06 2.50E-06 2.20E-06 2.37E-06 2.18E-06 2.94E-06 res: 2.65E-06 3.16E-06 ene: 2.04E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0372E-03 3.9048E-01 5.2836E-01 6.5193E-01 7.7798E-01 8.9116E-01 9.2763E-01 1.0451E+00 1.1514E+00 1.2123E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6792 res: 2.62E-06 2.36E-06 1.73E-06 2.46E-06 2.45E-06 2.00E-06 1.82E-06 3.07E-06 res: 2.89E-06 9.80E-07 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.84E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2032E-02 2.6832E-01 5.2956E-01 5.9358E-01 7.8354E-01 8.5006E-01 1.0130E+00 1.0724E+00 1.1325E+00 1.2679E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6816 res: 1.07E-06 3.54E-06 1.41E-06 2.44E-06 2.47E-06 1.93E-06 1.95E-06 1.31E-06 res: 1.24E-06 1.96E-06 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5389E-01 1.6849E-01 5.4337E-01 5.6002E-01 7.9581E-01 8.2100E-01 1.0453E+00 1.1044E+00 1.1562E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6830 res: 2.30E-06 1.36E-06 2.77E-06 2.65E-06 7.41E-07 3.55E-06 2.19E-06 1.20E-06 res: 2.46E-06 2.30E-06 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9039E-02 4.4775E-01 4.9929E-01 5.4660E-01 7.0525E-01 7.8004E-01 1.0467E+00 1.1919E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6846 res: 2.41E-06 2.03E-06 1.49E-06 2.15E-06 2.25E-06 2.26E-06 1.96E-06 1.73E-06 res: 1.98E-06 8.40E-07 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.21E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1721E-02 3.3889E-01 4.6748E-01 4.8962E-01 7.3037E-01 8.6353E-01 9.8268E-01 1.2051E+00 1.2855E+00 1.3038E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6860 res: 2.24E-06 2.48E-06 2.36E-06 2.74E-06 2.70E-06 2.12E-06 1.85E-06 1.57E-06 res: 2.76E-06 2.20E-06 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.33E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6340E-01 2.2993E-01 4.2966E-01 4.9563E-01 7.5175E-01 9.3253E-01 1.0033E+00 1.1545E+00 1.2358E+00 1.2811E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6874 res: 2.20E-06 2.18E-06 2.44E-06 2.78E-06 3.16E-06 1.76E-06 1.74E-06 1.43E-06 res: 1.78E-06 2.63E-06 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3478E-01 2.6272E-01 4.0478E-01 5.2846E-01 7.8658E-01 9.0735E-01 1.0286E+00 1.1293E+00 1.1970E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6888 res: 2.81E-06 1.27E-06 2.44E-06 2.71E-06 3.47E-06 5.69E-07 2.54E-06 9.12E-07 res: 3.09E-06 1.92E-06 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8926E-02 3.5828E-01 4.1817E-01 5.8127E-01 8.3478E-01 8.7575E-01 9.2846E-01 1.1285E+00 1.1822E+00 1.3108E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6904 res: 1.95E-06 2.41E-06 1.17E-06 2.87E-06 9.08E-07 3.76E-06 1.54E-06 6.73E-07 res: 1.14E-06 2.41E-06 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1098E-01 3.7671E-01 4.0911E-01 4.6667E-01 6.6545E-01 7.4709E-01 1.1302E+00 1.3156E+00 1.3363E+00 1.4497E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6922 res: 1.81E-06 1.88E-06 2.89E-06 3.15E-06 2.86E-06 2.42E-06 1.69E-06 1.46E-06 res: 1.35E-06 3.10E-06 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.07E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8426E-01 3.0887E-01 3.3181E-01 4.5655E-01 7.0653E-01 8.4370E-01 1.0856E+00 1.1986E+00 1.3378E+00 1.4510E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6940 res: 2.99E-06 1.24E-06 3.94E-06 3.16E-06 4.14E-06 1.72E-06 5.91E-07 2.50E-06 res: 7.44E-07 4.92E-06 ene: 2.15E-01 2.56E-01 3.17E-01 4.84E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1536E-01 2.5648E-01 3.1693E-01 4.8351E-01 7.4144E-01 9.8325E-01 1.0395E+00 1.0768E+00 1.2804E+00 1.3737E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6960 res: 5.27E-07 3.62E-06 4.87E-07 6.20E-06 5.04E-07 3.87E-06 1.48E-06 4.98E-07 res: 2.56E-09 5.08E-06 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0501E-01 2.5954E-01 3.9617E-01 4.5404E-01 6.5267E-01 7.3621E-01 1.2312E+00 1.2381E+00 1.4075E+00 1.5336E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6978 res: 2.35E-06 1.22E-06 2.47E-06 3.29E-06 6.53E-07 3.27E-06 2.86E-06 1.55E-06 res: 8.99E-07 3.46E-06 ene: 1.50E-01 3.20E-01 3.75E-01 4.25E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5022E-01 3.1967E-01 3.7479E-01 4.2452E-01 8.3275E-01 8.7680E-01 9.3983E-01 1.1686E+00 1.3157E+00 1.4101E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 6998 res: 1.30E-06 2.36E-06 1.50E-06 3.33E-06 3.08E-06 1.54E-06 1.49E-06 2.80E-06 res: 1.14E-06 2.13E-06 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3034E-01 2.4181E-01 3.6508E-01 3.9742E-01 8.6599E-01 8.9346E-01 9.9221E-01 1.0512E+00 1.3485E+00 1.4363E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7020 res: 5.83E-07 3.09E-06 5.14E-07 5.33E-06 4.88E-07 3.91E-06 5.50E-07 2.82E-06 res: 1.52E-09 6.25E-06 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4360E-01 2.9600E-01 3.0678E-01 3.7604E-01 8.2072E-01 8.7586E-01 1.0270E+00 1.0699E+00 1.4160E+00 1.5538E+00 newocc : new Fermi energy is 0.308948 , with nelect= 3.000000 Number of bissection calls = 49 newocc : computed new occupation numbers for occopt= 7 (1) spin up values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 (2) spin down values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.854 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 mkrho : number of one-way 3D ffts skipped in mkrho until now = 2005 mkrho : number of one-way 3D ffts skipped in mkrho until now = 2406 ,Min el dens= 5.4311E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3172E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ,Min el dens= 5.4311E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3172E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ETOT 3 -2.4286473472309 -2.42E-05 9.98E-06 1.64E-03 0.0E+00 0.00E+00 0.000 scprqt: <Vxc>= -3.7865778E-01 hartree findmin : lambda_predict 1.2709E+00 etotal_predict -2.4286473474E+00 scfcge: actual 3-0-2 1.2716E+00 -2.428647347231E+00 1.2405E-03 scfcge: predict 1.2709E+00 suff. close => next line, ilinear= 0 scfcge: scfcge: start 3-1-0 0.0000E+00 -2.428647347231E+00 1.2405E-03 ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7038 res: 1.32E-10 4.28E-14 4.29E-14 4.30E-14 3.66E-10 3.66E-10 3.66E-10 1.94E-15 res: 1.71E-11 7.63E-10 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1811E-01 7.9959E-01 7.9959E-01 7.9959E-01 8.3373E-01 8.3373E-01 8.3373E-01 9.3540E-01 1.0565E+00 1.0565E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7050 res: 1.33E-09 3.95E-09 1.42E-09 1.42E-09 2.36E-09 1.83E-09 1.83E-09 1.93E-09 res: 1.93E-09 1.34E-08 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0645E-01 6.6235E-01 7.6582E-01 7.6582E-01 8.6667E-01 8.8793E-01 8.8793E-01 1.0133E+00 1.0133E+00 1.0350E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7068 res: 2.05E-08 1.20E-08 2.07E-09 2.07E-09 2.32E-08 2.12E-09 2.12E-09 3.87E-09 res: 3.87E-09 4.14E-08 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5882E-02 5.0850E-01 7.3080E-01 7.3080E-01 8.5545E-01 9.0571E-01 9.0571E-01 9.9598E-01 9.9598E-01 1.0490E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7088 res: 2.01E-08 1.36E-08 2.41E-09 2.41E-09 4.13E-09 4.13E-09 1.88E-08 2.86E-08 res: 4.84E-09 4.84E-09 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5180E-02 3.6771E-01 7.1633E-01 7.1633E-01 8.3902E-01 8.3902E-01 8.4954E-01 9.8188E-01 1.0930E+00 1.0930E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7106 res: 2.02E-08 1.52E-08 2.24E-09 2.24E-09 5.48E-09 5.48E-09 1.80E-08 2.35E-08 res: 5.64E-09 5.64E-09 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5397E-02 2.4289E-01 7.1956E-01 7.1956E-01 7.8290E-01 7.8290E-01 8.6027E-01 9.2674E-01 1.2184E+00 1.2184E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7134 res: 2.89E-08 3.95E-09 6.13E-11 6.13E-11 7.14E-09 7.14E-09 2.88E-08 4.62E-09 res: 7.22E-09 7.22E-09 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2811E-01 1.4184E-01 7.3393E-01 7.3393E-01 7.5053E-01 7.5053E-01 8.8068E-01 8.8922E-01 1.3038E+00 1.3038E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7148 res: 3.56E-09 7.26E-10 7.26E-10 2.01E-09 1.11E-08 1.16E-08 7.14E-10 7.14E-10 res: 1.67E-09 7.67E-11 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0295E-01 7.0668E-01 7.0668E-01 7.2063E-01 8.0488E-01 9.2101E-01 9.5002E-01 9.5002E-01 1.0419E+00 1.0936E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7160 res: 1.86E-08 7.83E-09 1.53E-09 1.87E-08 2.65E-09 1.80E-08 1.61E-08 1.36E-10 res: 1.66E-09 8.60E-08 ene: -7.98E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9843E-02 5.6435E-01 6.6713E-01 7.2446E-01 8.1130E-01 8.4741E-01 9.6420E-01 9.9570E-01 1.0655E+00 1.1379E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7178 res: 2.03E-08 1.30E-08 2.32E-09 2.32E-08 1.28E-08 5.97E-09 3.14E-09 2.96E-08 res: 2.64E-08 4.13E-09 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.45E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5491E-02 4.2064E-01 6.4640E-01 7.1141E-01 7.3761E-01 9.2206E-01 9.4450E-01 9.6794E-01 1.0737E+00 1.1438E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7198 res: 2.05E-08 1.57E-08 2.59E-09 1.37E-08 2.81E-08 4.70E-09 1.20E-08 4.19E-08 res: 1.57E-08 5.30E-09 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8879E-02 2.9123E-01 6.4486E-01 6.7447E-01 7.1181E-01 8.8737E-01 9.5023E-01 1.0005E+00 1.0746E+00 1.2595E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7220 res: 2.23E-08 1.59E-08 1.47E-08 4.62E-09 2.94E-08 4.74E-09 2.19E-08 3.39E-08 res: 1.46E-08 7.10E-09 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1134E-01 1.7857E-01 6.2835E-01 6.6013E-01 7.2914E-01 8.4267E-01 9.4906E-01 9.8327E-01 1.1948E+00 1.3065E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7238 res: 2.09E-08 1.96E-08 1.89E-08 4.60E-09 2.52E-08 3.49E-09 2.43E-08 3.39E-08 res: 5.51E-09 2.10E-08 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1827E-02 2.1384E-01 5.9949E-01 6.9333E-01 7.6279E-01 8.1577E-01 9.2404E-01 1.0125E+00 1.1930E+00 1.2524E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7254 res: 2.03E-08 1.70E-08 1.90E-08 3.06E-09 3.71E-09 2.51E-08 2.65E-08 4.51E-08 res: 4.02E-09 1.99E-08 ene: 5.54E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5360E-03 3.3299E-01 5.9022E-01 7.4325E-01 8.1278E-01 8.1473E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7272 res: 2.04E-08 1.18E-08 1.75E-08 2.82E-10 3.85E-09 2.98E-08 1.25E-08 3.95E-09 res: 4.21E-08 2.07E-08 ene: -5.19E-02 4.67E-01 6.01E-01 8.00E-01 8.32E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1856E-02 4.6697E-01 6.0051E-01 7.9997E-01 8.3151E-01 8.8273E-01 9.0737E-01 9.5093E-01 1.0311E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7286 res: 8.24E-09 6.50E-10 1.68E-08 1.52E-12 1.60E-09 4.27E-09 1.65E-09 3.70E-09 res: 2.51E-08 2.10E-07 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9512E-02 6.0086E-01 6.4175E-01 8.3018E-01 8.4471E-01 8.9655E-01 9.2393E-01 9.4897E-01 9.7375E-01 1.1382E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7302 res: 5.84E-09 7.51E-11 7.51E-11 2.57E-09 7.17E-09 9.13E-09 1.62E-10 1.62E-10 res: 3.18E-12 2.79E-09 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.50E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2323E-02 6.2337E-01 6.2337E-01 6.2947E-01 7.1632E-01 7.5049E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2160E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7314 res: 1.84E-08 1.03E-08 1.66E-09 1.91E-08 1.85E-08 2.40E-08 2.46E-09 6.95E-09 res: 2.49E-09 3.37E-08 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5111E-02 4.8955E-01 5.9655E-01 6.2666E-01 6.5320E-01 7.7871E-01 1.0780E+00 1.1156E+00 1.2001E+00 1.2190E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7332 res: 1.92E-08 1.56E-08 1.72E-08 2.25E-09 3.29E-08 2.50E-08 4.07E-09 1.79E-08 res: 3.36E-08 3.66E-09 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2247E-02 3.5737E-01 5.5604E-01 5.8755E-01 6.5611E-01 8.8080E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7352 res: 1.98E-08 1.80E-08 1.67E-08 4.01E-09 3.35E-08 4.19E-09 2.14E-08 1.47E-08 res: 4.14E-08 5.01E-09 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0855E-01 2.3980E-01 5.0301E-01 5.9743E-01 6.6836E-01 9.6642E-01 9.9049E-01 1.0893E+00 1.1593E+00 1.3181E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7370 res: 2.52E-08 1.50E-08 2.01E-08 4.49E-09 2.83E-08 3.43E-09 2.86E-08 9.52E-09 res: 4.63E-08 4.50E-09 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3768E-01 2.0437E-01 4.6939E-01 6.2473E-01 6.9865E-01 9.3357E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1863E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7388 res: 2.03E-08 1.59E-08 3.12E-08 4.09E-09 2.18E-08 3.42E-09 2.33E-08 4.02E-09 res: 5.69E-08 1.61E-08 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5577E-02 3.1412E-01 4.5580E-01 6.6972E-01 7.4566E-01 9.1871E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7406 res: 2.62E-08 4.51E-11 3.89E-08 3.57E-09 3.30E-08 4.69E-12 3.45E-09 5.10E-11 res: 4.30E-08 3.92E-08 ene: -8.26E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2566E-03 4.2217E-01 4.8029E-01 7.3206E-01 8.0846E-01 9.1107E-01 9.3337E-01 9.6844E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7420 res: 3.17E-08 2.63E-08 1.01E-12 3.98E-10 3.99E-10 3.16E-08 5.72E-14 9.08E-10 res: 9.08E-10 1.32E-07 ene: 5.03E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0290E-03 5.3025E-01 5.6183E-01 5.6358E-01 5.6358E-01 6.9883E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7432 res: 2.01E-08 2.08E-08 9.63E-09 1.36E-09 2.30E-08 2.90E-08 1.70E-09 2.20E-08 res: 3.94E-10 4.81E-08 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5168E-02 4.3576E-01 4.5348E-01 5.4883E-01 6.0185E-01 7.3553E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7446 res: 2.03E-08 1.92E-08 1.73E-08 3.45E-09 3.26E-08 2.58E-08 3.13E-09 2.83E-08 res: 2.47E-09 5.35E-08 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2442E-01 3.1799E-01 3.9306E-01 5.5184E-01 6.1759E-01 8.4538E-01 1.1060E+00 1.2004E+00 1.3343E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7464 res: 3.55E-08 2.50E-09 3.11E-08 4.09E-09 2.12E-08 2.07E-08 3.00E-09 2.79E-08 res: 3.33E-09 6.55E-08 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0487E-01 2.1821E-01 3.5428E-01 5.7265E-01 6.4339E-01 9.8022E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3139E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7482 res: 1.77E-08 3.87E-12 4.94E-08 4.15E-09 1.52E-08 4.04E-09 3.33E-12 1.84E-11 res: 4.40E-08 4.14E-08 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2527E-01 2.9436E-01 3.5574E-01 6.1271E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7498 res: 2.62E-08 3.55E-08 2.80E-10 1.78E-09 1.78E-09 1.01E-08 9.30E-18 1.93E-09 res: 1.93E-09 4.63E-08 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7811E-02 3.6500E-01 5.2082E-01 5.2799E-01 5.2799E-01 6.6570E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7512 res: 1.99E-08 3.54E-08 7.99E-09 1.99E-09 1.81E-08 2.44E-08 2.02E-09 3.11E-08 res: 2.32E-10 7.60E-08 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5801E-01 2.9957E-01 4.1391E-01 5.2494E-01 5.7633E-01 7.1327E-01 1.2493E+00 1.3282E+00 1.3614E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7530 res: 1.20E-10 5.93E-08 3.60E-09 3.85E-09 2.21E-08 2.82E-08 4.00E-09 1.49E-11 res: 8.85E-11 5.28E-08 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1781E-01 2.7083E-01 3.1074E-01 5.3996E-01 6.0539E-01 8.3488E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7556 res: 4.44E-11 1.01E-08 2.66E-10 2.62E-10 1.36E-08 1.01E-08 4.88E-14 1.69E-13 res: 3.45E-13 2.63E-06 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9210E-01 2.4665E-01 5.0711E-01 5.1592E-01 5.1592E-01 6.5375E-01 1.3244E+00 1.4027E+00 1.4027E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7570 res: 2.45E-08 8.60E-11 2.96E-08 1.16E-08 5.90E-10 3.19E-08 7.75E-09 4.87E-10 res: 4.56E-08 4.31E-07 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8419E-02 5.1195E-01 5.6133E-01 7.2747E-01 7.7265E-01 8.2936E-01 9.7757E-01 1.0295E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7586 res: 2.02E-08 1.43E-08 2.46E-08 1.29E-08 1.87E-08 2.35E-08 1.08E-08 2.66E-08 res: 4.84E-08 1.72E-08 ene: 2.03E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0304E-03 3.9043E-01 5.2834E-01 6.5189E-01 7.7793E-01 8.9111E-01 9.2761E-01 1.0450E+00 1.1514E+00 1.2124E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7604 res: 2.09E-08 1.90E-08 2.36E-08 1.17E-08 2.45E-08 1.62E-08 4.41E-09 3.81E-08 res: 2.82E-08 1.51E-08 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.84E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2024E-02 2.6829E-01 5.2954E-01 5.9354E-01 7.8351E-01 8.5003E-01 1.0129E+00 1.0724E+00 1.1325E+00 1.2678E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7626 res: 3.42E-08 3.41E-09 2.52E-08 6.93E-09 2.81E-08 1.70E-08 1.23E-08 3.95E-08 res: 1.18E-08 1.50E-08 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5391E-01 1.6843E-01 5.4337E-01 5.5997E-01 7.9576E-01 8.2098E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7640 res: 2.40E-08 3.77E-10 3.66E-08 1.23E-08 2.60E-10 3.73E-08 1.38E-08 5.18E-10 res: 3.64E-08 4.70E-08 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9033E-02 4.4768E-01 4.9930E-01 5.4657E-01 7.0516E-01 7.8013E-01 1.0467E+00 1.1917E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7654 res: 2.05E-08 1.54E-08 2.88E-08 7.56E-09 1.98E-08 2.78E-08 1.37E-08 1.27E-08 res: 4.61E-08 5.24E-09 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1710E-02 3.3885E-01 4.6750E-01 4.8958E-01 7.3033E-01 8.6354E-01 9.8264E-01 1.2050E+00 1.2856E+00 1.3036E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7670 res: 2.27E-08 1.65E-08 2.23E-08 1.41E-08 2.61E-08 2.01E-08 1.88E-08 5.23E-09 res: 2.85E-08 3.96E-08 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6339E-01 2.2990E-01 4.2967E-01 4.9560E-01 7.5173E-01 9.3248E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2812E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7684 res: 2.20E-08 1.57E-08 2.91E-08 9.85E-09 2.25E-08 1.68E-08 1.40E-08 2.16E-08 res: 1.65E-08 5.12E-08 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3477E-01 2.6268E-01 4.0479E-01 5.2843E-01 7.8657E-01 9.0729E-01 1.0286E+00 1.1292E+00 1.1970E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7700 res: 1.97E-08 7.53E-11 4.43E-08 9.77E-09 2.35E-08 4.84E-10 1.97E-08 4.46E-10 res: 5.99E-08 3.22E-08 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8918E-02 3.5821E-01 4.1820E-01 5.8124E-01 8.3475E-01 8.7565E-01 9.2849E-01 1.1284E+00 1.1822E+00 1.3107E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7714 res: 2.66E-08 3.20E-08 1.15E-09 2.06E-08 6.50E-10 2.53E-08 2.42E-08 3.39E-09 res: 1.63E-09 6.71E-08 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1096E-01 3.7671E-01 4.0903E-01 4.6666E-01 6.6537E-01 7.4719E-01 1.1301E+00 1.3154E+00 1.3361E+00 1.4498E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7728 res: 2.26E-08 3.31E-08 1.66E-08 1.41E-08 1.65E-08 2.42E-08 2.19E-08 9.91E-09 res: 3.31E-08 8.12E-08 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8423E-01 3.0887E-01 3.3179E-01 4.5653E-01 7.0649E-01 8.4372E-01 1.0855E+00 1.1985E+00 1.3377E+00 1.4511E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7746 res: 2.13E-08 1.56E-10 4.98E-08 1.23E-08 1.73E-08 2.21E-08 1.45E-10 3.24E-08 res: 2.77E-10 6.81E-08 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1535E-01 2.5642E-01 3.1698E-01 4.8350E-01 7.4143E-01 9.8321E-01 1.0394E+00 1.0768E+00 1.2803E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7766 res: 7.23E-11 6.89E-08 2.79E-10 1.67E-08 2.82E-10 2.82E-08 4.85E-08 1.63E-10 res: 7.04E-12 1.50E-07 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0495E-01 2.5959E-01 3.9610E-01 4.5405E-01 6.5259E-01 7.3632E-01 1.2311E+00 1.2380E+00 1.4072E+00 1.5339E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7780 res: 2.08E-08 5.68E-10 5.08E-08 3.84E-09 2.17E-10 5.22E-08 1.10E-08 1.12E-08 res: 4.65E-10 6.47E-08 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5021E-01 3.1960E-01 3.7484E-01 4.2449E-01 8.3265E-01 8.7681E-01 9.3985E-01 1.1685E+00 1.3155E+00 1.4102E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7796 res: 3.45E-08 1.56E-09 3.83E-08 4.51E-09 3.41E-08 1.17E-08 2.05E-08 1.28E-08 res: 7.49E-09 5.16E-08 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3034E-01 2.4175E-01 3.6512E-01 3.9740E-01 8.6594E-01 8.9342E-01 9.9215E-01 1.0512E+00 1.3483E+00 1.4363E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7814 res: 6.36E-11 8.84E-08 1.97E-10 1.28E-08 2.03E-10 3.08E-08 1.41E-11 5.70E-08 res: 1.80E-13 4.90E-07 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4354E-01 2.9607E-01 3.0671E-01 3.7605E-01 8.2062E-01 8.7591E-01 1.0269E+00 1.0700E+00 1.4157E+00 1.5540E+00 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7832 res: 1.32E-10 4.28E-14 4.29E-14 4.30E-14 3.66E-10 3.66E-10 3.66E-10 1.94E-15 res: 1.71E-11 7.63E-10 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1811E-01 7.9959E-01 7.9959E-01 7.9959E-01 8.3373E-01 8.3373E-01 8.3373E-01 9.3540E-01 1.0565E+00 1.0565E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7844 res: 1.33E-09 3.95E-09 1.42E-09 1.42E-09 2.36E-09 1.83E-09 1.83E-09 1.93E-09 res: 1.93E-09 1.34E-08 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0645E-01 6.6235E-01 7.6582E-01 7.6582E-01 8.6667E-01 8.8793E-01 8.8793E-01 1.0133E+00 1.0133E+00 1.0350E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7862 res: 2.05E-08 1.20E-08 2.07E-09 2.07E-09 2.32E-08 2.12E-09 2.12E-09 3.87E-09 res: 3.87E-09 4.14E-08 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5882E-02 5.0850E-01 7.3080E-01 7.3080E-01 8.5545E-01 9.0571E-01 9.0571E-01 9.9598E-01 9.9598E-01 1.0490E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7882 res: 2.01E-08 1.36E-08 2.41E-09 2.41E-09 4.13E-09 4.13E-09 1.88E-08 2.86E-08 res: 4.84E-09 4.84E-09 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5180E-02 3.6771E-01 7.1633E-01 7.1633E-01 8.3902E-01 8.3902E-01 8.4954E-01 9.8188E-01 1.0930E+00 1.0930E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7900 res: 2.02E-08 1.52E-08 2.24E-09 2.24E-09 5.48E-09 5.48E-09 1.80E-08 2.35E-08 res: 5.64E-09 5.64E-09 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5397E-02 2.4289E-01 7.1956E-01 7.1956E-01 7.8290E-01 7.8290E-01 8.6027E-01 9.2674E-01 1.2184E+00 1.2184E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7928 res: 2.89E-08 3.95E-09 6.13E-11 6.13E-11 7.14E-09 7.14E-09 2.88E-08 4.62E-09 res: 7.22E-09 7.22E-09 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2811E-01 1.4184E-01 7.3393E-01 7.3393E-01 7.5053E-01 7.5053E-01 8.8068E-01 8.8922E-01 1.3038E+00 1.3038E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7942 res: 3.56E-09 7.26E-10 7.26E-10 2.01E-09 1.11E-08 1.16E-08 7.14E-10 7.14E-10 res: 1.67E-09 7.67E-11 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0295E-01 7.0668E-01 7.0668E-01 7.2063E-01 8.0488E-01 9.2101E-01 9.5002E-01 9.5002E-01 1.0419E+00 1.0936E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7954 res: 1.86E-08 7.83E-09 1.53E-09 1.87E-08 2.65E-09 1.80E-08 1.61E-08 1.36E-10 res: 1.66E-09 8.60E-08 ene: -7.98E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9843E-02 5.6435E-01 6.6713E-01 7.2446E-01 8.1130E-01 8.4741E-01 9.6420E-01 9.9570E-01 1.0655E+00 1.1379E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7972 res: 2.03E-08 1.30E-08 2.32E-09 2.32E-08 1.28E-08 5.97E-09 3.14E-09 2.96E-08 res: 2.64E-08 4.13E-09 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.45E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5491E-02 4.2064E-01 6.4640E-01 7.1141E-01 7.3761E-01 9.2206E-01 9.4450E-01 9.6794E-01 1.0737E+00 1.1438E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 7992 res: 2.05E-08 1.57E-08 2.59E-09 1.37E-08 2.81E-08 4.70E-09 1.20E-08 4.19E-08 res: 1.57E-08 5.30E-09 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8879E-02 2.9123E-01 6.4486E-01 6.7447E-01 7.1181E-01 8.8737E-01 9.5023E-01 1.0005E+00 1.0746E+00 1.2595E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8014 res: 2.23E-08 1.59E-08 1.47E-08 4.62E-09 2.94E-08 4.74E-09 2.19E-08 3.39E-08 res: 1.46E-08 7.10E-09 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1134E-01 1.7857E-01 6.2835E-01 6.6013E-01 7.2914E-01 8.4267E-01 9.4906E-01 9.8327E-01 1.1948E+00 1.3065E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8032 res: 2.09E-08 1.96E-08 1.89E-08 4.60E-09 2.52E-08 3.49E-09 2.43E-08 3.39E-08 res: 5.51E-09 2.10E-08 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1827E-02 2.1384E-01 5.9949E-01 6.9333E-01 7.6279E-01 8.1577E-01 9.2404E-01 1.0125E+00 1.1930E+00 1.2524E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8048 res: 2.03E-08 1.70E-08 1.90E-08 3.06E-09 3.71E-09 2.51E-08 2.65E-08 4.51E-08 res: 4.02E-09 1.99E-08 ene: 5.54E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5360E-03 3.3299E-01 5.9022E-01 7.4325E-01 8.1278E-01 8.1473E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8066 res: 2.04E-08 1.18E-08 1.75E-08 2.82E-10 3.85E-09 2.98E-08 1.25E-08 3.95E-09 res: 4.21E-08 2.07E-08 ene: -5.19E-02 4.67E-01 6.01E-01 8.00E-01 8.32E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1856E-02 4.6697E-01 6.0051E-01 7.9997E-01 8.3151E-01 8.8273E-01 9.0737E-01 9.5093E-01 1.0311E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8080 res: 8.24E-09 6.50E-10 1.68E-08 1.52E-12 1.60E-09 4.27E-09 1.65E-09 3.70E-09 res: 2.51E-08 2.10E-07 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9512E-02 6.0086E-01 6.4175E-01 8.3018E-01 8.4471E-01 8.9655E-01 9.2393E-01 9.4897E-01 9.7375E-01 1.1382E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8096 res: 5.84E-09 7.51E-11 7.51E-11 2.57E-09 7.17E-09 9.13E-09 1.62E-10 1.62E-10 res: 3.18E-12 2.79E-09 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.50E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2323E-02 6.2337E-01 6.2337E-01 6.2947E-01 7.1632E-01 7.5049E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2160E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8108 res: 1.84E-08 1.03E-08 1.66E-09 1.91E-08 1.85E-08 2.40E-08 2.46E-09 6.95E-09 res: 2.49E-09 3.37E-08 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5111E-02 4.8955E-01 5.9655E-01 6.2666E-01 6.5320E-01 7.7871E-01 1.0780E+00 1.1156E+00 1.2001E+00 1.2190E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8126 res: 1.92E-08 1.56E-08 1.72E-08 2.25E-09 3.29E-08 2.50E-08 4.07E-09 1.79E-08 res: 3.36E-08 3.66E-09 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2247E-02 3.5737E-01 5.5604E-01 5.8755E-01 6.5611E-01 8.8080E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8146 res: 1.98E-08 1.80E-08 1.67E-08 4.01E-09 3.35E-08 4.19E-09 2.14E-08 1.47E-08 res: 4.14E-08 5.01E-09 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0855E-01 2.3980E-01 5.0301E-01 5.9743E-01 6.6836E-01 9.6642E-01 9.9049E-01 1.0893E+00 1.1593E+00 1.3181E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8164 res: 2.52E-08 1.50E-08 2.01E-08 4.49E-09 2.83E-08 3.43E-09 2.86E-08 9.52E-09 res: 4.63E-08 4.50E-09 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3768E-01 2.0437E-01 4.6939E-01 6.2473E-01 6.9865E-01 9.3357E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1863E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8182 res: 2.03E-08 1.59E-08 3.12E-08 4.09E-09 2.18E-08 3.42E-09 2.33E-08 4.02E-09 res: 5.69E-08 1.61E-08 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5577E-02 3.1412E-01 4.5580E-01 6.6972E-01 7.4566E-01 9.1871E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8200 res: 2.62E-08 4.51E-11 3.89E-08 3.57E-09 3.30E-08 4.69E-12 3.45E-09 5.10E-11 res: 4.30E-08 3.92E-08 ene: -8.26E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2566E-03 4.2217E-01 4.8029E-01 7.3206E-01 8.0846E-01 9.1107E-01 9.3337E-01 9.6844E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8214 res: 3.17E-08 2.63E-08 1.01E-12 3.98E-10 3.99E-10 3.16E-08 5.72E-14 9.08E-10 res: 9.08E-10 1.32E-07 ene: 5.03E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0290E-03 5.3025E-01 5.6183E-01 5.6358E-01 5.6358E-01 6.9883E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8226 res: 2.01E-08 2.08E-08 9.63E-09 1.36E-09 2.30E-08 2.90E-08 1.70E-09 2.20E-08 res: 3.94E-10 4.81E-08 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5168E-02 4.3576E-01 4.5348E-01 5.4883E-01 6.0185E-01 7.3553E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8240 res: 2.03E-08 1.92E-08 1.73E-08 3.45E-09 3.26E-08 2.58E-08 3.13E-09 2.83E-08 res: 2.47E-09 5.35E-08 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2442E-01 3.1799E-01 3.9306E-01 5.5184E-01 6.1759E-01 8.4538E-01 1.1060E+00 1.2004E+00 1.3343E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8258 res: 3.55E-08 2.50E-09 3.11E-08 4.09E-09 2.12E-08 2.07E-08 3.00E-09 2.79E-08 res: 3.33E-09 6.55E-08 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0487E-01 2.1821E-01 3.5428E-01 5.7265E-01 6.4339E-01 9.8022E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3139E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8276 res: 1.77E-08 3.87E-12 4.94E-08 4.15E-09 1.52E-08 4.04E-09 3.33E-12 1.84E-11 res: 4.40E-08 4.14E-08 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2527E-01 2.9436E-01 3.5574E-01 6.1271E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8292 res: 2.62E-08 3.55E-08 2.80E-10 1.78E-09 1.78E-09 1.01E-08 9.30E-18 1.93E-09 res: 1.93E-09 4.63E-08 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7811E-02 3.6500E-01 5.2082E-01 5.2799E-01 5.2799E-01 6.6570E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8306 res: 1.99E-08 3.54E-08 7.99E-09 1.99E-09 1.81E-08 2.44E-08 2.02E-09 3.11E-08 res: 2.32E-10 7.60E-08 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5801E-01 2.9957E-01 4.1391E-01 5.2494E-01 5.7633E-01 7.1327E-01 1.2493E+00 1.3282E+00 1.3614E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8324 res: 1.20E-10 5.93E-08 3.60E-09 3.85E-09 2.21E-08 2.82E-08 4.00E-09 1.49E-11 res: 8.85E-11 5.28E-08 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1781E-01 2.7083E-01 3.1074E-01 5.3996E-01 6.0539E-01 8.3488E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8350 res: 4.44E-11 1.01E-08 2.66E-10 2.62E-10 1.36E-08 1.01E-08 4.88E-14 1.69E-13 res: 3.45E-13 2.63E-06 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9210E-01 2.4665E-01 5.0711E-01 5.1592E-01 5.1592E-01 6.5375E-01 1.3244E+00 1.4027E+00 1.4027E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8364 res: 2.45E-08 8.60E-11 2.96E-08 1.16E-08 5.90E-10 3.19E-08 7.75E-09 4.87E-10 res: 4.56E-08 4.31E-07 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8419E-02 5.1195E-01 5.6133E-01 7.2747E-01 7.7265E-01 8.2936E-01 9.7757E-01 1.0295E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8380 res: 2.02E-08 1.43E-08 2.46E-08 1.29E-08 1.87E-08 2.35E-08 1.08E-08 2.66E-08 res: 4.84E-08 1.72E-08 ene: 2.03E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0304E-03 3.9043E-01 5.2834E-01 6.5189E-01 7.7793E-01 8.9111E-01 9.2761E-01 1.0450E+00 1.1514E+00 1.2124E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8398 res: 2.09E-08 1.90E-08 2.36E-08 1.17E-08 2.45E-08 1.62E-08 4.41E-09 3.81E-08 res: 2.82E-08 1.51E-08 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.84E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2024E-02 2.6829E-01 5.2954E-01 5.9354E-01 7.8351E-01 8.5003E-01 1.0129E+00 1.0724E+00 1.1325E+00 1.2678E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8420 res: 3.42E-08 3.41E-09 2.52E-08 6.93E-09 2.81E-08 1.70E-08 1.23E-08 3.95E-08 res: 1.18E-08 1.50E-08 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5391E-01 1.6843E-01 5.4337E-01 5.5997E-01 7.9576E-01 8.2098E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8434 res: 2.40E-08 3.77E-10 3.66E-08 1.23E-08 2.60E-10 3.73E-08 1.38E-08 5.18E-10 res: 3.64E-08 4.70E-08 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9033E-02 4.4768E-01 4.9930E-01 5.4657E-01 7.0516E-01 7.8013E-01 1.0467E+00 1.1917E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8448 res: 2.05E-08 1.54E-08 2.88E-08 7.56E-09 1.98E-08 2.78E-08 1.37E-08 1.27E-08 res: 4.61E-08 5.24E-09 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1710E-02 3.3885E-01 4.6750E-01 4.8958E-01 7.3033E-01 8.6354E-01 9.8264E-01 1.2050E+00 1.2856E+00 1.3036E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8464 res: 2.27E-08 1.65E-08 2.23E-08 1.41E-08 2.61E-08 2.01E-08 1.88E-08 5.23E-09 res: 2.85E-08 3.96E-08 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6339E-01 2.2990E-01 4.2967E-01 4.9560E-01 7.5173E-01 9.3248E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2812E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8478 res: 2.20E-08 1.57E-08 2.91E-08 9.85E-09 2.25E-08 1.68E-08 1.40E-08 2.16E-08 res: 1.65E-08 5.12E-08 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3477E-01 2.6268E-01 4.0479E-01 5.2843E-01 7.8657E-01 9.0729E-01 1.0286E+00 1.1292E+00 1.1970E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8494 res: 1.97E-08 7.53E-11 4.43E-08 9.77E-09 2.35E-08 4.84E-10 1.97E-08 4.46E-10 res: 5.99E-08 3.22E-08 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8918E-02 3.5821E-01 4.1820E-01 5.8124E-01 8.3475E-01 8.7565E-01 9.2849E-01 1.1284E+00 1.1822E+00 1.3107E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8508 res: 2.66E-08 3.20E-08 1.15E-09 2.06E-08 6.50E-10 2.53E-08 2.42E-08 3.39E-09 res: 1.63E-09 6.71E-08 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1096E-01 3.7671E-01 4.0903E-01 4.6666E-01 6.6537E-01 7.4719E-01 1.1301E+00 1.3154E+00 1.3361E+00 1.4498E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8522 res: 2.26E-08 3.31E-08 1.66E-08 1.41E-08 1.65E-08 2.42E-08 2.19E-08 9.91E-09 res: 3.31E-08 8.12E-08 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8423E-01 3.0887E-01 3.3179E-01 4.5653E-01 7.0649E-01 8.4372E-01 1.0855E+00 1.1985E+00 1.3377E+00 1.4511E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8540 res: 2.13E-08 1.56E-10 4.98E-08 1.23E-08 1.73E-08 2.21E-08 1.45E-10 3.24E-08 res: 2.77E-10 6.81E-08 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1535E-01 2.5642E-01 3.1698E-01 4.8350E-01 7.4143E-01 9.8321E-01 1.0394E+00 1.0768E+00 1.2803E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8560 res: 7.23E-11 6.89E-08 2.79E-10 1.67E-08 2.82E-10 2.82E-08 4.85E-08 1.63E-10 res: 7.04E-12 1.50E-07 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0495E-01 2.5959E-01 3.9610E-01 4.5405E-01 6.5259E-01 7.3632E-01 1.2311E+00 1.2380E+00 1.4072E+00 1.5339E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8574 res: 2.08E-08 5.68E-10 5.08E-08 3.84E-09 2.17E-10 5.22E-08 1.10E-08 1.12E-08 res: 4.65E-10 6.47E-08 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5021E-01 3.1960E-01 3.7484E-01 4.2449E-01 8.3265E-01 8.7681E-01 9.3985E-01 1.1685E+00 1.3155E+00 1.4102E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8590 res: 3.45E-08 1.56E-09 3.83E-08 4.51E-09 3.41E-08 1.17E-08 2.05E-08 1.28E-08 res: 7.49E-09 5.16E-08 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3034E-01 2.4175E-01 3.6512E-01 3.9740E-01 8.6594E-01 8.9342E-01 9.9215E-01 1.0512E+00 1.3483E+00 1.4363E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8608 res: 6.36E-11 8.84E-08 1.97E-10 1.28E-08 2.03E-10 3.08E-08 1.41E-11 5.70E-08 res: 1.80E-13 4.90E-07 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4354E-01 2.9607E-01 3.0671E-01 3.7605E-01 8.2062E-01 8.7591E-01 1.0269E+00 1.0700E+00 1.4157E+00 1.5540E+00 newocc : new Fermi energy is 0.308945 , with nelect= 3.000000 Number of bissection calls = 49 newocc : computed new occupation numbers for occopt= 7 (1) spin up values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 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0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 (2) spin down values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 mkrho : number of one-way 3D ffts skipped in mkrho until now = 2807 mkrho : number of one-way 3D ffts skipped in mkrho until now = 3208 ,Min el dens= 5.4076E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3185E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ,Min el dens= 5.4076E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3185E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ETOT 4 -2.4286477568430 -4.10E-07 2.63E-06 3.33E-05 0.0E+00 0.00E+00 0.000 scprqt: <Vxc>= -3.7865422E-01 hartree nlinear, ilinear 0 0 compute new search direction scfcge: actual 4-1-off 1.0000E+00 -2.428647756843E+00 2.2625E-05, end=2 ITER STEP NUMBER 5 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8634 res: 2.27E-12 3.49E-15 3.49E-15 3.49E-15 2.38E-11 2.38E-11 2.38E-11 4.32E-17 res: 2.12E-13 2.45E-11 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1813E-01 7.9955E-01 7.9955E-01 7.9955E-01 8.3372E-01 8.3372E-01 8.3372E-01 9.3536E-01 1.0565E+00 1.0565E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8652 res: 3.35E-12 3.48E-10 1.86E-10 1.86E-10 4.37E-10 1.83E-10 1.83E-10 1.27E-11 res: 1.26E-11 3.46E-10 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0647E-01 6.6233E-01 7.6580E-01 7.6580E-01 8.6665E-01 8.8791E-01 8.8791E-01 1.0133E+00 1.0133E+00 1.0349E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8670 res: 6.25E-10 5.14E-10 1.91E-10 1.91E-10 6.57E-10 4.97E-11 4.97E-11 1.55E-10 res: 1.55E-10 7.74E-10 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5898E-02 5.0848E-01 7.3078E-01 7.3078E-01 8.5545E-01 9.0568E-01 9.0568E-01 9.9595E-01 9.9595E-01 1.0490E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8690 res: 7.64E-10 6.48E-10 1.79E-10 1.79E-10 2.02E-11 2.02E-11 6.69E-10 7.64E-10 res: 1.88E-10 1.88E-10 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5197E-02 3.6769E-01 7.1631E-01 7.1631E-01 8.3900E-01 8.3900E-01 8.4955E-01 9.8189E-01 1.0929E+00 1.0929E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8712 res: 8.63E-10 7.61E-10 1.49E-10 1.49E-10 4.45E-11 4.45E-11 7.87E-10 1.00E-09 res: 1.79E-10 1.79E-10 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5381E-02 2.4287E-01 7.1954E-01 7.1954E-01 7.8287E-01 7.8287E-01 8.6029E-01 9.2676E-01 1.2184E+00 1.2184E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8740 res: 7.94E-10 8.52E-10 7.27E-12 7.27E-12 1.95E-10 1.95E-10 7.93E-10 9.50E-10 res: 1.97E-10 1.97E-10 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.50E-01 7.50E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2810E-01 1.4182E-01 7.3391E-01 7.3391E-01 7.5050E-01 7.5050E-01 8.8068E-01 8.8924E-01 1.3037E+00 1.3037E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8756 res: 6.43E-11 1.92E-10 1.92E-10 5.19E-13 1.09E-10 1.39E-10 1.96E-10 1.96E-10 res: 6.00E-13 1.06E-13 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0297E-01 7.0666E-01 7.0666E-01 7.2059E-01 8.0488E-01 9.2099E-01 9.4999E-01 9.4999E-01 1.0419E+00 1.0936E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8770 res: 5.14E-10 3.98E-10 1.88E-10 7.16E-10 1.62E-10 5.48E-10 4.88E-10 1.06E-10 res: 9.03E-11 3.63E-09 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9860E-02 5.6432E-01 6.6710E-01 7.2444E-01 8.1128E-01 8.4740E-01 9.6418E-01 9.9567E-01 1.0655E+00 1.1379E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8788 res: 7.29E-10 6.05E-10 1.81E-10 9.77E-10 2.43E-10 1.85E-10 2.02E-11 1.06E-09 res: 7.73E-10 1.77E-10 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5508E-02 4.2062E-01 6.4638E-01 7.1140E-01 7.3759E-01 9.2204E-01 9.4448E-01 9.6793E-01 1.0737E+00 1.1438E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8808 res: 8.53E-10 7.62E-10 1.41E-10 2.89E-10 1.21E-09 3.48E-11 7.59E-10 9.63E-10 res: 1.15E-09 1.65E-10 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8863E-02 2.9121E-01 6.4483E-01 6.7445E-01 7.1180E-01 8.8735E-01 9.5023E-01 1.0005E+00 1.0746E+00 1.2594E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8826 res: 8.42E-10 8.38E-10 3.21E-10 6.66E-11 1.10E-09 1.37E-10 1.04E-09 7.91E-10 res: 6.37E-10 1.98E-10 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1132E-01 1.7855E-01 6.2833E-01 6.6011E-01 7.2913E-01 8.4264E-01 9.4907E-01 9.8327E-01 1.1948E+00 1.3064E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8844 res: 8.15E-10 8.60E-10 6.38E-10 2.26E-11 6.84E-10 1.76E-10 1.20E-09 8.65E-10 res: 1.83E-10 8.16E-10 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1810E-02 2.1383E-01 5.9947E-01 6.9330E-01 7.6278E-01 8.1574E-01 9.2404E-01 1.0125E+00 1.1930E+00 1.2523E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8862 res: 8.18E-10 7.87E-10 8.38E-10 5.38E-12 1.72E-10 6.05E-10 1.25E-09 8.85E-10 res: 1.74E-10 1.46E-09 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5200E-03 3.3297E-01 5.9021E-01 7.4323E-01 8.1276E-01 8.1472E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8880 res: 6.97E-10 5.58E-10 7.90E-10 6.82E-11 1.08E-10 5.70E-10 6.78E-10 1.63E-10 res: 1.17E-09 6.98E-10 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1872E-02 4.6694E-01 6.0049E-01 7.9995E-01 8.3148E-01 8.8272E-01 9.0736E-01 9.5090E-01 1.0311E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8898 res: 1.62E-10 1.74E-10 7.28E-10 1.98E-14 2.19E-11 1.58E-10 2.26E-11 4.84E-10 res: 6.48E-10 4.30E-08 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9529E-02 6.0083E-01 6.4173E-01 8.3015E-01 8.4469E-01 8.9652E-01 9.2391E-01 9.4895E-01 9.7375E-01 1.1381E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8916 res: 1.25E-10 1.33E-10 1.33E-10 1.31E-12 1.20E-10 2.19E-11 1.34E-10 1.34E-10 res: 2.93E-14 2.37E-11 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2339E-02 6.2335E-01 6.2335E-01 6.2943E-01 7.1631E-01 7.5051E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2159E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8928 res: 5.92E-10 4.69E-10 1.31E-10 3.52E-10 9.17E-10 6.80E-10 1.18E-11 4.68E-10 res: 1.38E-10 7.65E-10 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5128E-02 4.8952E-01 5.9653E-01 6.2664E-01 6.5318E-01 7.7872E-01 1.0779E+00 1.1156E+00 1.2000E+00 1.2190E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8946 res: 7.70E-10 7.10E-10 3.78E-10 1.13E-10 1.48E-09 8.31E-10 3.30E-11 1.22E-09 res: 7.73E-10 1.37E-10 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2231E-02 3.5735E-01 5.5603E-01 5.8753E-01 6.5610E-01 8.8079E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8966 res: 7.76E-10 8.19E-10 4.08E-10 2.63E-11 1.44E-09 1.39E-10 4.77E-10 1.17E-09 res: 9.22E-10 1.68E-10 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0854E-01 2.3978E-01 5.0300E-01 5.9741E-01 6.6836E-01 9.6640E-01 9.9047E-01 1.0893E+00 1.1593E+00 1.3180E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 8986 res: 7.80E-10 7.05E-10 5.17E-10 8.25E-12 9.87E-10 1.58E-10 8.59E-10 3.65E-10 res: 9.12E-10 1.69E-10 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3766E-01 2.0436E-01 4.6937E-01 6.2471E-01 6.9864E-01 9.3355E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1862E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9004 res: 7.09E-10 6.81E-10 1.17E-09 3.39E-12 5.59E-10 1.74E-10 9.05E-10 1.75E-10 res: 1.65E-09 5.79E-10 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5561E-02 3.1410E-01 4.5579E-01 6.6970E-01 7.4566E-01 9.1868E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9024 res: 1.01E-09 1.31E-10 1.49E-09 2.95E-12 8.48E-10 5.82E-14 1.29E-12 1.33E-10 res: 1.52E-09 3.66E-09 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2731E-03 4.2215E-01 4.8028E-01 7.3203E-01 8.0845E-01 9.1103E-01 9.3336E-01 9.6841E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9042 res: 9.88E-10 5.66E-10 2.01E-14 6.45E-11 6.45E-11 2.38E-10 4.65E-14 7.55E-11 res: 7.55E-11 7.32E-09 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0122E-03 5.3023E-01 5.6179E-01 5.6356E-01 5.6356E-01 6.9886E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9056 res: 7.20E-10 5.56E-10 3.55E-10 5.05E-11 1.03E-09 8.56E-10 3.37E-12 8.48E-10 res: 4.67E-11 1.05E-09 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5151E-02 4.3573E-01 4.5346E-01 5.4880E-01 6.0183E-01 7.3554E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9072 res: 7.37E-10 6.61E-10 4.82E-10 2.27E-11 1.44E-09 9.46E-10 8.46E-11 1.06E-09 res: 9.62E-11 1.09E-09 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2441E-01 3.1797E-01 3.9305E-01 5.5182E-01 6.1758E-01 8.4538E-01 1.1060E+00 1.2003E+00 1.3342E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9090 res: 7.61E-10 4.99E-10 1.17E-09 1.41E-11 1.11E-09 6.61E-10 1.19E-10 1.11E-09 res: 1.28E-10 2.10E-09 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0485E-01 2.1819E-01 3.5427E-01 5.7263E-01 6.4339E-01 9.8021E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3140E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9110 res: 4.53E-10 1.13E-10 1.94E-09 2.39E-12 9.54E-10 1.31E-12 3.53E-14 1.10E-10 res: 1.17E-09 2.35E-09 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2526E-01 2.9434E-01 3.5574E-01 6.1269E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9124 res: 1.45E-09 7.81E-10 3.04E-15 3.82E-12 3.82E-12 2.50E-10 4.47E-20 1.05E-11 res: 1.05E-11 2.43E-09 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7794E-02 3.6499E-01 5.2079E-01 5.2796E-01 5.2796E-01 6.6574E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9140 res: 7.27E-10 1.10E-09 3.25E-10 1.48E-11 9.22E-10 9.39E-10 2.22E-11 1.17E-09 res: 2.01E-11 2.53E-09 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5799E-01 2.9956E-01 4.1388E-01 5.2492E-01 5.7632E-01 7.1328E-01 1.2493E+00 1.3282E+00 1.3613E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9158 res: 6.38E-11 1.69E-09 7.50E-10 1.26E-11 1.48E-09 1.15E-09 6.75E-12 1.34E-12 res: 6.53E-11 2.52E-09 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1778E-01 2.7083E-01 3.1072E-01 5.3994E-01 6.0538E-01 8.3488E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9186 res: 2.42E-12 5.06E-12 1.26E-15 2.52E-13 1.45E-11 3.84E-12 2.31E-15 2.46E-12 res: 2.45E-12 1.05E-06 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9208E-01 2.4664E-01 5.0707E-01 5.1590E-01 5.1590E-01 6.5378E-01 1.3244E+00 1.4026E+00 1.4026E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9202 res: 7.32E-10 1.36E-10 1.05E-09 2.85E-10 1.08E-10 6.56E-10 3.76E-10 1.24E-10 res: 1.19E-09 2.92E-07 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8435E-02 5.1192E-01 5.6132E-01 7.2745E-01 7.7261E-01 8.2936E-01 9.7755E-01 1.0294E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9218 res: 7.86E-10 6.50E-10 1.03E-09 3.34E-10 7.28E-10 4.49E-10 7.20E-10 1.17E-09 res: 1.06E-09 1.16E-09 ene: 2.01E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.04E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0142E-03 3.9041E-01 5.2833E-01 6.5187E-01 7.7791E-01 8.9109E-01 9.2760E-01 1.0450E+00 1.1514E+00 1.2124E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9236 res: 7.84E-10 8.03E-10 7.83E-10 3.24E-10 8.35E-10 5.82E-10 1.40E-10 1.58E-09 res: 7.46E-10 5.42E-10 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2007E-02 2.6827E-01 5.2953E-01 5.9353E-01 7.8349E-01 8.5002E-01 1.0128E+00 1.0724E+00 1.1325E+00 1.2678E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9256 res: 8.25E-10 8.01E-10 5.13E-10 4.77E-10 5.65E-10 1.14E-09 7.41E-10 8.53E-10 res: 3.43E-10 1.07E-09 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5390E-01 1.6841E-01 5.4335E-01 5.5996E-01 7.9575E-01 8.2097E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9272 res: 8.78E-10 1.15E-10 1.12E-09 4.65E-10 1.18E-10 9.68E-10 4.04E-10 8.07E-11 res: 1.16E-09 1.22E-09 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9017E-02 4.4765E-01 4.9929E-01 5.4655E-01 7.0513E-01 7.8014E-01 1.0466E+00 1.1917E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9286 res: 7.31E-10 6.16E-10 6.33E-10 5.50E-10 7.88E-10 8.81E-10 5.94E-10 7.27E-10 res: 9.25E-10 1.58E-10 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1693E-02 3.3883E-01 4.6749E-01 4.8957E-01 7.3031E-01 8.6353E-01 9.8262E-01 1.2049E+00 1.2856E+00 1.3036E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9302 res: 7.67E-10 7.49E-10 6.05E-10 6.22E-10 9.63E-10 6.75E-10 8.11E-10 1.57E-10 res: 1.36E-09 8.63E-10 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6337E-01 2.2988E-01 4.2965E-01 4.9559E-01 7.5172E-01 9.3246E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2811E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9318 res: 6.08E-10 6.61E-10 9.23E-10 3.66E-10 6.19E-10 7.19E-10 5.41E-10 5.13E-10 res: 8.46E-10 1.21E-09 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3476E-01 2.6266E-01 4.0478E-01 5.2842E-01 7.8655E-01 9.0727E-01 1.0285E+00 1.1292E+00 1.1969E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9336 res: 6.12E-10 1.22E-10 1.53E-09 2.23E-10 3.42E-10 1.03E-10 7.99E-10 1.02E-10 res: 1.66E-09 6.92E-10 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8902E-02 3.5818E-01 4.1820E-01 5.8122E-01 8.3474E-01 8.7562E-01 9.2849E-01 1.1283E+00 1.1822E+00 1.3107E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9350 res: 9.62E-10 7.44E-10 9.14E-11 6.34E-10 9.39E-11 6.37E-10 7.52E-10 1.45E-10 res: 3.21E-11 2.04E-09 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1095E-01 3.7670E-01 4.0901E-01 4.6665E-01 6.6534E-01 7.4721E-01 1.1301E+00 1.3153E+00 1.3361E+00 1.4498E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9364 res: 8.02E-10 7.01E-10 9.30E-10 5.93E-10 6.84E-10 9.00E-10 8.70E-10 3.99E-10 res: 1.24E-09 2.77E-09 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8421E-01 3.0885E-01 3.3177E-01 4.5652E-01 7.0647E-01 8.4372E-01 1.0855E+00 1.1985E+00 1.3376E+00 1.4511E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9382 res: 4.94E-10 7.76E-11 2.05E-09 6.44E-10 8.71E-10 5.92E-10 5.79E-11 1.33E-09 res: 5.15E-11 2.83E-09 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1533E-01 2.5640E-01 3.1698E-01 4.8349E-01 7.4142E-01 9.8319E-01 1.0393E+00 1.0768E+00 1.2802E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9402 res: 3.37E-11 2.35E-09 8.75E-11 6.94E-10 8.76E-11 1.16E-09 1.65E-09 3.64E-11 res: 5.12E-14 7.26E-09 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0493E-01 2.5959E-01 3.9607E-01 4.5404E-01 6.5256E-01 7.3634E-01 1.2311E+00 1.2379E+00 1.4071E+00 1.5339E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9416 res: 5.14E-10 9.58E-11 1.46E-09 4.60E-10 1.01E-10 1.00E-09 1.04E-09 4.19E-10 res: 3.83E-11 2.24E-09 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5019E-01 3.1957E-01 3.7483E-01 4.2448E-01 8.3262E-01 8.7681E-01 9.3984E-01 1.1684E+00 1.3155E+00 1.4102E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9434 res: 7.95E-10 4.28E-10 8.43E-10 6.87E-10 6.48E-10 9.12E-10 5.50E-10 9.64E-10 res: 4.43E-10 1.08E-09 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3032E-01 2.4173E-01 3.6511E-01 3.9739E-01 8.6592E-01 8.9340E-01 9.9213E-01 1.0512E+00 1.3483E+00 1.4363E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9452 res: 4.57E-11 2.50E-09 8.19E-11 8.42E-10 8.21E-11 7.19E-10 4.34E-11 2.17E-09 res: 8.26E-14 9.34E-08 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4351E-01 2.9607E-01 3.0668E-01 3.7605E-01 8.2059E-01 8.7592E-01 1.0269E+00 1.0700E+00 1.4156E+00 1.5540E+00 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9478 res: 2.27E-12 3.49E-15 3.49E-15 3.49E-15 2.38E-11 2.38E-11 2.38E-11 4.32E-17 res: 2.12E-13 2.45E-11 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1813E-01 7.9955E-01 7.9955E-01 7.9955E-01 8.3372E-01 8.3372E-01 8.3372E-01 9.3536E-01 1.0565E+00 1.0565E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9496 res: 3.35E-12 3.48E-10 1.86E-10 1.86E-10 4.37E-10 1.83E-10 1.83E-10 1.27E-11 res: 1.26E-11 3.46E-10 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0647E-01 6.6233E-01 7.6580E-01 7.6580E-01 8.6665E-01 8.8791E-01 8.8791E-01 1.0133E+00 1.0133E+00 1.0349E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9514 res: 6.25E-10 5.14E-10 1.91E-10 1.91E-10 6.57E-10 4.97E-11 4.97E-11 1.55E-10 res: 1.55E-10 7.74E-10 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5898E-02 5.0848E-01 7.3078E-01 7.3078E-01 8.5545E-01 9.0568E-01 9.0568E-01 9.9595E-01 9.9595E-01 1.0490E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9534 res: 7.64E-10 6.48E-10 1.79E-10 1.79E-10 2.02E-11 2.02E-11 6.69E-10 7.64E-10 res: 1.88E-10 1.88E-10 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5197E-02 3.6769E-01 7.1631E-01 7.1631E-01 8.3900E-01 8.3900E-01 8.4955E-01 9.8189E-01 1.0929E+00 1.0929E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9556 res: 8.63E-10 7.61E-10 1.49E-10 1.49E-10 4.45E-11 4.45E-11 7.87E-10 1.00E-09 res: 1.79E-10 1.79E-10 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5381E-02 2.4287E-01 7.1954E-01 7.1954E-01 7.8287E-01 7.8287E-01 8.6029E-01 9.2676E-01 1.2184E+00 1.2184E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9584 res: 7.94E-10 8.52E-10 7.27E-12 7.27E-12 1.95E-10 1.95E-10 7.93E-10 9.50E-10 res: 1.97E-10 1.97E-10 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.50E-01 7.50E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2810E-01 1.4182E-01 7.3391E-01 7.3391E-01 7.5050E-01 7.5050E-01 8.8068E-01 8.8924E-01 1.3037E+00 1.3037E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9600 res: 6.43E-11 1.92E-10 1.92E-10 5.19E-13 1.09E-10 1.39E-10 1.96E-10 1.96E-10 res: 6.00E-13 1.06E-13 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0297E-01 7.0666E-01 7.0666E-01 7.2059E-01 8.0488E-01 9.2099E-01 9.4999E-01 9.4999E-01 1.0419E+00 1.0936E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9614 res: 5.14E-10 3.98E-10 1.88E-10 7.16E-10 1.62E-10 5.48E-10 4.88E-10 1.06E-10 res: 9.03E-11 3.63E-09 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9860E-02 5.6432E-01 6.6710E-01 7.2444E-01 8.1128E-01 8.4740E-01 9.6418E-01 9.9567E-01 1.0655E+00 1.1379E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9632 res: 7.29E-10 6.05E-10 1.81E-10 9.77E-10 2.43E-10 1.85E-10 2.02E-11 1.06E-09 res: 7.73E-10 1.77E-10 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5508E-02 4.2062E-01 6.4638E-01 7.1140E-01 7.3759E-01 9.2204E-01 9.4448E-01 9.6793E-01 1.0737E+00 1.1438E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9652 res: 8.53E-10 7.62E-10 1.41E-10 2.89E-10 1.21E-09 3.48E-11 7.59E-10 9.63E-10 res: 1.15E-09 1.65E-10 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8863E-02 2.9121E-01 6.4483E-01 6.7445E-01 7.1180E-01 8.8735E-01 9.5023E-01 1.0005E+00 1.0746E+00 1.2594E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9670 res: 8.42E-10 8.38E-10 3.21E-10 6.66E-11 1.10E-09 1.37E-10 1.04E-09 7.91E-10 res: 6.37E-10 1.98E-10 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1132E-01 1.7855E-01 6.2833E-01 6.6011E-01 7.2913E-01 8.4264E-01 9.4907E-01 9.8327E-01 1.1948E+00 1.3064E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9688 res: 8.15E-10 8.60E-10 6.38E-10 2.26E-11 6.84E-10 1.76E-10 1.20E-09 8.65E-10 res: 1.83E-10 8.16E-10 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1810E-02 2.1383E-01 5.9947E-01 6.9330E-01 7.6278E-01 8.1574E-01 9.2404E-01 1.0125E+00 1.1930E+00 1.2523E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9706 res: 8.18E-10 7.87E-10 8.38E-10 5.38E-12 1.72E-10 6.05E-10 1.25E-09 8.85E-10 res: 1.74E-10 1.46E-09 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5200E-03 3.3297E-01 5.9021E-01 7.4323E-01 8.1276E-01 8.1472E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9724 res: 6.97E-10 5.58E-10 7.90E-10 6.82E-11 1.08E-10 5.70E-10 6.78E-10 1.63E-10 res: 1.17E-09 6.98E-10 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1872E-02 4.6694E-01 6.0049E-01 7.9995E-01 8.3148E-01 8.8272E-01 9.0736E-01 9.5090E-01 1.0311E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9742 res: 1.62E-10 1.74E-10 7.28E-10 1.98E-14 2.19E-11 1.58E-10 2.26E-11 4.84E-10 res: 6.48E-10 4.30E-08 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9529E-02 6.0083E-01 6.4173E-01 8.3015E-01 8.4469E-01 8.9652E-01 9.2391E-01 9.4895E-01 9.7375E-01 1.1381E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9760 res: 1.25E-10 1.33E-10 1.33E-10 1.31E-12 1.20E-10 2.19E-11 1.34E-10 1.34E-10 res: 2.93E-14 2.37E-11 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2339E-02 6.2335E-01 6.2335E-01 6.2943E-01 7.1631E-01 7.5051E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2159E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9772 res: 5.92E-10 4.69E-10 1.31E-10 3.52E-10 9.17E-10 6.80E-10 1.18E-11 4.68E-10 res: 1.38E-10 7.65E-10 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5128E-02 4.8952E-01 5.9653E-01 6.2664E-01 6.5318E-01 7.7872E-01 1.0779E+00 1.1156E+00 1.2000E+00 1.2190E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9790 res: 7.70E-10 7.10E-10 3.78E-10 1.13E-10 1.48E-09 8.31E-10 3.30E-11 1.22E-09 res: 7.73E-10 1.37E-10 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2231E-02 3.5735E-01 5.5603E-01 5.8753E-01 6.5610E-01 8.8079E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9810 res: 7.76E-10 8.19E-10 4.08E-10 2.63E-11 1.44E-09 1.39E-10 4.77E-10 1.17E-09 res: 9.22E-10 1.68E-10 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0854E-01 2.3978E-01 5.0300E-01 5.9741E-01 6.6836E-01 9.6640E-01 9.9047E-01 1.0893E+00 1.1593E+00 1.3180E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9830 res: 7.80E-10 7.05E-10 5.17E-10 8.25E-12 9.87E-10 1.58E-10 8.59E-10 3.65E-10 res: 9.12E-10 1.69E-10 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3766E-01 2.0436E-01 4.6937E-01 6.2471E-01 6.9864E-01 9.3355E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1862E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9848 res: 7.09E-10 6.81E-10 1.17E-09 3.39E-12 5.59E-10 1.74E-10 9.05E-10 1.75E-10 res: 1.65E-09 5.79E-10 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5561E-02 3.1410E-01 4.5579E-01 6.6970E-01 7.4566E-01 9.1868E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9868 res: 1.01E-09 1.31E-10 1.49E-09 2.95E-12 8.48E-10 5.82E-14 1.29E-12 1.33E-10 res: 1.52E-09 3.66E-09 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2731E-03 4.2215E-01 4.8028E-01 7.3203E-01 8.0845E-01 9.1103E-01 9.3336E-01 9.6841E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9886 res: 9.88E-10 5.66E-10 2.01E-14 6.45E-11 6.45E-11 2.38E-10 4.65E-14 7.55E-11 res: 7.55E-11 7.32E-09 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0122E-03 5.3023E-01 5.6179E-01 5.6356E-01 5.6356E-01 6.9886E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9900 res: 7.20E-10 5.56E-10 3.55E-10 5.05E-11 1.03E-09 8.56E-10 3.37E-12 8.48E-10 res: 4.67E-11 1.05E-09 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5151E-02 4.3573E-01 4.5346E-01 5.4880E-01 6.0183E-01 7.3554E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9916 res: 7.37E-10 6.61E-10 4.82E-10 2.27E-11 1.44E-09 9.46E-10 8.46E-11 1.06E-09 res: 9.62E-11 1.09E-09 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2441E-01 3.1797E-01 3.9305E-01 5.5182E-01 6.1758E-01 8.4538E-01 1.1060E+00 1.2003E+00 1.3342E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9934 res: 7.61E-10 4.99E-10 1.17E-09 1.41E-11 1.11E-09 6.61E-10 1.19E-10 1.11E-09 res: 1.28E-10 2.10E-09 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0485E-01 2.1819E-01 3.5427E-01 5.7263E-01 6.4339E-01 9.8021E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3140E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9954 res: 4.53E-10 1.13E-10 1.94E-09 2.39E-12 9.54E-10 1.31E-12 3.53E-14 1.10E-10 res: 1.17E-09 2.35E-09 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2526E-01 2.9434E-01 3.5574E-01 6.1269E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9968 res: 1.45E-09 7.81E-10 3.04E-15 3.82E-12 3.82E-12 2.50E-10 4.47E-20 1.05E-11 res: 1.05E-11 2.43E-09 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7794E-02 3.6499E-01 5.2079E-01 5.2796E-01 5.2796E-01 6.6574E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 9984 res: 7.27E-10 1.10E-09 3.25E-10 1.48E-11 9.22E-10 9.39E-10 2.22E-11 1.17E-09 res: 2.01E-11 2.53E-09 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5799E-01 2.9956E-01 4.1388E-01 5.2492E-01 5.7632E-01 7.1328E-01 1.2493E+00 1.3282E+00 1.3613E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10002 res: 6.38E-11 1.69E-09 7.50E-10 1.26E-11 1.48E-09 1.15E-09 6.75E-12 1.34E-12 res: 6.53E-11 2.52E-09 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1778E-01 2.7083E-01 3.1072E-01 5.3994E-01 6.0538E-01 8.3488E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10030 res: 2.42E-12 5.06E-12 1.26E-15 2.52E-13 1.45E-11 3.84E-12 2.31E-15 2.46E-12 res: 2.45E-12 1.05E-06 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9208E-01 2.4664E-01 5.0707E-01 5.1590E-01 5.1590E-01 6.5378E-01 1.3244E+00 1.4026E+00 1.4026E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10046 res: 7.32E-10 1.36E-10 1.05E-09 2.85E-10 1.08E-10 6.56E-10 3.76E-10 1.24E-10 res: 1.19E-09 2.92E-07 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8435E-02 5.1192E-01 5.6132E-01 7.2745E-01 7.7261E-01 8.2936E-01 9.7755E-01 1.0294E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10062 res: 7.86E-10 6.50E-10 1.03E-09 3.34E-10 7.28E-10 4.49E-10 7.20E-10 1.17E-09 res: 1.06E-09 1.16E-09 ene: 2.01E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.04E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0142E-03 3.9041E-01 5.2833E-01 6.5187E-01 7.7791E-01 8.9109E-01 9.2760E-01 1.0450E+00 1.1514E+00 1.2124E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10080 res: 7.84E-10 8.03E-10 7.83E-10 3.24E-10 8.35E-10 5.82E-10 1.40E-10 1.58E-09 res: 7.46E-10 5.42E-10 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2007E-02 2.6827E-01 5.2953E-01 5.9353E-01 7.8349E-01 8.5002E-01 1.0128E+00 1.0724E+00 1.1325E+00 1.2678E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10100 res: 8.25E-10 8.01E-10 5.13E-10 4.77E-10 5.65E-10 1.14E-09 7.41E-10 8.53E-10 res: 3.43E-10 1.07E-09 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5390E-01 1.6841E-01 5.4335E-01 5.5996E-01 7.9575E-01 8.2097E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10116 res: 8.78E-10 1.15E-10 1.12E-09 4.65E-10 1.18E-10 9.68E-10 4.04E-10 8.07E-11 res: 1.16E-09 1.22E-09 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9017E-02 4.4765E-01 4.9929E-01 5.4655E-01 7.0513E-01 7.8014E-01 1.0466E+00 1.1917E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10130 res: 7.31E-10 6.16E-10 6.33E-10 5.50E-10 7.88E-10 8.81E-10 5.94E-10 7.27E-10 res: 9.25E-10 1.58E-10 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1693E-02 3.3883E-01 4.6749E-01 4.8957E-01 7.3031E-01 8.6353E-01 9.8262E-01 1.2049E+00 1.2856E+00 1.3036E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10146 res: 7.67E-10 7.49E-10 6.05E-10 6.22E-10 9.63E-10 6.75E-10 8.11E-10 1.57E-10 res: 1.36E-09 8.63E-10 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6337E-01 2.2988E-01 4.2965E-01 4.9559E-01 7.5172E-01 9.3246E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2811E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10162 res: 6.08E-10 6.61E-10 9.23E-10 3.66E-10 6.19E-10 7.19E-10 5.41E-10 5.13E-10 res: 8.46E-10 1.21E-09 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3476E-01 2.6266E-01 4.0478E-01 5.2842E-01 7.8655E-01 9.0727E-01 1.0285E+00 1.1292E+00 1.1969E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10180 res: 6.12E-10 1.22E-10 1.53E-09 2.23E-10 3.42E-10 1.03E-10 7.99E-10 1.02E-10 res: 1.66E-09 6.92E-10 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8902E-02 3.5818E-01 4.1820E-01 5.8122E-01 8.3474E-01 8.7562E-01 9.2849E-01 1.1283E+00 1.1822E+00 1.3107E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10194 res: 9.62E-10 7.44E-10 9.14E-11 6.34E-10 9.39E-11 6.37E-10 7.52E-10 1.45E-10 res: 3.21E-11 2.04E-09 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1095E-01 3.7670E-01 4.0901E-01 4.6665E-01 6.6534E-01 7.4721E-01 1.1301E+00 1.3153E+00 1.3361E+00 1.4498E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10208 res: 8.02E-10 7.01E-10 9.30E-10 5.93E-10 6.84E-10 9.00E-10 8.70E-10 3.99E-10 res: 1.24E-09 2.77E-09 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8421E-01 3.0885E-01 3.3177E-01 4.5652E-01 7.0647E-01 8.4372E-01 1.0855E+00 1.1985E+00 1.3376E+00 1.4511E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10226 res: 4.94E-10 7.76E-11 2.05E-09 6.44E-10 8.71E-10 5.92E-10 5.79E-11 1.33E-09 res: 5.15E-11 2.83E-09 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1533E-01 2.5640E-01 3.1698E-01 4.8349E-01 7.4142E-01 9.8319E-01 1.0393E+00 1.0768E+00 1.2802E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10246 res: 3.37E-11 2.35E-09 8.75E-11 6.94E-10 8.76E-11 1.16E-09 1.65E-09 3.64E-11 res: 5.12E-14 7.26E-09 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0493E-01 2.5959E-01 3.9607E-01 4.5404E-01 6.5256E-01 7.3634E-01 1.2311E+00 1.2379E+00 1.4071E+00 1.5339E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10260 res: 5.14E-10 9.58E-11 1.46E-09 4.60E-10 1.01E-10 1.00E-09 1.04E-09 4.19E-10 res: 3.83E-11 2.24E-09 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5019E-01 3.1957E-01 3.7483E-01 4.2448E-01 8.3262E-01 8.7681E-01 9.3984E-01 1.1684E+00 1.3155E+00 1.4102E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10278 res: 7.95E-10 4.28E-10 8.43E-10 6.87E-10 6.48E-10 9.12E-10 5.50E-10 9.64E-10 res: 4.43E-10 1.08E-09 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3032E-01 2.4173E-01 3.6511E-01 3.9739E-01 8.6592E-01 8.9340E-01 9.9213E-01 1.0512E+00 1.3483E+00 1.4363E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10296 res: 4.57E-11 2.50E-09 8.19E-11 8.42E-10 8.21E-11 7.19E-10 4.34E-11 2.17E-09 res: 8.26E-14 9.34E-08 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 (2) spin down values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.854 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 mkrho : number of one-way 3D ffts skipped in mkrho until now = 3609 mkrho : number of one-way 3D ffts skipped in mkrho until now = 4010 ,Min el dens= 5.4014E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3187E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ,Min el dens= 5.4014E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3187E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ETOT 5 -2.4286477698469 -1.30E-08 1.05E-06 9.62E-06 0.0E+00 0.00E+00 0.000 scprqt: <Vxc>= -3.7865427E-01 hartree findmin : lambda_predict 1.1935E+00 etotal_predict -2.4286477698E+00 scfcge: actual 5-1-1 1.1926E+00 -2.428647769847E+00 7.9018E-06 scfcge: predict 1.1935E+00 suff. close => next line, ilinear= 1 scfcge: scfcge: start 5-2-0 0.0000E+00 -2.428647769847E+00 7.9018E-06 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10320 res: 1.08E-13 2.24E-17 2.24E-17 2.24E-17 1.15E-13 1.15E-13 1.15E-13 1.36E-18 res: 8.91E-14 1.70E-12 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1812E-01 7.9955E-01 7.9955E-01 7.9955E-01 8.3374E-01 8.3374E-01 8.3374E-01 9.3535E-01 1.0565E+00 1.0565E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10336 res: 2.06E-12 1.05E-10 1.33E-10 1.33E-10 1.78E-10 1.41E-10 1.41E-10 8.46E-12 res: 8.44E-12 7.71E-11 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0647E-01 6.6233E-01 7.6580E-01 7.6580E-01 8.6666E-01 8.8792E-01 8.8792E-01 1.0133E+00 1.0133E+00 1.0349E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10358 res: 6.06E-11 9.51E-11 1.25E-10 1.25E-10 9.49E-11 8.40E-11 8.40E-11 8.66E-11 res: 8.66E-11 6.78E-11 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5896E-02 5.0848E-01 7.3078E-01 7.3078E-01 8.5545E-01 9.0569E-01 9.0569E-01 9.9596E-01 9.9596E-01 1.0490E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10378 res: 6.66E-11 8.49E-11 1.18E-10 1.18E-10 5.30E-11 5.30E-11 9.59E-11 6.99E-11 res: 1.09E-10 1.09E-10 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5194E-02 3.6770E-01 7.1632E-01 7.1632E-01 8.3900E-01 8.3900E-01 8.4955E-01 9.8190E-01 1.0930E+00 1.0930E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10396 res: 7.14E-11 7.68E-11 1.02E-10 1.02E-10 3.80E-11 3.80E-11 1.09E-10 9.20E-11 res: 8.81E-11 8.81E-11 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5383E-02 2.4288E-01 7.1955E-01 7.1955E-01 7.8288E-01 7.8288E-01 8.6029E-01 9.2676E-01 1.2184E+00 1.2184E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10424 res: 9.28E-11 5.30E-11 3.77E-14 3.77E-14 9.30E-12 9.30E-12 9.16E-11 5.62E-11 res: 7.09E-12 7.09E-12 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2810E-01 1.4182E-01 7.3392E-01 7.3392E-01 7.5050E-01 7.5050E-01 8.8069E-01 8.8924E-01 1.3038E+00 1.3038E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10440 res: 1.35E-11 1.29E-10 1.29E-10 1.34E-11 9.55E-12 1.86E-11 1.29E-10 1.29E-10 res: 1.06E-11 1.52E-14 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0297E-01 7.0667E-01 7.0667E-01 7.2058E-01 8.0490E-01 9.2100E-01 9.5000E-01 9.5000E-01 1.0419E+00 1.0936E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10456 res: 5.47E-11 1.02E-10 1.18E-10 8.49E-11 6.60E-11 9.26E-11 1.14E-10 8.66E-11 res: 4.15E-11 1.14E-09 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9857E-02 5.6433E-01 6.6711E-01 7.2444E-01 8.1129E-01 8.4741E-01 9.6419E-01 9.9568E-01 1.0655E+00 1.1379E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10474 res: 6.64E-11 8.78E-11 1.11E-10 1.04E-10 4.39E-11 1.14E-10 5.74E-11 7.04E-11 res: 7.60E-11 1.05E-10 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5506E-02 4.2062E-01 6.4638E-01 7.1140E-01 7.3760E-01 9.2205E-01 9.4449E-01 9.6794E-01 1.0737E+00 1.1438E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10496 res: 6.93E-11 8.15E-11 9.28E-11 4.62E-11 1.11E-10 4.70E-11 1.44E-10 9.43E-11 res: 9.35E-11 8.05E-11 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8865E-02 2.9121E-01 6.4484E-01 6.7446E-01 7.1180E-01 8.8735E-01 9.5023E-01 1.0006E+00 1.0746E+00 1.2595E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10514 res: 7.87E-11 7.30E-11 4.58E-11 2.72E-11 1.18E-10 4.04E-11 1.43E-10 7.47E-11 res: 9.74E-11 1.48E-11 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1132E-01 1.7855E-01 6.2833E-01 6.6011E-01 7.2913E-01 8.4265E-01 9.4908E-01 9.8328E-01 1.1948E+00 1.3064E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10532 res: 7.92E-11 7.58E-11 7.26E-11 5.61E-11 8.11E-11 8.76E-11 9.56E-11 1.13E-10 res: 9.17E-11 9.08E-11 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1813E-02 2.1383E-01 5.9948E-01 6.9331E-01 7.6279E-01 8.1575E-01 9.2405E-01 1.0125E+00 1.1930E+00 1.2524E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10552 res: 7.09E-11 8.57E-11 9.36E-11 7.24E-11 9.50E-11 4.99E-11 1.01E-10 1.18E-10 res: 1.19E-10 9.13E-11 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5220E-03 3.3297E-01 5.9021E-01 7.4324E-01 8.1276E-01 8.1473E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10572 res: 6.42E-11 9.56E-11 9.83E-11 1.07E-10 1.21E-11 4.16E-11 1.09E-10 1.18E-10 res: 1.31E-10 8.65E-11 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1870E-02 4.6695E-01 6.0050E-01 7.9997E-01 8.3148E-01 8.8273E-01 9.0736E-01 9.5091E-01 1.0311E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10592 res: 2.84E-11 1.12E-10 9.49E-11 2.35E-14 2.01E-12 2.48E-10 2.26E-12 8.71E-11 res: 4.07E-11 2.83E-09 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9527E-02 6.0083E-01 6.4174E-01 8.3014E-01 8.4472E-01 8.9653E-01 9.2391E-01 9.4896E-01 9.7376E-01 1.1381E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10612 res: 2.33E-11 1.34E-10 1.34E-10 1.77E-11 2.83E-11 1.53E-11 1.34E-10 1.34E-10 res: 1.30E-15 1.68E-11 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2337E-02 6.2336E-01 6.2336E-01 6.2943E-01 7.1631E-01 7.5052E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2159E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10630 res: 6.81E-11 9.85E-11 1.26E-10 4.17E-11 6.94E-11 9.30E-11 6.32E-11 1.27E-10 res: 1.02E-10 8.46E-11 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5126E-02 4.8953E-01 5.9654E-01 6.2665E-01 6.5318E-01 7.7873E-01 1.0779E+00 1.1156E+00 1.2000E+00 1.2190E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10652 res: 7.41E-11 8.24E-11 4.32E-11 9.48E-11 9.46E-11 1.32E-10 3.99E-11 1.31E-10 res: 6.64E-11 7.08E-11 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2233E-02 3.5735E-01 5.5603E-01 5.8753E-01 6.5610E-01 8.8080E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10674 res: 7.89E-11 7.69E-11 5.21E-11 3.62E-11 1.14E-10 6.09E-11 9.96E-11 5.74E-11 res: 6.47E-11 3.17E-11 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0854E-01 2.3978E-01 5.0300E-01 5.9742E-01 6.6836E-01 9.6641E-01 9.9049E-01 1.0893E+00 1.1593E+00 1.3180E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10692 res: 7.91E-11 7.76E-11 7.03E-11 5.47E-11 1.31E-10 1.05E-10 1.48E-10 1.12E-10 res: 8.60E-11 1.02E-10 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3766E-01 2.0436E-01 4.6938E-01 6.2471E-01 6.9865E-01 9.3355E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1862E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10710 res: 7.63E-11 8.90E-11 7.81E-11 6.04E-11 1.06E-10 1.13E-10 1.15E-10 1.18E-10 res: 1.01E-10 1.02E-10 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5563E-02 3.1410E-01 4.5580E-01 6.6971E-01 7.4566E-01 9.1869E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10730 res: 8.28E-11 9.64E-11 5.73E-11 6.77E-11 6.81E-11 7.21E-14 6.77E-11 9.73E-11 res: 1.40E-10 1.64E-10 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2708E-03 4.2215E-01 4.8029E-01 7.3204E-01 8.0846E-01 9.1103E-01 9.3338E-01 9.6842E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10752 res: 1.06E-10 4.27E-11 1.81E-14 1.18E-10 1.18E-10 3.48E-11 1.75E-13 1.18E-10 res: 1.18E-10 1.17E-09 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0145E-03 5.3024E-01 5.6179E-01 5.6357E-01 5.6357E-01 6.9887E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10768 res: 7.66E-11 1.02E-10 2.73E-11 8.81E-11 6.54E-11 1.04E-10 3.46E-11 1.41E-10 res: 6.03E-11 8.32E-11 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5153E-02 4.3574E-01 4.5347E-01 5.4881E-01 6.0184E-01 7.3555E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10790 res: 8.07E-11 7.47E-11 5.51E-11 3.72E-11 9.06E-11 1.07E-10 7.16E-11 1.43E-10 res: 4.15E-11 8.20E-11 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2441E-01 3.1797E-01 3.9305E-01 5.5183E-01 6.1759E-01 8.4539E-01 1.1060E+00 1.2004E+00 1.3342E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10810 res: 7.74E-11 5.93E-11 8.01E-11 4.55E-11 1.14E-10 1.31E-10 1.05E-10 1.48E-10 res: 9.70E-11 1.90E-10 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0486E-01 2.1819E-01 3.5427E-01 5.7263E-01 6.4339E-01 9.8022E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3140E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10832 res: 5.77E-11 9.12E-11 4.54E-11 5.77E-11 1.28E-10 5.77E-11 4.35E-14 9.24E-11 res: 9.69E-11 5.70E-11 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2526E-01 2.9433E-01 3.5575E-01 6.1270E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10852 res: 1.63E-10 3.24E-11 2.70E-12 7.54E-11 7.54E-11 1.16E-10 4.76E-21 7.58E-11 res: 7.58E-11 3.05E-10 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7796E-02 3.6499E-01 5.2078E-01 5.2797E-01 5.2797E-01 6.6575E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10870 res: 6.43E-11 5.58E-11 4.77E-11 2.77E-11 5.37E-11 1.82E-10 6.35E-11 1.02E-10 res: 3.94E-11 2.13E-10 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5799E-01 2.9956E-01 4.1388E-01 5.2493E-01 5.7632E-01 7.1329E-01 1.2493E+00 1.3282E+00 1.3613E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10888 res: 8.35E-11 3.50E-11 3.84E-11 4.55E-11 9.22E-11 2.19E-10 4.61E-11 1.25E-15 res: 8.18E-11 2.35E-10 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1778E-01 2.7084E-01 3.1072E-01 5.3995E-01 6.0539E-01 8.3489E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10916 res: 7.98E-13 3.35E-12 2.54E-12 1.78E-10 2.54E-11 3.53E-12 1.06E-16 5.53E-15 res: 3.12E-15 6.68E-07 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9207E-01 2.4665E-01 5.0706E-01 5.1591E-01 5.1591E-01 6.5380E-01 1.3244E+00 1.4027E+00 1.4027E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10934 res: 7.51E-11 1.03E-10 7.60E-11 5.28E-11 7.22E-11 7.64E-11 5.28E-11 1.07E-10 res: 1.03E-10 2.64E-08 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8433E-02 5.1192E-01 5.6133E-01 7.2746E-01 7.7262E-01 8.2938E-01 9.7756E-01 1.0295E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10952 res: 6.97E-11 9.04E-11 8.55E-11 6.08E-11 1.08E-10 8.83E-11 8.54E-11 9.28E-11 res: 9.94E-11 6.76E-11 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0163E-03 3.9041E-01 5.2833E-01 6.5188E-01 7.7792E-01 8.9111E-01 9.2760E-01 1.0450E+00 1.1514E+00 1.2124E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10972 res: 7.71E-11 8.21E-11 7.43E-11 6.97E-11 9.82E-11 7.03E-11 1.02E-10 8.31E-11 res: 1.01E-10 8.59E-11 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2009E-02 2.6827E-01 5.2953E-01 5.9353E-01 7.8350E-01 8.5002E-01 1.0129E+00 1.0724E+00 1.1325E+00 1.2678E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 10992 res: 9.59E-11 5.80E-11 4.77E-11 7.61E-11 1.15E-10 3.54E-11 1.54E-10 7.42E-11 res: 1.11E-10 6.63E-11 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5390E-01 1.6841E-01 5.4336E-01 5.5996E-01 7.9576E-01 8.2097E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11010 res: 8.42E-11 9.70E-11 8.03E-11 4.03E-11 7.85E-11 9.50E-11 6.20E-11 1.11E-10 res: 1.07E-10 1.00E-10 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9019E-02 4.4765E-01 4.9930E-01 5.4656E-01 7.0513E-01 7.8015E-01 1.0466E+00 1.1917E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11026 res: 7.67E-11 8.93E-11 7.62E-11 5.25E-11 7.90E-11 1.01E-10 6.55E-11 1.18E-10 res: 9.98E-11 7.96E-11 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1695E-02 3.3883E-01 4.6749E-01 4.8957E-01 7.3031E-01 8.6355E-01 9.8263E-01 1.2049E+00 1.2856E+00 1.3036E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11044 res: 8.66E-11 7.33E-11 6.11E-11 5.99E-11 1.06E-10 1.21E-10 1.10E-10 1.07E-10 res: 7.24E-11 7.64E-11 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6338E-01 2.2988E-01 4.2966E-01 4.9560E-01 7.5172E-01 9.3247E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2812E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11060 res: 7.10E-11 8.60E-11 7.71E-11 6.53E-11 1.20E-10 1.03E-10 1.19E-10 9.84E-11 res: 8.57E-11 1.17E-10 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3476E-01 2.6267E-01 4.0479E-01 5.2843E-01 7.8656E-01 9.0728E-01 1.0286E+00 1.1292E+00 1.1970E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11078 res: 8.37E-11 9.40E-11 5.92E-11 7.72E-11 1.05E-10 7.04E-11 9.11E-11 9.49E-11 res: 9.28E-11 8.94E-11 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8904E-02 3.5818E-01 4.1821E-01 5.8123E-01 8.3475E-01 8.7562E-01 9.2850E-01 1.1283E+00 1.1823E+00 1.3107E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11094 res: 9.70E-11 6.07E-11 7.23E-11 2.76E-11 6.97E-11 7.44E-11 8.15E-11 6.93E-11 res: 7.91E-11 1.59E-10 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1095E-01 3.7671E-01 4.0900E-01 4.6666E-01 6.6534E-01 7.4723E-01 1.1301E+00 1.3154E+00 1.3361E+00 1.4498E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11112 res: 7.88E-11 7.94E-11 5.33E-11 5.93E-11 7.33E-11 1.41E-10 1.08E-10 9.25E-11 res: 9.19E-11 1.53E-10 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8422E-01 3.0886E-01 3.3178E-01 4.5653E-01 7.0648E-01 8.4374E-01 1.0855E+00 1.1985E+00 1.3376E+00 1.4511E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11132 res: 5.04E-11 9.39E-11 4.12E-11 8.32E-11 1.10E-10 1.58E-10 7.18E-11 1.43E-10 res: 7.97E-11 2.19E-10 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1533E-01 2.5640E-01 3.1698E-01 4.8349E-01 7.4142E-01 9.8320E-01 1.0393E+00 1.0768E+00 1.2802E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11154 res: 3.92E-11 3.89E-11 3.38E-11 1.78E-11 3.19E-11 2.39E-10 9.98E-11 3.94E-11 res: 3.68E-13 2.03E-09 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0492E-01 2.5960E-01 3.9607E-01 4.5405E-01 6.5256E-01 7.3636E-01 1.2311E+00 1.2379E+00 1.4072E+00 1.5339E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11174 res: 6.38E-11 8.51E-11 7.18E-11 6.26E-11 6.34E-11 6.30E-11 1.98E-11 1.11E-10 res: 8.13E-11 1.91E-10 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5019E-01 3.1957E-01 3.7484E-01 4.2448E-01 8.3262E-01 8.7683E-01 9.3984E-01 1.1685E+00 1.3155E+00 1.4103E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11194 res: 8.89E-11 6.45E-11 7.67E-11 5.31E-11 1.34E-10 3.49E-11 1.32E-10 6.64E-11 res: 8.20E-11 1.02E-10 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3033E-01 2.4173E-01 3.6512E-01 3.9740E-01 8.6593E-01 8.9340E-01 9.9214E-01 1.0512E+00 1.3483E+00 1.4364E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11216 res: 4.48E-11 7.98E-11 3.70E-11 6.13E-11 3.58E-11 1.24E-10 4.37E-11 1.44E-10 res: 1.97E-13 9.71E-09 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4351E-01 2.9608E-01 3.0668E-01 3.7605E-01 8.2059E-01 8.7593E-01 1.0269E+00 1.0700E+00 1.4156E+00 1.5540E+00 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11240 res: 1.08E-13 2.24E-17 2.24E-17 2.24E-17 1.15E-13 1.15E-13 1.15E-13 1.36E-18 res: 8.91E-14 1.70E-12 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1812E-01 7.9955E-01 7.9955E-01 7.9955E-01 8.3374E-01 8.3374E-01 8.3374E-01 9.3535E-01 1.0565E+00 1.0565E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11256 res: 2.06E-12 1.05E-10 1.33E-10 1.33E-10 1.78E-10 1.41E-10 1.41E-10 8.46E-12 res: 8.44E-12 7.71E-11 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0647E-01 6.6233E-01 7.6580E-01 7.6580E-01 8.6666E-01 8.8792E-01 8.8792E-01 1.0133E+00 1.0133E+00 1.0349E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11278 res: 6.06E-11 9.51E-11 1.25E-10 1.25E-10 9.49E-11 8.40E-11 8.40E-11 8.66E-11 res: 8.66E-11 6.78E-11 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5896E-02 5.0848E-01 7.3078E-01 7.3078E-01 8.5545E-01 9.0569E-01 9.0569E-01 9.9596E-01 9.9596E-01 1.0490E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11298 res: 6.66E-11 8.49E-11 1.18E-10 1.18E-10 5.30E-11 5.30E-11 9.59E-11 6.99E-11 res: 1.09E-10 1.09E-10 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5194E-02 3.6770E-01 7.1632E-01 7.1632E-01 8.3900E-01 8.3900E-01 8.4955E-01 9.8190E-01 1.0930E+00 1.0930E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11316 res: 7.14E-11 7.68E-11 1.02E-10 1.02E-10 3.80E-11 3.80E-11 1.09E-10 9.20E-11 res: 8.81E-11 8.81E-11 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5383E-02 2.4288E-01 7.1955E-01 7.1955E-01 7.8288E-01 7.8288E-01 8.6029E-01 9.2676E-01 1.2184E+00 1.2184E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11344 res: 9.28E-11 5.30E-11 3.77E-14 3.77E-14 9.30E-12 9.30E-12 9.16E-11 5.62E-11 res: 7.09E-12 7.09E-12 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2810E-01 1.4182E-01 7.3392E-01 7.3392E-01 7.5050E-01 7.5050E-01 8.8069E-01 8.8924E-01 1.3038E+00 1.3038E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11360 res: 1.35E-11 1.29E-10 1.29E-10 1.34E-11 9.55E-12 1.86E-11 1.29E-10 1.29E-10 res: 1.06E-11 1.52E-14 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0297E-01 7.0667E-01 7.0667E-01 7.2058E-01 8.0490E-01 9.2100E-01 9.5000E-01 9.5000E-01 1.0419E+00 1.0936E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11376 res: 5.47E-11 1.02E-10 1.18E-10 8.49E-11 6.60E-11 9.26E-11 1.14E-10 8.66E-11 res: 4.15E-11 1.14E-09 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9857E-02 5.6433E-01 6.6711E-01 7.2444E-01 8.1129E-01 8.4741E-01 9.6419E-01 9.9568E-01 1.0655E+00 1.1379E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11394 res: 6.64E-11 8.78E-11 1.11E-10 1.04E-10 4.39E-11 1.14E-10 5.74E-11 7.04E-11 res: 7.60E-11 1.05E-10 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5506E-02 4.2062E-01 6.4638E-01 7.1140E-01 7.3760E-01 9.2205E-01 9.4449E-01 9.6794E-01 1.0737E+00 1.1438E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11416 res: 6.93E-11 8.15E-11 9.28E-11 4.62E-11 1.11E-10 4.70E-11 1.44E-10 9.43E-11 res: 9.35E-11 8.05E-11 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8865E-02 2.9121E-01 6.4484E-01 6.7446E-01 7.1180E-01 8.8735E-01 9.5023E-01 1.0006E+00 1.0746E+00 1.2595E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11434 res: 7.87E-11 7.30E-11 4.58E-11 2.72E-11 1.18E-10 4.04E-11 1.43E-10 7.47E-11 res: 9.74E-11 1.48E-11 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1132E-01 1.7855E-01 6.2833E-01 6.6011E-01 7.2913E-01 8.4265E-01 9.4908E-01 9.8328E-01 1.1948E+00 1.3064E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11452 res: 7.92E-11 7.58E-11 7.26E-11 5.61E-11 8.11E-11 8.76E-11 9.56E-11 1.13E-10 res: 9.17E-11 9.08E-11 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1813E-02 2.1383E-01 5.9948E-01 6.9331E-01 7.6279E-01 8.1575E-01 9.2405E-01 1.0125E+00 1.1930E+00 1.2524E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11472 res: 7.09E-11 8.57E-11 9.36E-11 7.24E-11 9.50E-11 4.99E-11 1.01E-10 1.18E-10 res: 1.19E-10 9.13E-11 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5220E-03 3.3297E-01 5.9021E-01 7.4324E-01 8.1276E-01 8.1473E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11492 res: 6.42E-11 9.56E-11 9.83E-11 1.07E-10 1.21E-11 4.16E-11 1.09E-10 1.18E-10 res: 1.31E-10 8.65E-11 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1870E-02 4.6695E-01 6.0050E-01 7.9997E-01 8.3148E-01 8.8273E-01 9.0736E-01 9.5091E-01 1.0311E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11512 res: 2.84E-11 1.12E-10 9.49E-11 2.35E-14 2.01E-12 2.48E-10 2.26E-12 8.71E-11 res: 4.07E-11 2.83E-09 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9527E-02 6.0083E-01 6.4174E-01 8.3014E-01 8.4472E-01 8.9653E-01 9.2391E-01 9.4896E-01 9.7376E-01 1.1381E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11532 res: 2.33E-11 1.34E-10 1.34E-10 1.77E-11 2.83E-11 1.53E-11 1.34E-10 1.34E-10 res: 1.30E-15 1.68E-11 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2337E-02 6.2336E-01 6.2336E-01 6.2943E-01 7.1631E-01 7.5052E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2159E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11550 res: 6.81E-11 9.85E-11 1.26E-10 4.17E-11 6.94E-11 9.30E-11 6.32E-11 1.27E-10 res: 1.02E-10 8.46E-11 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5126E-02 4.8953E-01 5.9654E-01 6.2665E-01 6.5318E-01 7.7873E-01 1.0779E+00 1.1156E+00 1.2000E+00 1.2190E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11572 res: 7.41E-11 8.24E-11 4.32E-11 9.48E-11 9.46E-11 1.32E-10 3.99E-11 1.31E-10 res: 6.64E-11 7.08E-11 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2233E-02 3.5735E-01 5.5603E-01 5.8753E-01 6.5610E-01 8.8080E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11594 res: 7.89E-11 7.69E-11 5.21E-11 3.62E-11 1.14E-10 6.09E-11 9.96E-11 5.74E-11 res: 6.47E-11 3.17E-11 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0854E-01 2.3978E-01 5.0300E-01 5.9742E-01 6.6836E-01 9.6641E-01 9.9049E-01 1.0893E+00 1.1593E+00 1.3180E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11612 res: 7.91E-11 7.76E-11 7.03E-11 5.47E-11 1.31E-10 1.05E-10 1.48E-10 1.12E-10 res: 8.60E-11 1.02E-10 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3766E-01 2.0436E-01 4.6938E-01 6.2471E-01 6.9865E-01 9.3355E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1862E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11630 res: 7.63E-11 8.90E-11 7.81E-11 6.04E-11 1.06E-10 1.13E-10 1.15E-10 1.18E-10 res: 1.01E-10 1.02E-10 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5563E-02 3.1410E-01 4.5580E-01 6.6971E-01 7.4566E-01 9.1869E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11650 res: 8.28E-11 9.64E-11 5.73E-11 6.77E-11 6.81E-11 7.21E-14 6.77E-11 9.73E-11 res: 1.40E-10 1.64E-10 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2708E-03 4.2215E-01 4.8029E-01 7.3204E-01 8.0846E-01 9.1103E-01 9.3338E-01 9.6842E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11672 res: 1.06E-10 4.27E-11 1.81E-14 1.18E-10 1.18E-10 3.48E-11 1.75E-13 1.18E-10 res: 1.18E-10 1.17E-09 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0145E-03 5.3024E-01 5.6179E-01 5.6357E-01 5.6357E-01 6.9887E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11688 res: 7.66E-11 1.02E-10 2.73E-11 8.81E-11 6.54E-11 1.04E-10 3.46E-11 1.41E-10 res: 6.03E-11 8.32E-11 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5153E-02 4.3574E-01 4.5347E-01 5.4881E-01 6.0184E-01 7.3555E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11710 res: 8.07E-11 7.47E-11 5.51E-11 3.72E-11 9.06E-11 1.07E-10 7.16E-11 1.43E-10 res: 4.15E-11 8.20E-11 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2441E-01 3.1797E-01 3.9305E-01 5.5183E-01 6.1759E-01 8.4539E-01 1.1060E+00 1.2004E+00 1.3342E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11730 res: 7.74E-11 5.93E-11 8.01E-11 4.55E-11 1.14E-10 1.31E-10 1.05E-10 1.48E-10 res: 9.70E-11 1.90E-10 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0486E-01 2.1819E-01 3.5427E-01 5.7263E-01 6.4339E-01 9.8022E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3140E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11752 res: 5.77E-11 9.12E-11 4.54E-11 5.77E-11 1.28E-10 5.77E-11 4.35E-14 9.24E-11 res: 9.69E-11 5.70E-11 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2526E-01 2.9433E-01 3.5575E-01 6.1270E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11772 res: 1.63E-10 3.24E-11 2.70E-12 7.54E-11 7.54E-11 1.16E-10 4.76E-21 7.58E-11 res: 7.58E-11 3.05E-10 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7796E-02 3.6499E-01 5.2078E-01 5.2797E-01 5.2797E-01 6.6575E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11790 res: 6.43E-11 5.58E-11 4.77E-11 2.77E-11 5.37E-11 1.82E-10 6.35E-11 1.02E-10 res: 3.94E-11 2.13E-10 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5799E-01 2.9956E-01 4.1388E-01 5.2493E-01 5.7632E-01 7.1329E-01 1.2493E+00 1.3282E+00 1.3613E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11808 res: 8.35E-11 3.50E-11 3.84E-11 4.55E-11 9.22E-11 2.19E-10 4.61E-11 1.25E-15 res: 8.18E-11 2.35E-10 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1778E-01 2.7084E-01 3.1072E-01 5.3995E-01 6.0539E-01 8.3489E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11836 res: 7.98E-13 3.35E-12 2.54E-12 1.78E-10 2.54E-11 3.53E-12 1.06E-16 5.53E-15 res: 3.12E-15 6.68E-07 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9207E-01 2.4665E-01 5.0706E-01 5.1591E-01 5.1591E-01 6.5380E-01 1.3244E+00 1.4027E+00 1.4027E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11854 res: 7.51E-11 1.03E-10 7.60E-11 5.28E-11 7.22E-11 7.64E-11 5.28E-11 1.07E-10 res: 1.03E-10 2.64E-08 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8433E-02 5.1192E-01 5.6133E-01 7.2746E-01 7.7262E-01 8.2938E-01 9.7756E-01 1.0295E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11872 res: 6.97E-11 9.04E-11 8.55E-11 6.08E-11 1.08E-10 8.83E-11 8.54E-11 9.28E-11 res: 9.94E-11 6.76E-11 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0163E-03 3.9041E-01 5.2833E-01 6.5188E-01 7.7792E-01 8.9111E-01 9.2760E-01 1.0450E+00 1.1514E+00 1.2124E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11892 res: 7.71E-11 8.21E-11 7.43E-11 6.97E-11 9.82E-11 7.03E-11 1.02E-10 8.31E-11 res: 1.01E-10 8.59E-11 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2009E-02 2.6827E-01 5.2953E-01 5.9353E-01 7.8350E-01 8.5002E-01 1.0129E+00 1.0724E+00 1.1325E+00 1.2678E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11912 res: 9.59E-11 5.80E-11 4.77E-11 7.61E-11 1.15E-10 3.54E-11 1.54E-10 7.42E-11 res: 1.11E-10 6.63E-11 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5390E-01 1.6841E-01 5.4336E-01 5.5996E-01 7.9576E-01 8.2097E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11930 res: 8.42E-11 9.70E-11 8.03E-11 4.03E-11 7.85E-11 9.50E-11 6.20E-11 1.11E-10 res: 1.07E-10 1.00E-10 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9019E-02 4.4765E-01 4.9930E-01 5.4656E-01 7.0513E-01 7.8015E-01 1.0466E+00 1.1917E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11946 res: 7.67E-11 8.93E-11 7.62E-11 5.25E-11 7.90E-11 1.01E-10 6.55E-11 1.18E-10 res: 9.98E-11 7.96E-11 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1695E-02 3.3883E-01 4.6749E-01 4.8957E-01 7.3031E-01 8.6355E-01 9.8263E-01 1.2049E+00 1.2856E+00 1.3036E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11964 res: 8.66E-11 7.33E-11 6.11E-11 5.99E-11 1.06E-10 1.21E-10 1.10E-10 1.07E-10 res: 7.24E-11 7.64E-11 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6338E-01 2.2988E-01 4.2966E-01 4.9560E-01 7.5172E-01 9.3247E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2812E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11980 res: 7.10E-11 8.60E-11 7.71E-11 6.53E-11 1.20E-10 1.03E-10 1.19E-10 9.84E-11 res: 8.57E-11 1.17E-10 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3476E-01 2.6267E-01 4.0479E-01 5.2843E-01 7.8656E-01 9.0728E-01 1.0286E+00 1.1292E+00 1.1970E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 11998 res: 8.37E-11 9.40E-11 5.92E-11 7.72E-11 1.05E-10 7.04E-11 9.11E-11 9.49E-11 res: 9.28E-11 8.94E-11 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8904E-02 3.5818E-01 4.1821E-01 5.8123E-01 8.3475E-01 8.7562E-01 9.2850E-01 1.1283E+00 1.1823E+00 1.3107E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12014 res: 9.70E-11 6.07E-11 7.23E-11 2.76E-11 6.97E-11 7.44E-11 8.15E-11 6.93E-11 res: 7.91E-11 1.59E-10 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1095E-01 3.7671E-01 4.0900E-01 4.6666E-01 6.6534E-01 7.4723E-01 1.1301E+00 1.3154E+00 1.3361E+00 1.4498E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12032 res: 7.88E-11 7.94E-11 5.33E-11 5.93E-11 7.33E-11 1.41E-10 1.08E-10 9.25E-11 res: 9.19E-11 1.53E-10 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8422E-01 3.0886E-01 3.3178E-01 4.5653E-01 7.0648E-01 8.4374E-01 1.0855E+00 1.1985E+00 1.3376E+00 1.4511E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12052 res: 5.04E-11 9.39E-11 4.12E-11 8.32E-11 1.10E-10 1.58E-10 7.18E-11 1.43E-10 res: 7.97E-11 2.19E-10 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1533E-01 2.5640E-01 3.1698E-01 4.8349E-01 7.4142E-01 9.8320E-01 1.0393E+00 1.0768E+00 1.2802E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12074 res: 3.92E-11 3.89E-11 3.38E-11 1.78E-11 3.19E-11 2.39E-10 9.98E-11 3.94E-11 res: 3.68E-13 2.03E-09 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0492E-01 2.5960E-01 3.9607E-01 4.5405E-01 6.5256E-01 7.3636E-01 1.2311E+00 1.2379E+00 1.4072E+00 1.5339E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12094 res: 6.38E-11 8.51E-11 7.18E-11 6.26E-11 6.34E-11 6.30E-11 1.98E-11 1.11E-10 res: 8.13E-11 1.91E-10 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5019E-01 3.1957E-01 3.7484E-01 4.2448E-01 8.3262E-01 8.7683E-01 9.3984E-01 1.1685E+00 1.3155E+00 1.4103E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12114 res: 8.89E-11 6.45E-11 7.67E-11 5.31E-11 1.34E-10 3.49E-11 1.32E-10 6.64E-11 res: 8.20E-11 1.02E-10 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3033E-01 2.4173E-01 3.6512E-01 3.9740E-01 8.6593E-01 8.9340E-01 9.9214E-01 1.0512E+00 1.3483E+00 1.4364E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12136 res: 4.48E-11 7.98E-11 3.70E-11 6.13E-11 3.58E-11 1.24E-10 4.37E-11 1.44E-10 res: 1.97E-13 9.71E-09 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4351E-01 2.9608E-01 3.0668E-01 3.7605E-01 8.2059E-01 8.7593E-01 1.0269E+00 1.0700E+00 1.4156E+00 1.5540E+00 newocc : new Fermi energy is 0.308931 , with nelect= 3.000000 Number of bissection calls = 49 newocc : computed new occupation numbers for occopt= 7 (1) spin up values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 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0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 mkrho : number of one-way 3D ffts skipped in mkrho until now = 4411 mkrho : number of one-way 3D ffts skipped in mkrho until now = 4812 ,Min el dens= 5.4020E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3187E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ,Min el dens= 5.4020E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3187E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ETOT 6 -2.4286477713728 -1.53E-09 6.68E-07 3.22E-08 0.0E+00 0.00E+00 0.000 scprqt: <Vxc>= -3.7865431E-01 hartree nlinear, ilinear 1 1 compute new search direction energy CG update : after 2D interpolation, computation in the next plane scfcge: actual 6-2-off 1.0921E+00 -2.428647771373E+00 1.9360E-08, end=4 scfcge: ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12160 res: 1.78E-14 8.92E-17 8.92E-17 8.92E-17 2.87E-14 2.87E-14 2.87E-14 4.10E-20 res: 1.73E-14 4.72E-14 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1812E-01 7.9955E-01 7.9955E-01 7.9955E-01 8.3374E-01 8.3374E-01 8.3374E-01 9.3535E-01 1.0565E+00 1.0565E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12180 res: 4.92E-13 3.25E-13 2.62E-13 2.62E-13 8.08E-13 2.35E-13 2.35E-13 4.52E-13 res: 4.50E-13 6.13E-13 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0647E-01 6.6233E-01 7.6580E-01 7.6580E-01 8.6666E-01 8.8792E-01 8.8792E-01 1.0133E+00 1.0133E+00 1.0349E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12196 res: 2.86E-12 1.62E-12 3.91E-13 3.91E-13 3.53E-12 4.47E-13 4.47E-13 5.50E-13 res: 5.50E-13 5.58E-12 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5896E-02 5.0848E-01 7.3078E-01 7.3078E-01 8.5545E-01 9.0569E-01 9.0569E-01 9.9596E-01 9.9596E-01 1.0490E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12218 res: 2.59E-12 1.98E-12 4.40E-13 4.40E-13 7.65E-13 7.65E-13 4.44E-12 5.35E-12 res: 6.36E-13 6.36E-13 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5194E-02 3.6770E-01 7.1632E-01 7.1632E-01 8.3900E-01 8.3900E-01 8.4955E-01 9.8190E-01 1.0930E+00 1.0930E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12242 res: 2.60E-12 2.12E-12 4.93E-13 4.93E-13 8.30E-13 8.30E-13 5.14E-12 5.02E-12 res: 6.79E-13 6.79E-13 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5383E-02 2.4288E-01 7.1955E-01 7.1955E-01 7.8288E-01 7.8288E-01 8.6029E-01 9.2676E-01 1.2184E+00 1.2184E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12274 res: 4.28E-12 2.44E-14 7.44E-15 7.44E-15 8.67E-13 8.67E-13 4.27E-12 2.53E-14 res: 8.59E-13 8.59E-13 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2810E-01 1.4182E-01 7.3392E-01 7.3392E-01 7.5050E-01 7.5050E-01 8.8069E-01 8.8923E-01 1.3038E+00 1.3038E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12292 res: 8.79E-13 3.36E-14 3.36E-14 2.18E-13 1.61E-12 1.60E-12 5.42E-14 5.42E-14 res: 2.18E-13 1.77E-15 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0297E-01 7.0667E-01 7.0667E-01 7.2058E-01 8.0490E-01 9.2100E-01 9.5000E-01 9.5000E-01 1.0419E+00 1.0936E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12306 res: 2.84E-12 1.28E-12 2.62E-13 1.39E-12 4.23E-13 1.70E-12 1.22E-12 1.09E-13 res: 3.13E-13 1.05E-10 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9857E-02 5.6433E-01 6.6711E-01 7.2444E-01 8.1129E-01 8.4741E-01 9.6419E-01 9.9568E-01 1.0655E+00 1.1379E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12320 res: 2.81E-12 1.83E-12 4.13E-13 2.24E-12 1.63E-12 1.19E-12 6.67E-13 3.10E-12 res: 4.04E-12 5.91E-13 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5505E-02 4.2062E-01 6.4638E-01 7.1140E-01 7.3760E-01 9.2205E-01 9.4448E-01 9.6794E-01 1.0737E+00 1.1438E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12342 res: 2.79E-12 2.09E-12 5.58E-13 1.74E-12 2.34E-12 8.05E-13 1.13E-12 4.43E-12 res: 9.96E-13 7.00E-13 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8865E-02 2.9121E-01 6.4484E-01 6.7446E-01 7.1180E-01 8.8735E-01 9.5023E-01 1.0006E+00 1.0746E+00 1.2595E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12362 res: 3.05E-12 1.91E-12 1.81E-12 7.20E-13 2.53E-12 7.82E-13 1.98E-12 3.49E-12 res: 1.28E-12 8.16E-13 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1132E-01 1.7855E-01 6.2833E-01 6.6011E-01 7.2913E-01 8.4265E-01 9.4908E-01 9.8328E-01 1.1948E+00 1.3064E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12380 res: 3.02E-12 2.07E-12 1.71E-12 6.91E-13 3.08E-12 6.34E-13 3.30E-12 3.79E-12 res: 6.39E-13 1.80E-12 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1813E-02 2.1383E-01 5.9948E-01 6.9331E-01 7.6279E-01 8.1575E-01 9.2405E-01 1.0125E+00 1.1930E+00 1.2524E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12400 res: 3.11E-12 1.99E-12 1.48E-12 5.77E-13 5.73E-13 3.10E-12 2.79E-12 4.19E-12 res: 6.11E-13 1.36E-12 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5221E-03 3.3297E-01 5.9021E-01 7.4324E-01 8.1276E-01 8.1473E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12416 res: 3.09E-12 1.59E-12 1.46E-12 3.77E-14 5.89E-13 3.05E-12 1.46E-12 6.28E-13 res: 3.91E-12 2.54E-12 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1870E-02 4.6695E-01 6.0050E-01 7.9996E-01 8.3148E-01 8.8273E-01 9.0736E-01 9.5091E-01 1.0311E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12432 res: 1.85E-12 3.55E-13 1.31E-12 1.26E-16 3.30E-13 2.98E-13 3.27E-13 1.09E-13 res: 2.57E-12 5.77E-10 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9526E-02 6.0083E-01 6.4174E-01 8.3014E-01 8.4471E-01 8.9653E-01 9.2392E-01 9.4896E-01 9.7376E-01 1.1381E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12448 res: 1.44E-12 7.31E-16 7.31E-16 2.61E-13 1.78E-12 2.76E-12 2.54E-15 2.54E-15 res: 5.88E-17 2.91E-13 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2337E-02 6.2336E-01 6.2336E-01 6.2943E-01 7.1631E-01 7.5052E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2159E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12464 res: 3.05E-12 1.42E-12 2.04E-13 2.36E-12 1.34E-12 2.72E-12 5.66E-13 3.43E-13 res: 4.80E-13 3.58E-12 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5126E-02 4.8953E-01 5.9654E-01 6.2665E-01 6.5318E-01 7.7874E-01 1.0779E+00 1.1156E+00 1.2000E+00 1.2190E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12484 res: 3.03E-12 1.93E-12 2.28E-12 4.44E-13 2.52E-12 2.01E-12 7.50E-13 3.06E-13 res: 3.08E-12 6.07E-13 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2233E-02 3.5735E-01 5.5603E-01 5.8753E-01 6.5610E-01 8.8080E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12504 res: 3.04E-12 2.10E-12 2.31E-12 6.74E-13 2.84E-12 7.07E-13 2.36E-12 1.39E-12 res: 3.47E-12 6.85E-13 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0854E-01 2.3978E-01 5.0300E-01 5.9742E-01 6.6836E-01 9.6641E-01 9.9049E-01 1.0893E+00 1.1593E+00 1.3180E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12526 res: 3.25E-12 1.87E-12 2.43E-12 7.01E-13 3.29E-12 6.05E-13 2.81E-12 1.20E-12 res: 3.77E-12 5.83E-13 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3766E-01 2.0436E-01 4.6938E-01 6.2471E-01 6.9865E-01 9.3355E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1862E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12546 res: 3.44E-12 1.60E-12 2.27E-12 7.09E-13 3.85E-12 5.52E-13 1.68E-12 5.83E-13 res: 4.94E-12 1.66E-12 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5563E-02 3.1410E-01 4.5580E-01 6.6971E-01 7.4566E-01 9.1869E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12566 res: 3.82E-12 2.30E-13 2.93E-12 6.69E-13 3.60E-12 4.94E-16 6.61E-13 2.32E-13 res: 6.31E-12 1.15E-11 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2708E-03 4.2214E-01 4.8029E-01 7.3204E-01 8.0846E-01 9.1103E-01 9.3338E-01 9.6842E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12582 res: 4.61E-12 2.52E-12 6.10E-17 7.20E-14 7.20E-14 5.97E-12 1.33E-15 7.45E-14 res: 7.45E-14 1.70E-11 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0145E-03 5.3024E-01 5.6179E-01 5.6357E-01 5.6357E-01 6.9887E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12598 res: 3.20E-12 2.36E-12 1.79E-12 1.93E-13 1.88E-12 3.19E-12 5.97E-13 6.88E-13 res: 4.04E-13 3.49E-12 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5153E-02 4.3574E-01 4.5347E-01 5.4881E-01 6.0184E-01 7.3556E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12614 res: 2.91E-12 2.45E-12 2.49E-12 5.04E-13 2.92E-12 2.28E-12 6.69E-13 1.40E-12 res: 5.46E-13 3.76E-12 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2441E-01 3.1797E-01 3.9305E-01 5.5183E-01 6.1759E-01 8.4539E-01 1.1060E+00 1.2004E+00 1.3342E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12632 res: 4.28E-12 6.83E-13 2.86E-12 6.35E-13 3.79E-12 2.24E-12 6.24E-13 5.98E-13 res: 4.93E-13 4.58E-12 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0486E-01 2.1819E-01 3.5427E-01 5.7263E-01 6.4339E-01 9.8022E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3140E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12654 res: 3.80E-12 2.34E-13 3.35E-12 6.88E-13 4.04E-12 6.81E-13 1.62E-17 2.20E-13 res: 3.28E-12 2.96E-12 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2526E-01 2.9433E-01 3.5575E-01 6.1270E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12670 res: 3.09E-12 2.67E-12 3.67E-17 1.65E-13 1.65E-13 6.29E-12 8.94E-25 1.66E-13 res: 1.66E-13 4.44E-12 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7796E-02 3.6499E-01 5.2078E-01 5.2797E-01 5.2797E-01 6.6575E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12690 res: 1.88E-12 3.31E-12 1.79E-12 2.36E-13 2.72E-12 3.43E-12 4.90E-13 4.39E-13 res: 2.94E-13 6.68E-12 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5799E-01 2.9956E-01 4.1388E-01 5.2493E-01 5.7632E-01 7.1329E-01 1.2493E+00 1.3282E+00 1.3613E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12714 res: 1.97E-13 4.57E-12 1.47E-12 5.16E-13 3.87E-12 2.42E-12 5.25E-13 5.49E-17 res: 1.94E-13 4.55E-12 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1778E-01 2.7084E-01 3.1072E-01 5.3995E-01 6.0539E-01 8.3489E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12736 res: 9.80E-15 3.60E-12 2.66E-17 1.34E-12 1.82E-13 3.56E-12 6.01E-18 1.44E-16 res: 1.92E-17 2.57E-07 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9207E-01 2.4665E-01 5.0706E-01 5.1591E-01 5.1591E-01 6.5380E-01 1.3244E+00 1.4027E+00 1.4027E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12752 res: 3.92E-12 2.00E-13 2.41E-12 1.57E-12 1.26E-13 2.69E-12 1.24E-12 1.09E-13 res: 3.68E-12 1.73E-08 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8433E-02 5.1192E-01 5.6133E-01 7.2746E-01 7.7261E-01 8.2938E-01 9.7756E-01 1.0294E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12770 res: 3.28E-12 1.67E-12 1.82E-12 1.75E-12 1.43E-12 2.44E-12 1.11E-12 1.69E-12 res: 3.69E-12 1.44E-12 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0163E-03 3.9041E-01 5.2833E-01 6.5188E-01 7.7792E-01 8.9111E-01 9.2760E-01 1.0450E+00 1.1514E+00 1.2124E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12788 res: 3.12E-12 2.03E-12 2.05E-12 1.70E-12 1.85E-12 1.98E-12 1.01E-12 3.16E-12 res: 2.94E-12 1.38E-12 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2009E-02 2.6827E-01 5.2953E-01 5.9353E-01 7.8350E-01 8.5002E-01 1.0129E+00 1.0724E+00 1.1325E+00 1.2678E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12808 res: 4.60E-12 1.64E-13 2.62E-12 7.57E-13 2.48E-12 1.03E-12 7.76E-13 3.35E-12 res: 1.43E-12 8.41E-13 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5390E-01 1.6841E-01 5.4336E-01 5.5996E-01 7.9576E-01 8.2097E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12824 res: 3.73E-12 1.44E-13 2.94E-12 1.72E-12 1.78E-13 3.39E-12 1.40E-12 5.46E-14 res: 2.75E-12 6.15E-12 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9019E-02 4.4765E-01 4.9930E-01 5.4656E-01 7.0513E-01 7.8015E-01 1.0466E+00 1.1917E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12838 res: 3.16E-12 1.81E-12 2.87E-12 6.61E-13 1.46E-12 2.41E-12 1.39E-12 5.67E-13 res: 3.51E-12 6.59E-13 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1695E-02 3.3883E-01 4.6749E-01 4.8957E-01 7.3031E-01 8.6355E-01 9.8263E-01 1.2049E+00 1.2856E+00 1.3036E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12856 res: 3.19E-12 2.13E-12 2.69E-12 1.60E-12 2.01E-12 1.78E-12 1.42E-12 1.01E-12 res: 2.02E-12 3.13E-12 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6338E-01 2.2988E-01 4.2966E-01 4.9560E-01 7.5172E-01 9.3247E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2812E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12872 res: 3.52E-12 1.59E-12 2.81E-12 1.77E-12 2.57E-12 1.04E-12 1.39E-12 2.15E-12 res: 5.78E-13 3.39E-12 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3476E-01 2.6267E-01 4.0479E-01 5.2843E-01 7.8656E-01 9.0728E-01 1.0286E+00 1.1292E+00 1.1970E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12890 res: 3.88E-12 2.04E-13 2.95E-12 1.83E-12 3.00E-12 1.48E-13 1.64E-12 1.20E-13 res: 4.17E-12 2.13E-12 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8904E-02 3.5818E-01 4.1821E-01 5.8123E-01 8.3475E-01 8.7562E-01 9.2850E-01 1.1283E+00 1.1823E+00 1.3107E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12906 res: 3.31E-12 3.13E-12 1.69E-13 2.80E-12 2.31E-13 3.89E-12 1.12E-12 6.28E-13 res: 1.14E-13 6.56E-12 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1095E-01 3.7671E-01 4.0900E-01 4.6666E-01 6.6534E-01 7.4723E-01 1.1301E+00 1.3154E+00 1.3361E+00 1.4498E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12924 res: 2.24E-12 3.90E-12 1.80E-12 2.09E-12 1.87E-12 2.69E-12 8.88E-13 9.30E-13 res: 6.27E-13 4.97E-12 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8422E-01 3.0886E-01 3.3178E-01 4.5652E-01 7.0648E-01 8.4374E-01 1.0855E+00 1.1985E+00 1.3376E+00 1.4511E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12948 res: 3.89E-12 2.14E-13 3.55E-12 1.94E-12 2.75E-12 2.42E-12 1.53E-13 9.70E-13 res: 8.88E-14 4.01E-12 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1533E-01 2.5639E-01 3.1698E-01 4.8349E-01 7.4142E-01 9.8320E-01 1.0393E+00 1.0768E+00 1.2802E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12970 res: 1.10E-13 4.44E-12 1.50E-13 4.05E-12 1.50E-13 4.34E-12 8.01E-13 1.03E-13 res: 1.30E-16 4.61E-11 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0492E-01 2.5960E-01 3.9607E-01 4.5405E-01 6.5256E-01 7.3636E-01 1.2311E+00 1.2379E+00 1.4072E+00 1.5339E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 12988 res: 3.77E-12 1.38E-13 3.94E-12 1.30E-12 1.70E-13 3.51E-12 1.08E-12 1.28E-12 res: 5.41E-14 6.52E-12 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5019E-01 3.1957E-01 3.7484E-01 4.2448E-01 8.3262E-01 8.7683E-01 9.3984E-01 1.1685E+00 1.3155E+00 1.4103E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13008 res: 4.50E-12 2.57E-13 3.60E-12 7.93E-13 2.73E-12 5.29E-13 2.16E-12 8.08E-13 res: 1.46E-13 3.77E-12 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3033E-01 2.4173E-01 3.6512E-01 3.9740E-01 8.6593E-01 8.9340E-01 9.9214E-01 1.0512E+00 1.3483E+00 1.4364E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13028 res: 1.59E-13 5.79E-12 1.35E-13 3.64E-12 1.36E-13 4.39E-12 1.50E-13 1.32E-12 res: 8.99E-18 1.26E-09 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4351E-01 2.9608E-01 3.0668E-01 3.7605E-01 8.2059E-01 8.7593E-01 1.0269E+00 1.0700E+00 1.4156E+00 1.5540E+00 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13052 res: 1.78E-14 8.92E-17 8.92E-17 8.92E-17 2.87E-14 2.87E-14 2.87E-14 4.10E-20 res: 1.73E-14 4.72E-14 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1812E-01 7.9955E-01 7.9955E-01 7.9955E-01 8.3374E-01 8.3374E-01 8.3374E-01 9.3535E-01 1.0565E+00 1.0565E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13072 res: 4.92E-13 3.25E-13 2.62E-13 2.62E-13 8.08E-13 2.35E-13 2.35E-13 4.52E-13 res: 4.50E-13 6.13E-13 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0647E-01 6.6233E-01 7.6580E-01 7.6580E-01 8.6666E-01 8.8792E-01 8.8792E-01 1.0133E+00 1.0133E+00 1.0349E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13088 res: 2.86E-12 1.62E-12 3.91E-13 3.91E-13 3.53E-12 4.47E-13 4.47E-13 5.50E-13 res: 5.50E-13 5.58E-12 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5896E-02 5.0848E-01 7.3078E-01 7.3078E-01 8.5545E-01 9.0569E-01 9.0569E-01 9.9596E-01 9.9596E-01 1.0490E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13110 res: 2.59E-12 1.98E-12 4.40E-13 4.40E-13 7.65E-13 7.65E-13 4.44E-12 5.35E-12 res: 6.36E-13 6.36E-13 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5194E-02 3.6770E-01 7.1632E-01 7.1632E-01 8.3900E-01 8.3900E-01 8.4955E-01 9.8190E-01 1.0930E+00 1.0930E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13134 res: 2.60E-12 2.12E-12 4.93E-13 4.93E-13 8.30E-13 8.30E-13 5.14E-12 5.02E-12 res: 6.79E-13 6.79E-13 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5383E-02 2.4288E-01 7.1955E-01 7.1955E-01 7.8288E-01 7.8288E-01 8.6029E-01 9.2676E-01 1.2184E+00 1.2184E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13166 res: 4.28E-12 2.44E-14 7.44E-15 7.44E-15 8.67E-13 8.67E-13 4.27E-12 2.53E-14 res: 8.59E-13 8.59E-13 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2810E-01 1.4182E-01 7.3392E-01 7.3392E-01 7.5050E-01 7.5050E-01 8.8069E-01 8.8923E-01 1.3038E+00 1.3038E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13184 res: 8.79E-13 3.36E-14 3.36E-14 2.18E-13 1.61E-12 1.60E-12 5.42E-14 5.42E-14 res: 2.18E-13 1.77E-15 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0297E-01 7.0667E-01 7.0667E-01 7.2058E-01 8.0490E-01 9.2100E-01 9.5000E-01 9.5000E-01 1.0419E+00 1.0936E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13198 res: 2.84E-12 1.28E-12 2.62E-13 1.39E-12 4.23E-13 1.70E-12 1.22E-12 1.09E-13 res: 3.13E-13 1.05E-10 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9857E-02 5.6433E-01 6.6711E-01 7.2444E-01 8.1129E-01 8.4741E-01 9.6419E-01 9.9568E-01 1.0655E+00 1.1379E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13212 res: 2.81E-12 1.83E-12 4.13E-13 2.24E-12 1.63E-12 1.19E-12 6.67E-13 3.10E-12 res: 4.04E-12 5.91E-13 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5505E-02 4.2062E-01 6.4638E-01 7.1140E-01 7.3760E-01 9.2205E-01 9.4448E-01 9.6794E-01 1.0737E+00 1.1438E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13234 res: 2.79E-12 2.09E-12 5.58E-13 1.74E-12 2.34E-12 8.05E-13 1.13E-12 4.43E-12 res: 9.96E-13 7.00E-13 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8865E-02 2.9121E-01 6.4484E-01 6.7446E-01 7.1180E-01 8.8735E-01 9.5023E-01 1.0006E+00 1.0746E+00 1.2595E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13254 res: 3.05E-12 1.91E-12 1.81E-12 7.20E-13 2.53E-12 7.82E-13 1.98E-12 3.49E-12 res: 1.28E-12 8.16E-13 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1132E-01 1.7855E-01 6.2833E-01 6.6011E-01 7.2913E-01 8.4265E-01 9.4908E-01 9.8328E-01 1.1948E+00 1.3064E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13272 res: 3.02E-12 2.07E-12 1.71E-12 6.91E-13 3.08E-12 6.34E-13 3.30E-12 3.79E-12 res: 6.39E-13 1.80E-12 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1813E-02 2.1383E-01 5.9948E-01 6.9331E-01 7.6279E-01 8.1575E-01 9.2405E-01 1.0125E+00 1.1930E+00 1.2524E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13292 res: 3.11E-12 1.99E-12 1.48E-12 5.77E-13 5.73E-13 3.10E-12 2.79E-12 4.19E-12 res: 6.11E-13 1.36E-12 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5221E-03 3.3297E-01 5.9021E-01 7.4324E-01 8.1276E-01 8.1473E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13308 res: 3.09E-12 1.59E-12 1.46E-12 3.77E-14 5.89E-13 3.05E-12 1.46E-12 6.28E-13 res: 3.91E-12 2.54E-12 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1870E-02 4.6695E-01 6.0050E-01 7.9996E-01 8.3148E-01 8.8273E-01 9.0736E-01 9.5091E-01 1.0311E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13324 res: 1.85E-12 3.55E-13 1.31E-12 1.26E-16 3.30E-13 2.98E-13 3.27E-13 1.09E-13 res: 2.57E-12 5.77E-10 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9526E-02 6.0083E-01 6.4174E-01 8.3014E-01 8.4471E-01 8.9653E-01 9.2392E-01 9.4896E-01 9.7376E-01 1.1381E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13340 res: 1.44E-12 7.31E-16 7.31E-16 2.61E-13 1.78E-12 2.76E-12 2.54E-15 2.54E-15 res: 5.88E-17 2.91E-13 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2337E-02 6.2336E-01 6.2336E-01 6.2943E-01 7.1631E-01 7.5052E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2159E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13356 res: 3.05E-12 1.42E-12 2.04E-13 2.36E-12 1.34E-12 2.72E-12 5.66E-13 3.43E-13 res: 4.80E-13 3.58E-12 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5126E-02 4.8953E-01 5.9654E-01 6.2665E-01 6.5318E-01 7.7874E-01 1.0779E+00 1.1156E+00 1.2000E+00 1.2190E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13376 res: 3.03E-12 1.93E-12 2.28E-12 4.44E-13 2.52E-12 2.01E-12 7.50E-13 3.06E-13 res: 3.08E-12 6.07E-13 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2233E-02 3.5735E-01 5.5603E-01 5.8753E-01 6.5610E-01 8.8080E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13396 res: 3.04E-12 2.10E-12 2.31E-12 6.74E-13 2.84E-12 7.07E-13 2.36E-12 1.39E-12 res: 3.47E-12 6.85E-13 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0854E-01 2.3978E-01 5.0300E-01 5.9742E-01 6.6836E-01 9.6641E-01 9.9049E-01 1.0893E+00 1.1593E+00 1.3180E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13418 res: 3.25E-12 1.87E-12 2.43E-12 7.01E-13 3.29E-12 6.05E-13 2.81E-12 1.20E-12 res: 3.77E-12 5.83E-13 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3766E-01 2.0436E-01 4.6938E-01 6.2471E-01 6.9865E-01 9.3355E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1862E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13438 res: 3.44E-12 1.60E-12 2.27E-12 7.09E-13 3.85E-12 5.52E-13 1.68E-12 5.83E-13 res: 4.94E-12 1.66E-12 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5563E-02 3.1410E-01 4.5580E-01 6.6971E-01 7.4566E-01 9.1869E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13458 res: 3.82E-12 2.30E-13 2.93E-12 6.69E-13 3.60E-12 4.94E-16 6.61E-13 2.32E-13 res: 6.31E-12 1.15E-11 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2708E-03 4.2214E-01 4.8029E-01 7.3204E-01 8.0846E-01 9.1103E-01 9.3338E-01 9.6842E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13474 res: 4.61E-12 2.52E-12 6.10E-17 7.20E-14 7.20E-14 5.97E-12 1.33E-15 7.45E-14 res: 7.45E-14 1.70E-11 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0145E-03 5.3024E-01 5.6179E-01 5.6357E-01 5.6357E-01 6.9887E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13490 res: 3.20E-12 2.36E-12 1.79E-12 1.93E-13 1.88E-12 3.19E-12 5.97E-13 6.88E-13 res: 4.04E-13 3.49E-12 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5153E-02 4.3574E-01 4.5347E-01 5.4881E-01 6.0184E-01 7.3556E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13506 res: 2.91E-12 2.45E-12 2.49E-12 5.04E-13 2.92E-12 2.28E-12 6.69E-13 1.40E-12 res: 5.46E-13 3.76E-12 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2441E-01 3.1797E-01 3.9305E-01 5.5183E-01 6.1759E-01 8.4539E-01 1.1060E+00 1.2004E+00 1.3342E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13524 res: 4.28E-12 6.83E-13 2.86E-12 6.35E-13 3.79E-12 2.24E-12 6.24E-13 5.98E-13 res: 4.93E-13 4.58E-12 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0486E-01 2.1819E-01 3.5427E-01 5.7263E-01 6.4339E-01 9.8022E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3140E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13546 res: 3.80E-12 2.34E-13 3.35E-12 6.88E-13 4.04E-12 6.81E-13 1.62E-17 2.20E-13 res: 3.28E-12 2.96E-12 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2526E-01 2.9433E-01 3.5575E-01 6.1270E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13562 res: 3.09E-12 2.67E-12 3.67E-17 1.65E-13 1.65E-13 6.29E-12 8.94E-25 1.66E-13 res: 1.66E-13 4.44E-12 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7796E-02 3.6499E-01 5.2078E-01 5.2797E-01 5.2797E-01 6.6575E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13582 res: 1.88E-12 3.31E-12 1.79E-12 2.36E-13 2.72E-12 3.43E-12 4.90E-13 4.39E-13 res: 2.94E-13 6.68E-12 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5799E-01 2.9956E-01 4.1388E-01 5.2493E-01 5.7632E-01 7.1329E-01 1.2493E+00 1.3282E+00 1.3613E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13606 res: 1.97E-13 4.57E-12 1.47E-12 5.16E-13 3.87E-12 2.42E-12 5.25E-13 5.49E-17 res: 1.94E-13 4.55E-12 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1778E-01 2.7084E-01 3.1072E-01 5.3995E-01 6.0539E-01 8.3489E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13628 res: 9.80E-15 3.60E-12 2.66E-17 1.34E-12 1.82E-13 3.56E-12 6.01E-18 1.44E-16 res: 1.92E-17 2.57E-07 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9207E-01 2.4665E-01 5.0706E-01 5.1591E-01 5.1591E-01 6.5380E-01 1.3244E+00 1.4027E+00 1.4027E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13644 res: 3.92E-12 2.00E-13 2.41E-12 1.57E-12 1.26E-13 2.69E-12 1.24E-12 1.09E-13 res: 3.68E-12 1.73E-08 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8433E-02 5.1192E-01 5.6133E-01 7.2746E-01 7.7261E-01 8.2938E-01 9.7756E-01 1.0294E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13662 res: 3.28E-12 1.67E-12 1.82E-12 1.75E-12 1.43E-12 2.44E-12 1.11E-12 1.69E-12 res: 3.69E-12 1.44E-12 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0163E-03 3.9041E-01 5.2833E-01 6.5188E-01 7.7792E-01 8.9111E-01 9.2760E-01 1.0450E+00 1.1514E+00 1.2124E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13680 res: 3.12E-12 2.03E-12 2.05E-12 1.70E-12 1.85E-12 1.98E-12 1.01E-12 3.16E-12 res: 2.94E-12 1.38E-12 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2009E-02 2.6827E-01 5.2953E-01 5.9353E-01 7.8350E-01 8.5002E-01 1.0129E+00 1.0724E+00 1.1325E+00 1.2678E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13700 res: 4.60E-12 1.64E-13 2.62E-12 7.57E-13 2.48E-12 1.03E-12 7.76E-13 3.35E-12 res: 1.43E-12 8.41E-13 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5390E-01 1.6841E-01 5.4336E-01 5.5996E-01 7.9576E-01 8.2097E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13716 res: 3.73E-12 1.44E-13 2.94E-12 1.72E-12 1.78E-13 3.39E-12 1.40E-12 5.46E-14 res: 2.75E-12 6.15E-12 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9019E-02 4.4765E-01 4.9930E-01 5.4656E-01 7.0513E-01 7.8015E-01 1.0466E+00 1.1917E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13730 res: 3.16E-12 1.81E-12 2.87E-12 6.61E-13 1.46E-12 2.41E-12 1.39E-12 5.67E-13 res: 3.51E-12 6.59E-13 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1695E-02 3.3883E-01 4.6749E-01 4.8957E-01 7.3031E-01 8.6355E-01 9.8263E-01 1.2049E+00 1.2856E+00 1.3036E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13748 res: 3.19E-12 2.13E-12 2.69E-12 1.60E-12 2.01E-12 1.78E-12 1.42E-12 1.01E-12 res: 2.02E-12 3.13E-12 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6338E-01 2.2988E-01 4.2966E-01 4.9560E-01 7.5172E-01 9.3247E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2812E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13764 res: 3.52E-12 1.59E-12 2.81E-12 1.77E-12 2.57E-12 1.04E-12 1.39E-12 2.15E-12 res: 5.78E-13 3.39E-12 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3476E-01 2.6267E-01 4.0479E-01 5.2843E-01 7.8656E-01 9.0728E-01 1.0286E+00 1.1292E+00 1.1970E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13782 res: 3.88E-12 2.04E-13 2.95E-12 1.83E-12 3.00E-12 1.48E-13 1.64E-12 1.20E-13 res: 4.17E-12 2.13E-12 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8904E-02 3.5818E-01 4.1821E-01 5.8123E-01 8.3475E-01 8.7562E-01 9.2850E-01 1.1283E+00 1.1823E+00 1.3107E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13798 res: 3.31E-12 3.13E-12 1.69E-13 2.80E-12 2.31E-13 3.89E-12 1.12E-12 6.28E-13 res: 1.14E-13 6.56E-12 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1095E-01 3.7671E-01 4.0900E-01 4.6666E-01 6.6534E-01 7.4723E-01 1.1301E+00 1.3154E+00 1.3361E+00 1.4498E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13816 res: 2.24E-12 3.90E-12 1.80E-12 2.09E-12 1.87E-12 2.69E-12 8.88E-13 9.30E-13 res: 6.27E-13 4.97E-12 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8422E-01 3.0886E-01 3.3178E-01 4.5652E-01 7.0648E-01 8.4374E-01 1.0855E+00 1.1985E+00 1.3376E+00 1.4511E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13840 res: 3.89E-12 2.14E-13 3.55E-12 1.94E-12 2.75E-12 2.42E-12 1.53E-13 9.70E-13 res: 8.88E-14 4.01E-12 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1533E-01 2.5639E-01 3.1698E-01 4.8349E-01 7.4142E-01 9.8320E-01 1.0393E+00 1.0768E+00 1.2802E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13862 res: 1.10E-13 4.44E-12 1.50E-13 4.05E-12 1.50E-13 4.34E-12 8.01E-13 1.03E-13 res: 1.30E-16 4.61E-11 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0492E-01 2.5960E-01 3.9607E-01 4.5405E-01 6.5256E-01 7.3636E-01 1.2311E+00 1.2379E+00 1.4072E+00 1.5339E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13880 res: 3.77E-12 1.38E-13 3.94E-12 1.30E-12 1.70E-13 3.51E-12 1.08E-12 1.28E-12 res: 5.41E-14 6.52E-12 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5019E-01 3.1957E-01 3.7484E-01 4.2448E-01 8.3262E-01 8.7683E-01 9.3984E-01 1.1685E+00 1.3155E+00 1.4103E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13900 res: 4.50E-12 2.57E-13 3.60E-12 7.93E-13 2.73E-12 5.29E-13 2.16E-12 8.08E-13 res: 1.46E-13 3.77E-12 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3033E-01 2.4173E-01 3.6512E-01 3.9740E-01 8.6593E-01 8.9340E-01 9.9214E-01 1.0512E+00 1.3483E+00 1.4364E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13920 res: 1.59E-13 5.79E-12 1.35E-13 3.64E-12 1.36E-13 4.39E-12 1.50E-13 1.32E-12 res: 8.99E-18 1.26E-09 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4351E-01 2.9608E-01 3.0668E-01 3.7605E-01 8.2059E-01 8.7593E-01 1.0269E+00 1.0700E+00 1.4156E+00 1.5540E+00 newocc : new Fermi energy is 0.308931 , with nelect= 3.000000 Number of bissection calls = 49 newocc : computed new occupation numbers for occopt= 7 (1) spin up values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 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0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 (2) spin down values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.854 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 mkrho : number of one-way 3D ffts skipped in mkrho until now = 5213 mkrho : number of one-way 3D ffts skipped in mkrho until now = 5614 ,Min el dens= 5.4022E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3187E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ,Min el dens= 5.4022E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3187E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ETOT 7 -2.4286477713990 -2.62E-11 2.57E-07 3.29E-10 0.0E+00 0.00E+00 0.000 scprqt: <Vxc>= -3.7865425E-01 hartree nlinear, ilinear 1 0 compute new search direction scfcge: actual 7-3-off 1.0921E+00 -2.428647771399E+00 1.7571E-10, end=2 ITER STEP NUMBER 8 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13944 res: 1.10E-16 3.89E-16 3.89E-16 3.89E-16 4.64E-16 4.64E-16 4.64E-16 1.30E-21 res: 3.89E-18 2.01E-17 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1812E-01 7.9955E-01 7.9955E-01 7.9955E-01 8.3374E-01 8.3374E-01 8.3374E-01 9.3535E-01 1.0565E+00 1.0565E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13956 res: 4.94E-15 7.00E-15 1.28E-14 1.28E-14 5.23E-15 1.51E-14 1.51E-14 8.50E-15 res: 8.35E-15 7.23E-15 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0647E-01 6.6233E-01 7.6580E-01 7.6580E-01 8.6666E-01 8.8792E-01 8.8792E-01 1.0133E+00 1.0133E+00 1.0349E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13974 res: 1.22E-14 1.57E-14 1.46E-14 1.46E-14 3.17E-14 2.33E-14 2.33E-14 1.01E-14 res: 1.01E-14 4.17E-14 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5896E-02 5.0848E-01 7.3078E-01 7.3078E-01 8.5545E-01 9.0569E-01 9.0569E-01 9.9596E-01 9.9596E-01 1.0490E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 13996 res: 1.25E-14 1.74E-14 1.47E-14 1.47E-14 2.48E-14 2.48E-14 3.94E-14 4.50E-14 res: 1.47E-14 1.47E-14 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5194E-02 3.6770E-01 7.1632E-01 7.1632E-01 8.3900E-01 8.3900E-01 8.4955E-01 9.8190E-01 1.0930E+00 1.0930E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14018 res: 1.49E-14 1.71E-14 1.33E-14 1.33E-14 2.14E-14 2.14E-14 4.24E-14 4.41E-14 res: 1.14E-14 1.14E-14 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5383E-02 2.4288E-01 7.1955E-01 7.1955E-01 7.8288E-01 7.8288E-01 8.6029E-01 9.2676E-01 1.2184E+00 1.2184E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14042 res: 1.39E-14 1.55E-14 5.74E-19 5.74E-19 3.96E-15 3.96E-15 1.38E-14 1.54E-14 res: 3.97E-15 3.99E-15 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2810E-01 1.4182E-01 7.3392E-01 7.3392E-01 7.5050E-01 7.5050E-01 8.8069E-01 8.8923E-01 1.3038E+00 1.3038E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14060 res: 5.65E-15 8.67E-15 8.67E-15 2.83E-15 2.07E-14 1.77E-14 8.99E-15 8.99E-15 res: 2.83E-15 1.16E-18 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0297E-01 7.0667E-01 7.0667E-01 7.2058E-01 8.0490E-01 9.2100E-01 9.5000E-01 9.5000E-01 1.0419E+00 1.0936E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14076 res: 1.42E-14 1.65E-14 1.19E-14 1.85E-14 1.92E-14 1.61E-14 2.38E-14 1.50E-14 res: 2.81E-15 9.31E-12 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9857E-02 5.6433E-01 6.6711E-01 7.2444E-01 8.1129E-01 8.4741E-01 9.6419E-01 9.9568E-01 1.0655E+00 1.1379E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14094 res: 1.54E-14 1.76E-14 1.37E-14 2.45E-14 2.89E-14 2.10E-14 2.42E-14 2.96E-14 res: 3.87E-14 1.44E-14 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5505E-02 4.2062E-01 6.4638E-01 7.1140E-01 7.3760E-01 9.2205E-01 9.4448E-01 9.6794E-01 1.0737E+00 1.1438E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14114 res: 1.82E-14 1.74E-14 1.35E-14 2.80E-14 2.45E-14 2.35E-14 2.29E-14 2.40E-14 res: 2.50E-14 1.16E-14 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8865E-02 2.9121E-01 6.4484E-01 6.7446E-01 7.1180E-01 8.8735E-01 9.5023E-01 1.0006E+00 1.0746E+00 1.2595E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14134 res: 1.89E-14 1.64E-14 2.52E-14 1.60E-14 2.33E-14 1.35E-14 2.53E-14 1.80E-14 res: 1.38E-14 4.35E-15 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1132E-01 1.7855E-01 6.2833E-01 6.6011E-01 7.2913E-01 8.4265E-01 9.4908E-01 9.8328E-01 1.1948E+00 1.3064E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14152 res: 2.03E-14 1.65E-14 1.64E-14 2.31E-14 2.64E-14 1.28E-14 3.58E-14 3.01E-14 res: 1.12E-14 1.05E-14 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1813E-02 2.1383E-01 5.9948E-01 6.9331E-01 7.6279E-01 8.1575E-01 9.2405E-01 1.0125E+00 1.1930E+00 1.2524E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14170 res: 2.25E-14 1.80E-14 1.81E-14 2.45E-14 1.04E-14 3.25E-14 3.31E-14 2.95E-14 res: 1.50E-14 2.67E-14 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5222E-03 3.3297E-01 5.9021E-01 7.4324E-01 8.1276E-01 8.1473E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14188 res: 1.86E-14 1.71E-14 1.98E-14 1.41E-14 2.13E-15 3.10E-14 2.58E-14 1.56E-14 res: 2.62E-14 3.19E-14 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1870E-02 4.6695E-01 6.0050E-01 7.9996E-01 8.3148E-01 8.8273E-01 9.0736E-01 9.5091E-01 1.0311E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14208 res: 1.29E-14 9.09E-15 2.11E-14 3.13E-16 2.42E-15 3.40E-15 2.55E-15 2.01E-14 res: 1.05E-14 3.15E-11 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9526E-02 6.0083E-01 6.4174E-01 8.3014E-01 8.4471E-01 8.9653E-01 9.2392E-01 9.4896E-01 9.7376E-01 1.1381E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14222 res: 1.06E-14 1.16E-14 1.16E-14 3.16E-15 2.83E-14 3.89E-14 1.17E-14 1.17E-14 res: 3.02E-18 3.86E-15 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2337E-02 6.2336E-01 6.2336E-01 6.2943E-01 7.1631E-01 7.5052E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2159E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14234 res: 1.71E-14 1.54E-14 1.37E-14 2.58E-14 2.10E-14 2.91E-14 2.17E-14 2.04E-14 res: 1.57E-14 2.29E-14 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5126E-02 4.8953E-01 5.9654E-01 6.2665E-01 6.5318E-01 7.7874E-01 1.0779E+00 1.1156E+00 1.2000E+00 1.2190E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14250 res: 2.03E-14 1.70E-14 2.76E-14 1.36E-14 2.60E-14 2.13E-14 2.06E-14 2.31E-14 res: 1.11E-14 9.98E-15 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2233E-02 3.5735E-01 5.5603E-01 5.8753E-01 6.5610E-01 8.8080E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14272 res: 2.12E-14 1.63E-14 2.69E-14 1.77E-14 2.60E-14 1.30E-14 1.81E-14 3.47E-14 res: 2.01E-14 4.62E-15 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0854E-01 2.3978E-01 5.0300E-01 5.9742E-01 6.6836E-01 9.6641E-01 9.9049E-01 1.0893E+00 1.1593E+00 1.3180E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14294 res: 1.70E-14 1.61E-14 2.39E-14 2.33E-14 2.41E-14 1.37E-14 2.45E-14 1.02E-14 res: 2.32E-14 1.11E-14 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3766E-01 2.0436E-01 4.6938E-01 6.2471E-01 6.9865E-01 9.3355E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1862E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14314 res: 2.58E-14 1.17E-14 2.02E-14 2.49E-14 3.21E-14 1.35E-14 2.08E-14 1.44E-14 res: 3.09E-14 2.17E-14 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5563E-02 3.1410E-01 4.5580E-01 6.6971E-01 7.4566E-01 9.1869E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14334 res: 2.61E-14 1.19E-15 3.06E-14 2.58E-14 3.65E-14 2.49E-18 2.56E-14 8.16E-16 res: 4.92E-14 4.26E-13 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2707E-03 4.2214E-01 4.8029E-01 7.3204E-01 8.0846E-01 9.1103E-01 9.3338E-01 9.6842E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14350 res: 1.93E-14 2.85E-14 1.05E-16 1.61E-14 1.61E-14 5.10E-14 1.07E-18 1.64E-14 res: 1.64E-14 5.30E-12 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0146E-03 5.3024E-01 5.6179E-01 5.6357E-01 5.6357E-01 6.9887E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14364 res: 1.96E-14 1.30E-14 2.70E-14 1.30E-14 1.92E-14 3.14E-14 1.75E-14 2.08E-14 res: 1.30E-14 1.24E-14 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5154E-02 4.3574E-01 4.5347E-01 5.4881E-01 6.0184E-01 7.3556E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14380 res: 1.97E-14 1.56E-14 2.85E-14 1.52E-14 2.49E-14 2.12E-14 1.19E-14 2.31E-14 res: 3.02E-15 1.79E-14 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2441E-01 3.1797E-01 3.9305E-01 5.5183E-01 6.1759E-01 8.4539E-01 1.1060E+00 1.2004E+00 1.3342E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14398 res: 1.94E-14 1.77E-14 3.30E-14 2.01E-14 3.40E-14 1.52E-14 1.35E-14 1.03E-14 res: 8.36E-15 4.00E-14 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0486E-01 2.1819E-01 3.5427E-01 5.7263E-01 6.4339E-01 9.8022E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3140E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14418 res: 3.26E-14 8.56E-16 4.19E-14 2.38E-14 3.73E-14 2.36E-14 4.02E-18 6.34E-16 res: 1.36E-14 4.78E-14 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2526E-01 2.9433E-01 3.5575E-01 6.1270E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14438 res: 1.50E-14 2.72E-14 1.05E-16 1.43E-14 1.43E-14 6.09E-14 5.23E-27 1.34E-14 res: 1.34E-14 2.61E-14 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7796E-02 3.6499E-01 5.2078E-01 5.2797E-01 5.2797E-01 6.6575E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14452 res: 1.25E-14 2.98E-14 3.07E-14 8.83E-15 3.28E-14 3.04E-14 8.11E-15 7.97E-15 res: 3.92E-16 6.65E-14 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5799E-01 2.9956E-01 4.1388E-01 5.2493E-01 5.7632E-01 7.1329E-01 1.2493E+00 1.3282E+00 1.3613E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14478 res: 7.01E-16 3.35E-14 4.36E-14 1.80E-14 4.19E-14 2.13E-14 1.74E-14 1.87E-17 res: 7.13E-16 6.15E-14 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1778E-01 2.7084E-01 3.1072E-01 5.3995E-01 6.0539E-01 8.3489E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14506 res: 2.40E-16 4.04E-14 1.09E-16 5.28E-14 7.57E-15 4.17E-14 3.02E-19 2.07E-18 res: 3.69E-21 1.80E-07 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9207E-01 2.4665E-01 5.0706E-01 5.1591E-01 5.1591E-01 6.5380E-01 1.3244E+00 1.4027E+00 1.4027E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14524 res: 2.17E-14 1.94E-15 3.02E-14 3.09E-14 7.19E-15 3.14E-14 3.61E-14 8.38E-15 res: 2.85E-14 1.80E-09 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8433E-02 5.1192E-01 5.6133E-01 7.2746E-01 7.7261E-01 8.2938E-01 9.7756E-01 1.0294E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14542 res: 2.41E-14 1.58E-14 1.94E-14 2.98E-14 1.86E-14 2.50E-14 2.84E-14 2.72E-14 res: 2.57E-14 2.91E-14 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0164E-03 3.9041E-01 5.2833E-01 6.5188E-01 7.7792E-01 8.9111E-01 9.2760E-01 1.0450E+00 1.1514E+00 1.2124E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14558 res: 2.21E-14 1.59E-14 1.73E-14 2.83E-14 1.95E-14 2.59E-14 1.82E-14 3.11E-14 res: 2.51E-14 9.73E-15 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2009E-02 2.6827E-01 5.2953E-01 5.9353E-01 7.8350E-01 8.5002E-01 1.0129E+00 1.0724E+00 1.1325E+00 1.2678E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14576 res: 1.78E-14 1.84E-14 1.73E-14 2.70E-14 1.49E-14 2.46E-14 1.61E-14 1.16E-14 res: 8.68E-15 2.25E-14 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5390E-01 1.6841E-01 5.4336E-01 5.5996E-01 7.9576E-01 8.2097E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14590 res: 2.35E-14 3.04E-15 2.48E-14 3.17E-14 8.61E-15 3.47E-14 3.12E-14 1.17E-14 res: 2.83E-14 2.39E-14 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9019E-02 4.4765E-01 4.9930E-01 5.4656E-01 7.0513E-01 7.8015E-01 1.0466E+00 1.1917E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14606 res: 2.14E-14 1.36E-14 1.59E-14 2.28E-14 1.78E-14 2.27E-14 2.39E-14 1.74E-14 res: 1.70E-14 6.61E-15 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1695E-02 3.3883E-01 4.6749E-01 4.8957E-01 7.3031E-01 8.6355E-01 9.8263E-01 1.2049E+00 1.2856E+00 1.3036E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14622 res: 2.04E-14 1.90E-14 2.60E-14 2.82E-14 2.04E-14 2.08E-14 1.71E-14 1.53E-14 res: 2.97E-14 1.81E-14 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6338E-01 2.2988E-01 4.2966E-01 4.9560E-01 7.5172E-01 9.3247E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2812E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14636 res: 2.29E-14 1.16E-14 2.74E-14 2.78E-14 2.27E-14 1.80E-14 1.84E-14 1.35E-14 res: 1.76E-14 2.34E-14 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3476E-01 2.6267E-01 4.0479E-01 5.2843E-01 7.8656E-01 9.0728E-01 1.0286E+00 1.1292E+00 1.1970E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14652 res: 2.74E-14 1.34E-15 2.63E-14 2.82E-14 2.71E-14 7.61E-15 3.23E-14 8.31E-15 res: 3.14E-14 1.13E-14 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8904E-02 3.5818E-01 4.1821E-01 5.8123E-01 8.3475E-01 8.7562E-01 9.2850E-01 1.1283E+00 1.1823E+00 1.3107E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14666 res: 1.75E-14 2.54E-14 4.38E-15 3.16E-14 7.72E-15 3.61E-14 1.60E-14 5.25E-15 res: 1.21E-14 2.43E-14 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1095E-01 3.7671E-01 4.0900E-01 4.6666E-01 6.6534E-01 7.4723E-01 1.1301E+00 1.3154E+00 1.3361E+00 1.4498E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14684 res: 1.29E-14 1.87E-14 3.36E-14 3.00E-14 2.00E-14 2.28E-14 1.53E-14 1.43E-14 res: 1.39E-14 3.45E-14 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8422E-01 3.0886E-01 3.3178E-01 4.5653E-01 7.0648E-01 8.4374E-01 1.0855E+00 1.1985E+00 1.3376E+00 1.4511E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14702 res: 3.27E-14 9.84E-16 4.56E-14 2.98E-14 3.25E-14 1.44E-14 5.16E-15 3.02E-14 res: 5.69E-15 5.04E-14 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1533E-01 2.5639E-01 3.1698E-01 4.8349E-01 7.4142E-01 9.8320E-01 1.0393E+00 1.0768E+00 1.2802E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14722 res: 3.90E-16 4.23E-14 3.96E-16 6.63E-14 5.67E-17 3.77E-14 2.21E-14 1.52E-16 res: 7.16E-18 1.84E-11 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0492E-01 2.5960E-01 3.9607E-01 4.5405E-01 6.5256E-01 7.3636E-01 1.2311E+00 1.2379E+00 1.4072E+00 1.5339E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14742 res: 2.63E-14 2.28E-15 2.87E-14 3.08E-14 6.37E-15 2.72E-14 2.73E-14 1.39E-14 res: 8.22E-15 6.05E-14 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5019E-01 3.1957E-01 3.7484E-01 4.2448E-01 8.3262E-01 8.7683E-01 9.3984E-01 1.1685E+00 1.3155E+00 1.4103E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14762 res: 1.86E-14 1.23E-14 1.72E-14 3.29E-14 1.79E-14 1.50E-14 1.08E-14 2.92E-14 res: 1.19E-14 1.61E-14 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3033E-01 2.4173E-01 3.6512E-01 3.9740E-01 8.6593E-01 8.9340E-01 9.9214E-01 1.0512E+00 1.3483E+00 1.4364E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14786 res: 3.39E-16 3.32E-14 4.96E-16 5.71E-14 1.42E-16 3.46E-14 1.12E-16 3.40E-14 res: 4.16E-18 1.47E-10 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4351E-01 2.9608E-01 3.0668E-01 3.7605E-01 8.2059E-01 8.7593E-01 1.0269E+00 1.0700E+00 1.4156E+00 1.5540E+00 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14810 res: 1.10E-16 3.89E-16 3.89E-16 3.89E-16 4.64E-16 4.64E-16 4.64E-16 1.30E-21 res: 3.89E-18 2.01E-17 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1812E-01 7.9955E-01 7.9955E-01 7.9955E-01 8.3374E-01 8.3374E-01 8.3374E-01 9.3535E-01 1.0565E+00 1.0565E+00 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14822 res: 4.94E-15 7.00E-15 1.28E-14 1.28E-14 5.23E-15 1.51E-14 1.51E-14 8.50E-15 res: 8.35E-15 7.23E-15 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0647E-01 6.6233E-01 7.6580E-01 7.6580E-01 8.6666E-01 8.8792E-01 8.8792E-01 1.0133E+00 1.0133E+00 1.0349E+00 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14840 res: 1.22E-14 1.57E-14 1.46E-14 1.46E-14 3.17E-14 2.33E-14 2.33E-14 1.01E-14 res: 1.01E-14 4.17E-14 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.5896E-02 5.0848E-01 7.3078E-01 7.3078E-01 8.5545E-01 9.0569E-01 9.0569E-01 9.9596E-01 9.9596E-01 1.0490E+00 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14862 res: 1.25E-14 1.74E-14 1.47E-14 1.47E-14 2.48E-14 2.48E-14 3.94E-14 4.50E-14 res: 1.47E-14 1.47E-14 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5194E-02 3.6770E-01 7.1632E-01 7.1632E-01 8.3900E-01 8.3900E-01 8.4955E-01 9.8190E-01 1.0930E+00 1.0930E+00 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14884 res: 1.49E-14 1.71E-14 1.33E-14 1.33E-14 2.14E-14 2.14E-14 4.24E-14 4.41E-14 res: 1.14E-14 1.14E-14 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 4.5383E-02 2.4288E-01 7.1955E-01 7.1955E-01 7.8288E-01 7.8288E-01 8.6029E-01 9.2676E-01 1.2184E+00 1.2184E+00 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14908 res: 1.39E-14 1.55E-14 5.74E-19 5.74E-19 3.96E-15 3.96E-15 1.38E-14 1.54E-14 res: 3.97E-15 3.99E-15 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2810E-01 1.4182E-01 7.3392E-01 7.3392E-01 7.5050E-01 7.5050E-01 8.8069E-01 8.8923E-01 1.3038E+00 1.3038E+00 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14926 res: 5.65E-15 8.67E-15 8.67E-15 2.83E-15 2.07E-14 1.77E-14 8.99E-15 8.99E-15 res: 2.83E-15 1.16E-18 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0297E-01 7.0667E-01 7.0667E-01 7.2058E-01 8.0490E-01 9.2100E-01 9.5000E-01 9.5000E-01 1.0419E+00 1.0936E+00 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14942 res: 1.42E-14 1.65E-14 1.19E-14 1.85E-14 1.92E-14 1.61E-14 2.38E-14 1.50E-14 res: 2.81E-15 9.31E-12 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -7.9857E-02 5.6433E-01 6.6711E-01 7.2444E-01 8.1129E-01 8.4741E-01 9.6419E-01 9.9568E-01 1.0655E+00 1.1379E+00 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14960 res: 1.54E-14 1.76E-14 1.37E-14 2.45E-14 2.89E-14 2.10E-14 2.42E-14 2.96E-14 res: 3.87E-14 1.44E-14 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5505E-02 4.2062E-01 6.4638E-01 7.1140E-01 7.3760E-01 9.2205E-01 9.4448E-01 9.6794E-01 1.0737E+00 1.1438E+00 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 14980 res: 1.82E-14 1.74E-14 1.35E-14 2.80E-14 2.45E-14 2.35E-14 2.29E-14 2.40E-14 res: 2.50E-14 1.16E-14 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.8865E-02 2.9121E-01 6.4484E-01 6.7446E-01 7.1180E-01 8.8735E-01 9.5023E-01 1.0006E+00 1.0746E+00 1.2595E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15000 res: 1.89E-14 1.64E-14 2.52E-14 1.60E-14 2.33E-14 1.35E-14 2.53E-14 1.80E-14 res: 1.38E-14 4.35E-15 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1132E-01 1.7855E-01 6.2833E-01 6.6011E-01 7.2913E-01 8.4265E-01 9.4908E-01 9.8328E-01 1.1948E+00 1.3064E+00 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15018 res: 2.03E-14 1.65E-14 1.64E-14 2.31E-14 2.64E-14 1.28E-14 3.58E-14 3.01E-14 res: 1.12E-14 1.05E-14 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1813E-02 2.1383E-01 5.9948E-01 6.9331E-01 7.6279E-01 8.1575E-01 9.2405E-01 1.0125E+00 1.1930E+00 1.2524E+00 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15036 res: 2.25E-14 1.80E-14 1.81E-14 2.45E-14 1.04E-14 3.25E-14 3.31E-14 2.95E-14 res: 1.50E-14 2.67E-14 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5222E-03 3.3297E-01 5.9021E-01 7.4324E-01 8.1276E-01 8.1473E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15054 res: 1.86E-14 1.71E-14 1.98E-14 1.41E-14 2.13E-15 3.10E-14 2.58E-14 1.56E-14 res: 2.62E-14 3.19E-14 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1870E-02 4.6695E-01 6.0050E-01 7.9996E-01 8.3148E-01 8.8273E-01 9.0736E-01 9.5091E-01 1.0311E+00 1.1459E+00 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15074 res: 1.29E-14 9.09E-15 2.11E-14 3.13E-16 2.42E-15 3.40E-15 2.55E-15 2.01E-14 res: 1.05E-14 3.15E-11 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.9526E-02 6.0083E-01 6.4174E-01 8.3014E-01 8.4471E-01 8.9653E-01 9.2392E-01 9.4896E-01 9.7376E-01 1.1381E+00 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15088 res: 1.06E-14 1.16E-14 1.16E-14 3.16E-15 2.83E-14 3.89E-14 1.17E-14 1.17E-14 res: 3.02E-18 3.86E-15 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.2337E-02 6.2336E-01 6.2336E-01 6.2943E-01 7.1631E-01 7.5052E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2159E+00 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15100 res: 1.71E-14 1.54E-14 1.37E-14 2.58E-14 2.10E-14 2.91E-14 2.17E-14 2.04E-14 res: 1.57E-14 2.29E-14 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -2.5126E-02 4.8953E-01 5.9654E-01 6.2665E-01 6.5318E-01 7.7874E-01 1.0779E+00 1.1156E+00 1.2000E+00 1.2190E+00 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15116 res: 2.03E-14 1.70E-14 2.76E-14 1.36E-14 2.60E-14 2.13E-14 2.06E-14 2.31E-14 res: 1.11E-14 9.98E-15 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 3.2233E-02 3.5735E-01 5.5603E-01 5.8753E-01 6.5610E-01 8.8080E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15138 res: 2.12E-14 1.63E-14 2.69E-14 1.77E-14 2.60E-14 1.30E-14 1.81E-14 3.47E-14 res: 2.01E-14 4.62E-15 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.0854E-01 2.3978E-01 5.0300E-01 5.9742E-01 6.6836E-01 9.6641E-01 9.9049E-01 1.0893E+00 1.1593E+00 1.3180E+00 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15160 res: 1.70E-14 1.61E-14 2.39E-14 2.33E-14 2.41E-14 1.37E-14 2.45E-14 1.02E-14 res: 2.32E-14 1.11E-14 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3766E-01 2.0436E-01 4.6938E-01 6.2471E-01 6.9865E-01 9.3355E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1862E+00 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15180 res: 2.58E-14 1.17E-14 2.02E-14 2.49E-14 3.21E-14 1.35E-14 2.08E-14 1.44E-14 res: 3.09E-14 2.17E-14 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5563E-02 3.1410E-01 4.5580E-01 6.6971E-01 7.4566E-01 9.1869E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15200 res: 2.61E-14 1.19E-15 3.06E-14 2.58E-14 3.65E-14 2.49E-18 2.56E-14 8.16E-16 res: 4.92E-14 4.26E-13 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -8.2707E-03 4.2214E-01 4.8029E-01 7.3204E-01 8.0846E-01 9.1103E-01 9.3338E-01 9.6842E-01 1.0679E+00 1.2769E+00 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15216 res: 1.93E-14 2.85E-14 1.05E-16 1.61E-14 1.61E-14 5.10E-14 1.07E-18 1.64E-14 res: 1.64E-14 5.30E-12 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0146E-03 5.3024E-01 5.6179E-01 5.6357E-01 5.6357E-01 6.9887E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15230 res: 1.96E-14 1.30E-14 2.70E-14 1.30E-14 1.92E-14 3.14E-14 1.75E-14 2.08E-14 res: 1.30E-14 1.24E-14 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.5154E-02 4.3574E-01 4.5347E-01 5.4881E-01 6.0184E-01 7.3556E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15246 res: 1.97E-14 1.56E-14 2.85E-14 1.52E-14 2.49E-14 2.12E-14 1.19E-14 2.31E-14 res: 3.02E-15 1.79E-14 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2441E-01 3.1797E-01 3.9305E-01 5.5183E-01 6.1759E-01 8.4539E-01 1.1060E+00 1.2004E+00 1.3342E+00 1.3504E+00 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15264 res: 1.94E-14 1.77E-14 3.30E-14 2.01E-14 3.40E-14 1.52E-14 1.35E-14 1.03E-14 res: 8.36E-15 4.00E-14 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0486E-01 2.1819E-01 3.5427E-01 5.7263E-01 6.4339E-01 9.8022E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3140E+00 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15284 res: 3.26E-14 8.56E-16 4.19E-14 2.38E-14 3.73E-14 2.36E-14 4.02E-18 6.34E-16 res: 1.36E-14 4.78E-14 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.2526E-01 2.9433E-01 3.5575E-01 6.1270E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15304 res: 1.50E-14 2.72E-14 1.05E-16 1.43E-14 1.43E-14 6.09E-14 5.23E-27 1.34E-14 res: 1.34E-14 2.61E-14 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 9.7796E-02 3.6499E-01 5.2078E-01 5.2797E-01 5.2797E-01 6.6575E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15318 res: 1.25E-14 2.98E-14 3.07E-14 8.83E-15 3.28E-14 3.04E-14 8.11E-15 7.97E-15 res: 3.92E-16 6.65E-14 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5799E-01 2.9956E-01 4.1388E-01 5.2493E-01 5.7632E-01 7.1329E-01 1.2493E+00 1.3282E+00 1.3613E+00 1.4994E+00 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15344 res: 7.01E-16 3.35E-14 4.36E-14 1.80E-14 4.19E-14 2.13E-14 1.74E-14 1.87E-17 res: 7.13E-16 6.15E-14 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1778E-01 2.7084E-01 3.1072E-01 5.3995E-01 6.0539E-01 8.3489E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15372 res: 2.40E-16 4.04E-14 1.09E-16 5.28E-14 7.57E-15 4.17E-14 3.02E-19 2.07E-18 res: 3.69E-21 1.80E-07 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9207E-01 2.4665E-01 5.0706E-01 5.1591E-01 5.1591E-01 6.5380E-01 1.3244E+00 1.4027E+00 1.4027E+00 1.5496E+00 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15390 res: 2.17E-14 1.94E-15 3.02E-14 3.09E-14 7.19E-15 3.14E-14 3.61E-14 8.38E-15 res: 2.85E-14 1.80E-09 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.8433E-02 5.1192E-01 5.6133E-01 7.2746E-01 7.7261E-01 8.2938E-01 9.7756E-01 1.0294E+00 1.0858E+00 1.2394E+00 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15408 res: 2.41E-14 1.58E-14 1.94E-14 2.98E-14 1.86E-14 2.50E-14 2.84E-14 2.72E-14 res: 2.57E-14 2.91E-14 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0164E-03 3.9041E-01 5.2833E-01 6.5188E-01 7.7792E-01 8.9111E-01 9.2760E-01 1.0450E+00 1.1514E+00 1.2124E+00 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15424 res: 2.21E-14 1.59E-14 1.73E-14 2.83E-14 1.95E-14 2.59E-14 1.82E-14 3.11E-14 res: 2.51E-14 9.73E-15 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 7.2009E-02 2.6827E-01 5.2953E-01 5.9353E-01 7.8350E-01 8.5002E-01 1.0129E+00 1.0724E+00 1.1325E+00 1.2678E+00 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15442 res: 1.78E-14 1.84E-14 1.73E-14 2.70E-14 1.49E-14 2.46E-14 1.61E-14 1.16E-14 res: 8.68E-15 2.25E-14 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5390E-01 1.6841E-01 5.4336E-01 5.5996E-01 7.9576E-01 8.2097E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15456 res: 2.35E-14 3.04E-15 2.48E-14 3.17E-14 8.61E-15 3.47E-14 3.12E-14 1.17E-14 res: 2.83E-14 2.39E-14 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.9019E-02 4.4765E-01 4.9930E-01 5.4656E-01 7.0513E-01 7.8015E-01 1.0466E+00 1.1917E+00 1.2495E+00 1.3156E+00 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15472 res: 2.14E-14 1.36E-14 1.59E-14 2.28E-14 1.78E-14 2.27E-14 2.39E-14 1.74E-14 res: 1.70E-14 6.61E-15 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 8.1695E-02 3.3883E-01 4.6749E-01 4.8957E-01 7.3031E-01 8.6355E-01 9.8263E-01 1.2049E+00 1.2856E+00 1.3036E+00 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15488 res: 2.04E-14 1.90E-14 2.60E-14 2.82E-14 2.04E-14 2.08E-14 1.71E-14 1.53E-14 res: 2.97E-14 1.81E-14 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.6338E-01 2.2988E-01 4.2966E-01 4.9560E-01 7.5172E-01 9.3247E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2812E+00 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15502 res: 2.29E-14 1.16E-14 2.74E-14 2.78E-14 2.27E-14 1.80E-14 1.84E-14 1.35E-14 res: 1.76E-14 2.34E-14 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.3476E-01 2.6267E-01 4.0479E-01 5.2843E-01 7.8656E-01 9.0728E-01 1.0286E+00 1.1292E+00 1.1970E+00 1.2854E+00 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15518 res: 2.74E-14 1.34E-15 2.63E-14 2.82E-14 2.71E-14 7.61E-15 3.23E-14 8.31E-15 res: 3.14E-14 1.13E-14 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 5.8904E-02 3.5818E-01 4.1821E-01 5.8123E-01 8.3475E-01 8.7562E-01 9.2850E-01 1.1283E+00 1.1823E+00 1.3107E+00 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15532 res: 1.75E-14 2.54E-14 4.38E-15 3.16E-14 7.72E-15 3.61E-14 1.60E-14 5.25E-15 res: 1.21E-14 2.43E-14 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.1095E-01 3.7671E-01 4.0900E-01 4.6666E-01 6.6534E-01 7.4723E-01 1.1301E+00 1.3154E+00 1.3361E+00 1.4498E+00 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15550 res: 1.29E-14 1.87E-14 3.36E-14 3.00E-14 2.00E-14 2.28E-14 1.53E-14 1.43E-14 res: 1.39E-14 3.45E-14 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.8422E-01 3.0886E-01 3.3178E-01 4.5653E-01 7.0648E-01 8.4374E-01 1.0855E+00 1.1985E+00 1.3376E+00 1.4511E+00 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15568 res: 3.27E-14 9.84E-16 4.56E-14 2.98E-14 3.25E-14 1.44E-14 5.16E-15 3.02E-14 res: 5.69E-15 5.04E-14 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.1533E-01 2.5639E-01 3.1698E-01 4.8349E-01 7.4142E-01 9.8320E-01 1.0393E+00 1.0768E+00 1.2802E+00 1.3739E+00 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15588 res: 3.90E-16 4.23E-14 3.96E-16 6.63E-14 5.67E-17 3.77E-14 2.21E-14 1.52E-16 res: 7.16E-18 1.84E-11 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.0492E-01 2.5960E-01 3.9607E-01 4.5405E-01 6.5256E-01 7.3636E-01 1.2311E+00 1.2379E+00 1.4072E+00 1.5339E+00 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15608 res: 2.63E-14 2.28E-15 2.87E-14 3.08E-14 6.37E-15 2.72E-14 2.73E-14 1.39E-14 res: 8.22E-15 6.05E-14 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 1.5019E-01 3.1957E-01 3.7484E-01 4.2448E-01 8.3262E-01 8.7683E-01 9.3984E-01 1.1685E+00 1.3155E+00 1.4103E+00 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15628 res: 1.86E-14 1.23E-14 1.72E-14 3.29E-14 1.79E-14 1.50E-14 1.08E-14 2.92E-14 res: 1.19E-14 1.61E-14 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.3033E-01 2.4173E-01 3.6512E-01 3.9740E-01 8.6593E-01 8.9340E-01 9.9214E-01 1.0512E+00 1.3483E+00 1.4364E+00 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15652 res: 3.39E-16 3.32E-14 4.96E-16 5.71E-14 1.42E-16 3.46E-14 1.12E-16 3.40E-14 res: 4.16E-18 1.47E-10 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations 2.4351E-01 2.9608E-01 3.0668E-01 3.7605E-01 8.2059E-01 8.7593E-01 1.0269E+00 1.0700E+00 1.4156E+00 1.5540E+00 newocc : new Fermi energy is 0.308931 , with nelect= 3.000000 Number of bissection calls = 49 newocc : computed new occupation numbers for occopt= 7 (1) spin up values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 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0.000 1.000 0.854 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 (2) spin down values 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 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0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.854 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 mkrho : number of one-way 3D ffts skipped in mkrho until now = 6015 mkrho : number of one-way 3D ffts skipped in mkrho until now = 6416 ,Min el dens= 5.4022E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3187E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ,Min el dens= 5.4022E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 ,Max el dens= 3.3187E-02 el/bohr^3 at reduced coord. 0.0000 0.4000 0.6000 ,Min spin pol zeta= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ,Max spin pol zeta= 0.0000E+00 at reduced coord. 0.9000 0.9000 0.9000 ETOT 8 -2.4286477713991 -6.26E-14 1.80E-07 6.27E-10 0.0E+00 0.00E+00 0.000 scprqt: <Vxc>= -3.7865424E-01 hartree At SCF step 8, etot is converged : for the second time, diff in etot= 6.262E-14 < toldfe= 1.000E-10 **** In forstrnps for isppol= 1 **** In forstrnps for isppol= 2 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.78304675E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.78304675E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.78304675E-05 sigma(2 1)= 0.00000000E+00 ioarr: writing density data ioarr: file name is io_files/al_ecut4_kpt3x10_out_DS1_DEN ioarr: data written to disk file io_files/al_ecut4_kpt3x10_out_DS1_DEN ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file io_files/al_ecut4_kpt3x10_out_DS1_WFK Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.78304675E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.78304675E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.78304675E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.7014E+00 GPa] - sigma(1 1)= 1.70143087E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.70143087E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.70143087E+00 sigma(2 1)= 0.00000000E+00 gstate : exiting ================================================================================ == DATASET 2 ================================================================== dtsetcopy : copying area algalch the actual size ( 1 ) of the index ( 1 ) differs from its standard size ( 0 ) dtsetcopy : this could be a bug dtsetcopy : copying area kberry the actual size ( 20 ) of the index ( 2 ) differs from its standard size ( 1 ) dtsetcopy : this could be a bug dtsetcopy : copying area nband the actual size ( 94 ) of the index ( 1 ) differs from its standard size ( 2 ) dtsetcopy : this could be a bug dtsetcopy : copying area mixalch the actual size ( 1 ) of the index ( 1 ) differs from its standard size ( 0 ) dtsetcopy : this could be a bug dtsetcopy : copying area mixalch the actual size ( 1 ) of the index ( 2 ) differs from its standard size ( 0 ) dtsetcopy : this could be a bug dtsetcopy : copying area shiftk the actual size ( 8 ) of the index ( 2 ) differs from its standard size ( 1 ) dtsetcopy : this could be a bug mkfilename : getden/=0, take file _DEN from output of DATASET 1. getdim_nloc : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. Unit cell volume ucvol= 1.0546875E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524 newkpt: spin channel isppol2 = 1 wfconv: 10 bands initialized randomly with npw= 51, for ikpt= 1 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 2 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 3 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 4 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 5 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 6 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 7 wfconv: 10 bands initialized randomly with npw= 46, for ikpt= 8 wfconv: 10 bands initialized randomly with npw= 44, for ikpt= 9 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 10 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 11 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 12 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 13 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 14 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 15 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 16 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 17 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 18 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 19 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 20 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 21 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 22 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 23 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 24 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 25 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 26 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 27 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 28 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 29 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 30 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 31 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 32 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 33 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 34 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 35 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 36 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 37 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 38 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 39 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 40 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 41 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 42 wfconv: 10 bands initialized randomly with npw= 35, for ikpt= 43 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 44 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 45 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 46 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 47 newkpt: spin channel isppol2 = 2 wfconv: 10 bands initialized randomly with npw= 51, for ikpt= 1 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 2 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 3 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 4 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 5 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 6 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 7 wfconv: 10 bands initialized randomly with npw= 46, for ikpt= 8 wfconv: 10 bands initialized randomly with npw= 44, for ikpt= 9 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 10 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 11 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 12 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 13 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 14 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 15 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 16 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 17 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 18 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 19 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 20 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 21 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 22 wfconv: 10 bands initialized randomly with npw= 43, for ikpt= 23 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 24 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 25 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 26 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 27 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 28 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 29 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 30 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 31 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 32 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 33 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 34 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 35 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 36 wfconv: 10 bands initialized randomly with npw= 42, for ikpt= 37 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 38 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 39 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 40 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 41 wfconv: 10 bands initialized randomly with npw= 39, for ikpt= 42 wfconv: 10 bands initialized randomly with npw= 35, for ikpt= 43 wfconv: 10 bands initialized randomly with npw= 40, for ikpt= 44 wfconv: 10 bands initialized randomly with npw= 41, for ikpt= 45 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 46 wfconv: 10 bands initialized randomly with npw= 38, for ikpt= 47 symatm: atom number 1 is reached starting at atom 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ioarr: reading density data ioarr: file name is io_files/al_ecut4_kpt3x10_out_DS1_DEN ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a density | input file contains a density . ABINIT code version 5.3.4 | ABINIT code version 5.3.4 . date 20090708 bantot 940 natom 1 | date 20090708 bantot 940 natom 1 nkpt 47 nsym 48 ngfft 10, 10, 10 | nkpt 47 nsym 48 ngfft 10, 10, 10 ntypat 1 ecut_eff 4.0000000 | ntypat 1 ecut_eff 4.0000000 usepaw 0 | usepaw 0 rprimd: | rprimd: 0.0000000 3.7500000 3.7500000 | 0.0000000 3.7500000 3.7500000 3.7500000 0.0000000 3.7500000 | 3.7500000 0.0000000 3.7500000 3.7500000 3.7500000 0.0000000 | 3.7500000 3.7500000 0.0000000 nband: | nband: 10 10 10 10 10 10 10 10 10 | 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 | 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 | 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 | 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 | 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 | 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 | 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 | 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 | 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 | 10 10 10 10 10 10 10 10 10 10 10 10 10 | 10 10 10 10 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 | 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 | 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 | 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 | 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 | 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 | -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 | 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 | 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 | 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 | -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 | 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 | -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 | 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 | 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 | 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 | -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 | 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 | 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 | 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 | -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 | 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 | 1 -1 0 1 0 -1 1 0 0 typat: | typat: 1 | 1 so_typat: | so_typat: 1 | 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 6 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 31 input istwfk= 1 not equal disk file istwfk= 7 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000 | 0.1000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000 | 0.2000000 0.0000000 0.0000000 0.3000000 0.0000000 0.0000000 | 0.3000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 | 0.4000000 0.0000000 0.0000000 wtk: | wtk: 0.001 0.008 0.008 0.008 0.008 | 0.001 0.008 0.008 0.008 0.008 occ: | occ: 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 | 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 | 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 | 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 0.0 | 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 | 0.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 0.0 hdr_check: WARNING - band,k 2, input occ= 1.0000000E+00 disk occ= 0.0000000E+00 hdr_check: WARNING - band,k 12, input occ= 1.0000000E+00 disk occ= 0.0000000E+00 hdr_check: WARNING - band,k 22, input occ= 1.0000000E+00 disk occ= 0.0000000E+00 hdr_check: WARNING - band,k 32, input occ= 1.0000000E+00 disk occ= 0.0000000E+00 hdr_check: WARNING - band,k 62, input occ= 1.0000000E+00 disk occ= 0.0000000E+00 hdr_check: WARNING - The number of warning messages is sufficient ... stop writing them. tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 13.00 | 13.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 1 pspxc 1 | pspso 1 pspxc 1 pspdat 940714 pspcod 1 zion 3.0 | pspdat 940714 pspcod 1 zion 3.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 hdr_check: Density/Potential file is OK for restart of calculation ================================================================================ ioarr: data read from disk file io_files/al_ecut4_kpt3x10_out_DS1_DEN ================================================================================ getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524 ewald : nr and ng are 3 and 11 vtorho : nnsclo_now=***, note that nnsclo,dbl_nnsclo,istep= 0 0 1 **** In vtorho for isppol= 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15658 res: 4.01E-02 4.23E-02 4.51E-03 7.65E-03 1.19E-02 8.72E-03 9.52E-03 1.38E-02 res: 9.53E-03 1.77E-02 ene: -1.05E-01 8.00E-01 8.01E-01 8.14E-01 8.34E-01 8.35E-01 8.48E-01 9.44E-01 ene: 1.07E+00 1.13E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15664 res: 4.42E-04 1.60E-06 1.06E-05 2.86E-04 6.69E-07 1.75E-05 4.35E-04 3.05E-04 res: 2.83E-04 5.84E-03 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.07E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15678 res: 1.02E-07 1.04E-10 8.13E-09 3.22E-07 5.30E-11 1.27E-08 1.50E-07 1.52E-07 res: 1.76E-08 6.11E-05 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15694 res: 3.59E-12 7.00E-15 1.40E-12 3.49E-11 3.83E-15 6.22E-12 1.60E-11 6.22E-11 res: 9.22E-11 7.08E-08 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15709 res: 7.49E-17 1.31E-15 1.47E-16 2.83E-15 1.40E-15 3.35E-16 1.90E-15 1.24E-15 res: 1.78E-13 9.91E-11 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15740 res: 7.49E-17 1.88E-17 3.57E-18 3.55E-17 7.67E-17 1.64E-17 6.56E-17 9.90E-18 res: 2.67E-15 7.94E-13 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -1.1812E-01 7.9955E-01 7.9955E-01 7.9955E-01 8.3374E-01 8.3374E-01 8.3374E-01 9.3535E-01 1.0565E+00 1.0565E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.8028E-02 1.0938E+00 1.0938E+00 1.0938E+00 1.0740E+00 1.0740E+00 1.0740E+00 1.0554E+00 1.4756E+00 1.4756E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7116E-01 9.7160E-18 2.7966E-18 1.8819E-17 3.7592E-01 3.7592E-01 3.7592E-01 4.8428E-18 4.4120E-13 6.2274E-14 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15744 res: 3.78E-02 5.05E-02 5.49E-03 2.08E-02 1.65E-02 1.33E-02 5.10E-03 1.17E-02 res: 8.26E-03 8.87E-03 ene: -9.94E-02 6.76E-01 7.66E-01 7.76E-01 8.74E-01 8.89E-01 8.93E-01 1.01E+00 ene: 1.02E+00 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15752 res: 8.49E-05 2.68E-04 1.56E-06 2.67E-04 2.11E-04 9.14E-06 1.92E-04 3.42E-05 res: 2.35E-04 5.23E-04 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15760 res: 1.29E-08 9.21E-08 1.05E-10 1.79E-07 3.91E-08 6.71E-11 1.63E-08 1.61E-08 res: 3.31E-07 1.04E-06 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15772 res: 3.20E-14 5.99E-13 2.59E-14 1.17E-11 2.14E-13 9.48E-15 1.42E-13 8.53E-11 res: 1.12E-08 8.50E-09 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15785 res: 9.78E-17 2.84E-17 2.06E-15 1.20E-16 3.01E-17 1.46E-17 1.78E-17 8.15E-13 res: 1.62E-11 2.29E-10 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15812 res: 9.78E-17 2.84E-17 2.94E-18 7.00E-18 3.01E-17 1.47E-17 1.78E-17 1.55E-14 res: 3.93E-13 1.78E-12 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15840 res: 9.78E-17 2.84E-17 2.94E-18 7.00E-18 3.01E-17 1.47E-17 1.78E-17 1.35E-16 res: 5.45E-16 4.86E-14 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15874 res: 9.78E-17 2.84E-17 2.94E-18 7.00E-18 3.01E-17 1.47E-17 1.78E-17 6.75E-17 res: 3.87E-17 3.88E-16 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 8 non-SCF iterations with 4 CG line minimizations -1.0647E-01 6.6233E-01 7.6580E-01 7.6580E-01 8.6666E-01 8.8792E-01 8.8792E-01 1.0133E+00 1.0133E+00 1.0349E+00 mean kinetic energy (hartree) for 10 bands after 8 non-SCF iterations with 4 CG line minimizations 2.6347E-02 8.9371E-01 1.0209E+00 1.0209E+00 1.0664E+00 1.1633E+00 1.1633E+00 1.3306E+00 1.3306E+00 1.2124E+00 mean non-local energy (hartree) for 10 bands after 8 non-SCF iterations with 4 CG line minimizations 1.7699E-01 1.4066E-01 1.5139E-01 1.5139E-01 2.2944E-01 2.3769E-01 2.3769E-01 2.0498E-02 2.0498E-02 5.3717E-02 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15880 res: 5.44E-02 7.16E-02 7.29E-03 3.13E-02 2.10E-02 1.42E-02 8.41E-03 9.66E-03 res: 1.14E-02 8.68E-03 ene: -7.26E-02 5.15E-01 7.31E-01 7.36E-01 8.66E-01 9.07E-01 9.17E-01 9.97E-01 ene: 1.00E+00 1.07E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15890 res: 3.16E-05 1.07E-04 4.51E-07 1.17E-04 2.59E-04 4.25E-06 3.34E-04 6.41E-06 res: 1.84E-04 4.25E-04 ene: -7.59E-02 5.09E-01 7.31E-01 7.31E-01 8.56E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15904 res: 6.92E-09 3.48E-08 5.78E-12 6.77E-08 3.11E-07 5.37E-11 2.28E-07 9.03E-11 res: 6.27E-08 4.67E-08 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15918 res: 7.05E-15 7.19E-15 2.89E-16 1.30E-13 2.42E-12 7.16E-15 6.62E-12 1.40E-13 res: 5.83E-13 3.94E-12 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15934 res: 5.29E-18 3.47E-18 1.39E-17 4.12E-17 2.83E-16 2.97E-17 2.03E-17 3.94E-17 res: 1.97E-16 1.06E-14 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15972 res: 5.29E-18 3.47E-18 1.39E-17 4.12E-17 1.11E-17 3.04E-17 1.95E-17 3.95E-17 res: 2.20E-17 8.02E-18 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -7.5896E-02 5.0848E-01 7.3078E-01 7.3078E-01 8.5545E-01 9.0569E-01 9.0569E-01 9.9596E-01 9.9596E-01 1.0490E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 5.8273E-02 7.0676E-01 9.8184E-01 9.8184E-01 1.0159E+00 1.2070E+00 1.2070E+00 1.2710E+00 1.2710E+00 1.1914E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7736E-01 1.5381E-01 1.7735E-01 1.7735E-01 2.4786E-01 1.9049E-01 1.9049E-01 5.3771E-02 5.3771E-02 1.5982E-01 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 15980 res: 6.68E-02 6.83E-02 7.12E-03 3.11E-02 1.99E-02 1.06E-02 1.56E-02 1.42E-02 res: 8.34E-03 1.09E-02 ene: -2.37E-02 3.74E-01 7.16E-01 7.19E-01 8.39E-01 8.43E-01 8.70E-01 9.89E-01 ene: 1.09E+00 1.10E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 15998 res: 1.90E-05 1.07E-04 7.86E-08 7.91E-05 6.66E-07 3.91E-05 3.90E-04 2.24E-04 res: 2.37E-07 1.70E-04 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16014 res: 7.60E-10 6.90E-09 5.76E-14 8.95E-09 2.40E-12 2.62E-08 1.46E-08 2.13E-08 res: 1.81E-11 6.39E-10 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16032 res: 1.60E-16 8.10E-16 2.20E-17 3.75E-15 2.68E-16 9.22E-14 3.99E-14 1.56E-13 res: 9.14E-15 7.43E-14 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16065 res: 2.82E-18 1.03E-17 3.74E-17 2.28E-17 2.95E-17 1.26E-16 6.16E-17 6.40E-17 res: 7.05E-17 4.15E-17 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16105 res: 2.82E-18 1.03E-17 3.74E-17 2.28E-17 2.95E-17 1.40E-18 6.16E-17 6.40E-17 res: 7.05E-17 4.15E-17 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -2.5194E-02 3.6770E-01 7.1632E-01 7.1632E-01 8.3900E-01 8.3900E-01 8.4955E-01 9.8190E-01 1.0930E+00 1.0930E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.1144E-01 5.4274E-01 9.6140E-01 9.6140E-01 1.1137E+00 1.1137E+00 9.8826E-01 1.1165E+00 1.4046E+00 1.4046E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7676E-01 1.6650E-01 1.9152E-01 1.9152E-01 1.3860E-01 1.3860E-01 2.5652E-01 2.1834E-01 8.3666E-02 8.3666E-02 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 16121 res: 5.40E-02 9.20E-02 7.62E-02 2.04E-02 3.74E-02 2.23E-02 1.35E-02 1.96E-02 res: 1.39E-02 1.34E-02 ene: 4.59E-02 2.46E-01 7.20E-01 7.29E-01 7.83E-01 8.02E-01 8.88E-01 9.33E-01 ene: 1.22E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16137 res: 3.31E-07 7.10E-05 4.08E-07 3.29E-04 7.77E-07 7.38E-04 1.09E-03 5.53E-04 res: 1.75E-06 3.98E-04 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16153 res: 3.85E-12 3.75E-09 5.15E-14 3.09E-08 5.37E-13 3.54E-08 1.46E-08 1.02E-09 res: 3.84E-09 1.43E-08 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16170 res: 6.87E-17 5.76E-16 1.15E-17 4.24E-15 3.21E-17 1.17E-14 1.67E-14 3.67E-15 res: 2.71E-12 1.95E-11 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16200 res: 6.87E-17 1.50E-18 3.00E-17 3.27E-17 2.18E-18 7.44E-17 2.64E-18 4.03E-17 res: 1.40E-14 5.21E-15 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 4.5383E-02 2.4288E-01 7.1955E-01 7.1955E-01 7.8288E-01 7.8288E-01 8.6029E-01 9.2676E-01 1.2184E+00 1.2184E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.8568E-01 4.0176E-01 9.6261E-01 9.6261E-01 1.0438E+00 1.0438E+00 9.7658E-01 1.0509E+00 1.5598E+00 1.5598E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7594E-01 1.7723E-01 2.1383E-01 2.1383E-01 1.1898E-01 1.1898E-01 2.4485E-01 2.8460E-01 5.3771E-02 5.3771E-02 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 16218 res: 3.92E-02 8.68E-02 7.99E-02 2.31E-02 3.29E-02 2.12E-02 1.08E-02 9.13E-03 res: 8.20E-03 1.85E-02 ene: 1.30E-01 1.45E-01 7.34E-01 7.38E-01 7.52E-01 7.63E-01 8.83E-01 9.07E-01 ene: 1.31E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16234 res: 1.45E-05 2.95E-05 9.86E-07 2.01E-05 9.90E-06 2.30E-04 1.64E-05 2.67E-04 res: 2.45E-05 1.64E-04 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16250 res: 9.52E-11 8.93E-11 1.63E-12 6.61E-11 1.78E-12 1.03E-09 3.49E-10 1.04E-09 res: 4.75E-08 2.33E-08 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16270 res: 5.77E-16 4.83E-16 1.26E-17 1.44E-18 1.29E-16 1.41E-16 8.48E-17 5.18E-16 res: 6.50E-11 1.57E-10 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16302 res: 3.00E-18 2.07E-18 1.26E-17 1.42E-18 1.12E-18 8.63E-19 8.48E-17 1.61E-17 res: 1.11E-13 1.56E-13 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2810E-01 1.4182E-01 7.3392E-01 7.3392E-01 7.5050E-01 7.5050E-01 8.8069E-01 8.8923E-01 1.3038E+00 1.3038E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.7289E-01 2.9257E-01 9.7390E-01 9.7390E-01 1.0099E+00 1.0099E+00 9.6928E-01 1.0358E+00 1.7237E+00 1.7237E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1117E-01 2.4401E-01 3.3364E-01 3.3364E-01 1.1333E-19 1.0337E-19 1.4510E-02 5.2800E-01 8.7909E-14 8.3360E-14 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 16306 res: 4.17E-02 3.94E-02 7.97E-03 1.77E-02 2.13E-02 1.57E-02 1.28E-02 2.91E-02 res: 2.40E-02 1.38E-02 ene: -9.51E-02 7.08E-01 7.18E-01 7.23E-01 8.22E-01 9.22E-01 9.54E-01 9.62E-01 ene: 1.05E+00 1.11E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16316 res: 9.08E-05 2.01E-05 1.57E-04 3.70E-05 3.54E-04 1.48E-05 6.49E-05 1.97E-04 res: 1.35E-04 2.08E-04 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16326 res: 1.16E-08 7.25E-10 3.91E-08 2.78E-09 7.60E-08 1.16E-09 6.87E-10 8.88E-09 res: 9.63E-08 3.02E-06 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16336 res: 4.81E-14 1.43E-14 3.96E-13 1.00E-13 1.02E-11 6.14E-14 2.39E-13 8.53E-13 res: 1.81E-10 4.74E-09 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16351 res: 2.65E-18 1.16E-17 8.29E-17 4.72E-17 4.37E-16 6.65E-17 1.23E-16 1.48E-16 res: 4.99E-13 2.35E-10 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16383 res: 2.65E-18 1.16E-17 8.29E-17 4.72E-17 3.16E-17 6.65E-17 2.73E-17 1.55E-17 res: 1.60E-15 2.77E-13 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -1.0297E-01 7.0667E-01 7.0667E-01 7.2058E-01 8.0490E-01 9.2100E-01 9.5000E-01 9.5000E-01 1.0419E+00 1.0936E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.9790E-02 9.5317E-01 9.5317E-01 9.7568E-01 1.0037E+00 1.1819E+00 1.2421E+00 1.2421E+00 1.2024E+00 1.4597E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7751E-01 1.8295E-01 1.8295E-01 2.1245E-17 4.2546E-01 5.9236E-02 1.9513E-01 1.9513E-01 9.6272E-16 1.3957E-12 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 16391 res: 5.62E-02 7.09E-02 4.08E-02 1.84E-02 2.25E-02 5.61E-02 3.60E-02 2.13E-02 res: 2.56E-02 2.58E-02 ene: -7.70E-02 5.70E-01 6.74E-01 7.40E-01 8.14E-01 8.53E-01 9.74E-01 1.01E+00 ene: 1.12E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16399 res: 4.64E-05 1.22E-04 1.26E-04 5.47E-04 6.74E-05 7.41E-05 3.54E-04 6.63E-04 res: 3.35E-03 1.79E-03 ene: -7.98E-02 5.64E-01 6.67E-01 7.25E-01 8.11E-01 8.47E-01 9.65E-01 9.97E-01 ene: 1.07E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16409 res: 2.88E-08 2.43E-07 3.48E-07 1.74E-06 2.60E-07 4.29E-08 3.54E-06 7.43E-06 res: 1.80E-05 1.65E-03 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16421 res: 3.81E-13 1.30E-11 2.58E-11 1.94E-10 5.13E-11 3.13E-11 1.16E-09 4.43E-09 res: 7.04E-08 1.16E-06 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16436 res: 8.06E-17 9.84E-18 6.25E-17 8.90E-16 3.46E-15 1.55E-15 1.08E-13 2.84E-13 res: 7.70E-10 1.06E-08 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16461 res: 8.06E-17 9.84E-18 6.25E-17 1.87E-17 1.82E-17 1.33E-17 7.29E-17 1.67E-16 res: 2.79E-12 2.99E-10 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16493 res: 8.06E-17 9.84E-18 6.25E-17 1.87E-17 1.82E-17 1.33E-17 7.29E-17 2.03E-17 res: 4.65E-14 7.44E-11 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations -7.9857E-02 5.6433E-01 6.6711E-01 7.2444E-01 8.1129E-01 8.4741E-01 9.6419E-01 9.9568E-01 1.0655E+00 1.1379E+00 mean kinetic energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 5.5629E-02 7.7713E-01 9.0520E-01 9.4644E-01 1.0657E+00 1.0562E+00 1.2135E+00 1.3431E+00 1.3774E+00 1.3261E+00 mean non-local energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.7507E-01 1.4055E-01 1.8509E-01 1.4491E-01 3.1381E-01 1.0275E-01 1.9451E-01 2.0419E-01 1.6248E-02 1.1898E-01 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 16501 res: 7.29E-02 7.79E-02 4.17E-02 3.04E-02 1.88E-02 3.04E-02 1.53E-02 3.95E-02 res: 1.84E-02 1.75E-02 ene: -3.46E-02 4.25E-01 6.48E-01 7.16E-01 7.42E-01 9.23E-01 9.50E-01 9.80E-01 ene: 1.08E+00 1.16E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16513 res: 6.61E-06 6.57E-05 3.47E-05 7.94E-05 1.16E-04 6.23E-06 1.18E-04 2.76E-04 res: 5.94E-05 2.81E-04 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.45E-01 9.68E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16529 res: 3.36E-10 5.90E-09 5.64E-09 1.72E-08 1.57E-08 7.03E-09 1.80E-07 5.26E-08 res: 7.22E-09 3.38E-08 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16547 res: 1.56E-16 2.59E-15 4.10E-15 1.77E-14 2.09E-14 1.22E-13 4.51E-12 2.48E-12 res: 4.37E-13 2.66E-11 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16571 res: 2.17E-18 2.87E-17 2.83E-17 6.35E-18 1.14E-17 1.39E-17 2.82E-17 4.47E-16 res: 8.65E-17 1.08E-13 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16607 res: 2.17E-18 2.87E-17 2.83E-17 6.35E-18 1.14E-17 1.39E-17 2.82E-17 1.40E-17 res: 8.65E-17 1.59E-16 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -3.5505E-02 4.2062E-01 6.4638E-01 7.1140E-01 7.3760E-01 9.2205E-01 9.4448E-01 9.6794E-01 1.0737E+00 1.1438E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.0112E-01 6.0499E-01 8.7830E-01 9.1258E-01 9.6751E-01 1.1673E+00 1.2589E+00 1.1809E+00 1.2410E+00 1.4734E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7606E-01 1.5961E-01 1.8973E-01 1.8931E-01 1.8625E-01 2.3083E-01 1.4232E-01 1.6699E-01 1.5332E-01 7.4055E-02 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 16623 res: 6.79E-02 6.91E-02 6.52E-02 3.71E-02 2.87E-02 3.20E-02 1.47E-02 3.94E-02 res: 2.91E-02 2.15E-02 ene: 2.98E-02 2.93E-01 6.47E-01 6.79E-01 7.13E-01 8.92E-01 9.51E-01 1.01E+00 ene: 1.09E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16641 res: 4.73E-06 2.62E-05 3.02E-05 1.10E-04 3.54E-05 1.36E-04 1.84E-05 2.66E-04 res: 4.43E-04 3.64E-04 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16659 res: 2.48E-10 1.90E-09 4.56E-09 1.21E-08 3.07E-09 3.36E-08 6.10E-09 1.25E-07 res: 2.23E-07 2.15E-08 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16677 res: 5.93E-17 4.62E-16 5.36E-16 1.64E-15 5.24E-16 9.91E-14 4.79E-14 1.77E-12 res: 1.53E-11 4.24E-11 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16704 res: 5.93E-17 2.98E-18 2.52E-18 1.60E-17 9.95E-18 3.93E-18 6.48E-17 7.43E-17 res: 3.78E-16 1.23E-14 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.8865E-02 2.9121E-01 6.4484E-01 6.7446E-01 7.1180E-01 8.8735E-01 9.5023E-01 1.0006E+00 1.0746E+00 1.2595E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.6764E-01 4.5540E-01 8.7191E-01 8.8797E-01 9.0501E-01 1.1733E+00 1.1726E+00 1.1531E+00 1.3172E+00 1.6223E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7703E-01 1.7295E-01 1.9083E-01 1.8377E-01 2.0115E-01 1.4196E-01 3.3240E-01 7.0363E-02 1.9285E-01 4.4371E-02 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 16720 res: 3.83E-02 9.64E-03 2.86E-02 2.62E-02 2.98E-02 4.14E-02 2.73E-02 3.51E-02 res: 5.49E-02 2.04E-02 ene: 1.12E-01 1.80E-01 6.34E-01 6.63E-01 7.32E-01 8.51E-01 9.51E-01 9.85E-01 ene: 1.23E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16736 res: 1.94E-05 2.06E-05 8.95E-05 7.04E-05 7.09E-05 2.87E-04 3.95E-05 7.12E-05 res: 1.09E-03 9.62E-04 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.20E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16754 res: 1.49E-09 1.40E-09 1.54E-08 8.82E-09 1.22E-08 6.56E-08 1.70E-08 3.40E-08 res: 2.84E-06 5.21E-07 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16770 res: 1.32E-16 1.30E-16 9.65E-16 7.71E-16 3.14E-15 1.09E-13 1.10E-13 3.73E-13 res: 6.37E-11 2.27E-10 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16799 res: 2.60E-19 2.79E-19 7.45E-18 6.06E-18 1.58E-17 2.46E-18 2.37E-17 7.22E-17 res: 1.55E-14 1.81E-13 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1132E-01 1.7855E-01 6.2833E-01 6.6011E-01 7.2913E-01 8.4265E-01 9.4908E-01 9.8328E-01 1.1948E+00 1.3064E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.5603E-01 3.3004E-01 8.3260E-01 8.8982E-01 9.2152E-01 1.1169E+00 1.1343E+00 1.1420E+00 1.5014E+00 1.7213E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.6460E-01 1.9049E-01 1.8775E-01 1.9355E-01 2.0625E-01 1.3876E-01 4.0239E-01 5.3239E-02 1.1038E-01 4.9048E-03 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 16811 res: 4.70E-02 8.17E-02 1.18E-01 4.01E-02 1.76E-02 2.24E-02 6.63E-02 6.04E-02 res: 2.99E-02 1.29E-02 ene: 8.29E-02 2.15E-01 6.01E-01 6.94E-01 7.66E-01 8.18E-01 9.26E-01 1.05E+00 ene: 1.22E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16827 res: 6.79E-06 2.16E-05 1.88E-05 1.16E-05 9.90E-05 9.32E-05 8.07E-05 1.40E-03 res: 1.11E-03 1.16E-03 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16845 res: 1.88E-09 8.08E-09 1.50E-08 1.26E-08 1.27E-07 1.30E-07 2.06E-07 2.10E-06 res: 5.57E-06 9.11E-07 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16861 res: 1.22E-15 5.33E-15 1.32E-14 1.74E-14 3.09E-13 5.09E-13 2.33E-12 3.68E-11 res: 5.31E-11 9.19E-12 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16883 res: 4.03E-18 2.28E-17 1.67E-18 5.80E-18 7.22E-19 2.07E-18 1.55E-17 3.47E-15 res: 1.37E-14 9.70E-15 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16919 res: 4.03E-18 2.28E-17 1.67E-18 5.80E-18 7.22E-19 2.07E-18 1.55E-17 6.93E-17 res: 1.13E-17 2.51E-17 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 8.1813E-02 2.1383E-01 5.9948E-01 6.9331E-01 7.6279E-01 8.1575E-01 9.2405E-01 1.0125E+00 1.1930E+00 1.2524E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.2467E-01 3.6923E-01 8.0119E-01 9.2961E-01 9.6385E-01 1.0841E+00 1.0882E+00 1.1960E+00 1.5226E+00 1.5879E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7225E-01 1.8107E-01 1.9520E-01 2.0173E-01 1.9626E-01 1.2837E-01 3.1599E-01 1.3921E-01 6.1208E-02 1.1139E-01 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 16937 res: 6.39E-02 4.63E-02 9.58E-02 4.08E-02 2.29E-02 2.63E-02 4.41E-02 1.69E-02 res: 1.93E-02 1.30E-02 ene: 6.69E-03 3.34E-01 5.92E-01 7.45E-01 8.13E-01 8.16E-01 9.13E-01 1.05E+00 ene: 1.06E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16951 res: 2.85E-06 4.12E-06 6.69E-06 7.44E-06 4.80E-07 7.95E-06 1.81E-05 3.56E-06 res: 6.22E-06 2.35E-05 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16969 res: 1.17E-11 2.13E-11 5.17E-11 1.19E-10 1.49E-11 1.75E-10 6.50E-10 5.08E-10 res: 6.59E-10 2.36E-10 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 16987 res: 1.30E-18 2.99E-18 1.76E-17 1.38E-16 7.35E-17 4.95E-16 3.73E-15 5.46E-14 res: 1.05E-13 1.10E-13 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17020 res: 1.30E-18 2.99E-18 1.76E-17 2.33E-18 7.35E-17 1.08E-17 8.78E-17 2.90E-17 res: 5.71E-17 1.08E-17 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 5.5221E-03 3.3297E-01 5.9021E-01 7.4324E-01 8.1276E-01 8.1473E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.4261E-01 5.0168E-01 7.9000E-01 9.9050E-01 1.0683E+00 1.0271E+00 1.0842E+00 1.2568E+00 1.3601E+00 1.4028E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7783E-01 1.7048E-01 1.9934E-01 2.3758E-01 8.1122E-02 1.7969E-01 2.7800E-01 1.3222E-01 9.6636E-02 2.2418E-01 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 17032 res: 7.23E-02 7.18E-02 6.29E-02 5.11E-02 1.27E-02 1.55E-02 2.60E-02 2.40E-02 res: 2.25E-02 1.28E-02 ene: -5.02E-02 4.73E-01 6.02E-01 8.01E-01 8.34E-01 8.84E-01 9.10E-01 9.52E-01 ene: 1.04E+00 1.16E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17048 res: 3.41E-05 5.68E-05 1.86E-05 1.67E-05 3.83E-05 1.03E-05 4.76E-05 9.38E-06 res: 7.34E-05 2.62E-04 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17060 res: 3.28E-10 2.45E-09 5.38E-10 5.60E-09 9.57E-09 4.61E-09 5.18E-10 3.94E-10 res: 7.81E-09 4.20E-08 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17076 res: 1.08E-16 8.85E-16 4.76E-16 4.25E-14 9.69E-14 1.64E-13 1.06E-14 1.37E-14 res: 9.75E-14 3.46E-10 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17102 res: 1.86E-18 1.15E-17 9.31E-18 7.22E-17 5.92E-18 2.15E-17 2.25E-17 3.02E-17 res: 8.66E-18 3.23E-13 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations -5.1870E-02 4.6695E-01 6.0050E-01 7.9996E-01 8.3148E-01 8.8273E-01 9.0736E-01 9.5091E-01 1.0311E+00 1.1459E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 8.2532E-02 6.5856E-01 8.0116E-01 1.0626E+00 1.0954E+00 1.1108E+00 1.1078E+00 1.2185E+00 1.2439E+00 1.3696E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7825E-01 1.5253E-01 2.0585E-01 3.1960E-01 5.4088E-04 1.5746E-01 2.5658E-01 1.0422E-01 1.8772E-01 1.3278E-01 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 17106 res: 5.49E-02 9.19E-02 4.56E-02 3.30E-02 1.93E-02 3.62E-02 5.01E-03 1.73E-02 res: 8.50E-03 2.88E-02 ene: -8.62E-02 6.02E-01 6.49E-01 8.33E-01 8.55E-01 8.99E-01 9.26E-01 9.70E-01 ene: 9.86E-01 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17118 res: 4.95E-05 1.54E-05 7.28E-05 4.42E-05 3.03E-04 3.81E-05 5.25E-05 4.86E-04 res: 7.18E-04 1.14E-03 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.50E-01 ene: 9.74E-01 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17128 res: 2.16E-08 7.52E-09 2.05E-08 3.85E-07 9.32E-07 3.37E-08 1.91E-07 1.41E-06 res: 2.38E-07 7.64E-04 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17136 res: 1.29E-13 2.65E-14 2.97E-13 2.88E-12 1.16E-11 1.08E-12 3.18E-11 2.06E-11 res: 5.22E-11 1.21E-05 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17150 res: 1.46E-17 3.28E-17 4.04E-18 7.43E-16 2.44E-15 7.83E-17 1.22E-15 6.24E-15 res: 3.11E-15 1.80E-06 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17181 res: 1.46E-17 3.28E-17 4.04E-18 6.64E-17 3.36E-17 7.83E-17 3.71E-17 4.75E-18 res: 2.78E-17 2.79E-08 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -8.9526E-02 6.0083E-01 6.4174E-01 8.3014E-01 8.4471E-01 8.9653E-01 9.2392E-01 9.4896E-01 9.7376E-01 1.1381E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 4.4159E-02 8.2742E-01 8.4673E-01 1.1183E+00 1.1052E+00 1.1182E+00 1.1860E+00 1.2283E+00 1.1739E+00 1.3624E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7706E-01 1.0930E-01 2.2761E-01 2.1332E-17 4.2301E-01 2.2095E-01 1.9768E-03 2.8148E-01 5.1862E-02 6.7049E-02 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 17189 res: 6.42E-02 5.48E-02 6.95E-03 1.76E-02 6.59E-02 7.05E-02 6.10E-02 8.76E-02 res: 2.64E-02 1.94E-02 ene: -5.88E-02 6.25E-01 6.30E-01 6.34E-01 7.25E-01 7.62E-01 1.09E+00 1.10E+00 ene: 1.16E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17201 res: 3.76E-05 2.01E-05 8.19E-05 1.20E-04 1.10E-04 1.97E-04 1.73E-05 3.01E-04 res: 4.94E-04 1.88E-03 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17213 res: 6.16E-09 1.83E-09 4.06E-08 1.68E-08 1.04E-08 8.31E-08 5.75E-09 1.47E-06 res: 2.57E-06 4.79E-05 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17225 res: 1.44E-15 2.84E-15 4.92E-14 2.72E-14 3.48E-14 8.59E-13 2.28E-12 8.42E-10 res: 5.85E-09 1.40E-07 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17244 res: 4.79E-17 1.68E-17 5.95E-17 1.21E-17 7.34E-18 7.14E-18 6.01E-15 8.44E-13 res: 3.33E-12 1.22E-08 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17268 res: 4.79E-17 1.68E-17 5.95E-17 1.21E-17 7.34E-18 7.14E-18 1.85E-16 1.11E-15 res: 1.96E-14 8.11E-11 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17301 res: 4.79E-17 1.68E-17 5.95E-17 1.21E-17 7.34E-18 7.14E-18 4.20E-17 2.62E-17 res: 4.66E-17 5.47E-12 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations -6.2337E-02 6.2336E-01 6.2336E-01 6.2943E-01 7.1631E-01 7.5052E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2159E+00 mean kinetic energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 7.2405E-02 8.4699E-01 8.4699E-01 8.6901E-01 9.3702E-01 8.8965E-01 1.4342E+00 1.4342E+00 1.5078E+00 1.3952E+00 mean non-local energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.7727E-01 1.9815E-01 1.9815E-01 5.8148E-18 1.9388E-01 3.7386E-01 1.9639E-01 1.9639E-01 5.7350E-17 7.1538E-12 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 17313 res: 7.89E-02 6.92E-02 7.52E-03 2.48E-02 6.38E-02 6.39E-02 6.96E-02 5.32E-02 res: 2.95E-02 1.38E-02 ene: -2.31E-02 4.90E-01 5.98E-01 6.30E-01 6.55E-01 7.86E-01 1.08E+00 1.13E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17325 res: 8.72E-06 5.33E-06 1.19E-05 2.34E-05 1.23E-05 3.09E-05 2.88E-05 7.93E-05 res: 3.49E-05 6.56E-05 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17337 res: 5.25E-11 8.62E-11 1.84E-10 5.78E-10 1.95E-10 1.78E-10 5.02E-09 8.95E-09 res: 3.05E-08 5.97E-08 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17349 res: 9.86E-18 9.12E-17 2.26E-16 5.16E-16 2.29E-16 2.29E-15 4.05E-13 5.17E-12 res: 1.98E-10 3.07E-10 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17374 res: 9.86E-18 9.12E-17 1.05E-18 3.34E-18 2.21E-18 3.74E-17 4.23E-17 3.31E-15 res: 4.00E-13 1.42E-12 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17405 res: 9.86E-18 9.12E-17 1.05E-18 3.34E-18 2.21E-18 3.74E-17 4.23E-17 9.76E-17 res: 2.97E-15 8.65E-15 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -2.5126E-02 4.8953E-01 5.9654E-01 6.2665E-01 6.5318E-01 7.7874E-01 1.0779E+00 1.1156E+00 1.2000E+00 1.2190E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.1128E-01 6.8816E-01 8.1302E-01 8.2978E-01 8.5972E-01 9.5763E-01 1.4106E+00 1.4271E+00 1.5733E+00 1.3779E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7684E-01 1.4162E-01 2.0237E-01 1.3449E-01 1.8499E-01 3.3227E-01 1.0869E-01 2.2895E-01 8.1812E-02 4.8824E-02 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 17419 res: 8.01E-02 4.28E-02 5.86E-02 3.88E-02 1.87E-02 3.46E-02 1.97E-02 4.08E-02 res: 2.26E-02 1.57E-02 ene: 3.31E-02 3.58E-01 5.58E-01 5.89E-01 6.58E-01 8.92E-01 1.02E+00 1.12E+00 ene: 1.18E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17435 res: 2.29E-06 1.01E-05 2.27E-05 2.12E-05 2.35E-05 2.23E-04 2.06E-04 1.89E-04 res: 3.37E-04 2.66E-04 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17453 res: 3.71E-11 3.75E-10 9.84E-10 8.89E-10 9.34E-10 2.09E-08 4.58E-08 7.70E-08 res: 6.25E-08 7.07E-08 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17467 res: 9.36E-18 1.14E-16 2.85E-16 2.42E-16 2.12E-16 8.56E-14 2.82E-12 7.69E-13 res: 9.08E-13 3.19E-10 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17494 res: 9.36E-18 9.39E-19 1.55E-18 1.14E-18 9.29E-19 5.94E-17 1.94E-16 4.05E-17 res: 6.83E-17 5.57E-13 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17530 res: 9.36E-18 9.39E-19 1.55E-18 1.14E-18 9.29E-19 5.94E-17 8.24E-18 4.05E-17 res: 6.83E-17 3.00E-15 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 3.2233E-02 3.5735E-01 5.5603E-01 5.8753E-01 6.5610E-01 8.8080E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7106E-01 5.3122E-01 7.4491E-01 8.0173E-01 8.3389E-01 1.0990E+00 1.3249E+00 1.3677E+00 1.3292E+00 1.7115E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7705E-01 1.6272E-01 1.6888E-01 2.0343E-01 2.2888E-01 2.3503E-01 1.1482E-01 3.4687E-01 1.7430E-02 3.9220E-02 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 17544 res: 4.95E-02 2.28E-02 3.27E-02 4.05E-02 4.08E-02 4.48E-02 1.43E-02 5.23E-02 res: 1.70E-02 1.06E-02 ene: 1.10E-01 2.40E-01 5.06E-01 5.99E-01 6.70E-01 9.70E-01 9.92E-01 1.10E+00 ene: 1.18E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17562 res: 1.31E-05 4.63E-06 5.14E-05 1.65E-05 3.17E-05 7.71E-05 5.52E-05 2.60E-04 res: 4.96E-04 2.14E-04 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17580 res: 2.08E-10 7.13E-11 9.67E-10 3.01E-10 6.82E-10 1.49E-08 8.91E-09 1.01E-07 res: 4.82E-08 4.09E-08 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17596 res: 3.03E-17 1.45E-17 2.21E-16 5.88E-17 1.31E-16 3.10E-13 2.68E-13 1.76E-11 res: 3.35E-12 1.24E-10 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17622 res: 3.03E-17 1.45E-17 1.93E-18 5.88E-17 7.46E-19 8.38E-18 9.24E-18 3.44E-15 res: 1.52E-16 3.21E-13 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17657 res: 3.03E-17 1.45E-17 1.93E-18 5.88E-17 7.46E-19 8.38E-18 9.24E-18 1.41E-17 res: 2.10E-17 1.21E-15 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.0854E-01 2.3978E-01 5.0300E-01 5.9742E-01 6.6836E-01 9.6641E-01 9.9049E-01 1.0893E+00 1.1593E+00 1.3180E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.5232E-01 3.9729E-01 6.8255E-01 8.1134E-01 8.4165E-01 1.2550E+00 1.2551E+00 1.2909E+00 1.3673E+00 1.7209E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7111E-01 1.7796E-01 1.9109E-01 2.0024E-01 2.2920E-01 1.2264E-01 2.1311E-01 2.9002E-01 6.3079E-02 1.4190E-02 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 17667 res: 3.65E-02 5.71E-02 8.92E-02 4.46E-02 5.51E-02 3.15E-02 4.70E-02 1.26E-02 res: 1.75E-02 9.65E-03 ene: 1.38E-01 2.05E-01 4.70E-01 6.25E-01 7.10E-01 9.36E-01 1.03E+00 1.16E+00 ene: 1.18E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17681 res: 3.93E-06 1.12E-05 1.19E-05 3.13E-07 9.57E-05 3.44E-05 9.43E-05 4.39E-05 res: 3.78E-05 2.04E-05 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17697 res: 2.02E-11 5.63E-11 6.91E-11 6.54E-13 6.72E-10 1.00E-09 5.66E-09 7.82E-10 res: 7.60E-10 1.42E-09 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17716 res: 3.01E-16 2.98E-18 7.48E-18 2.62E-17 9.91E-17 1.21E-14 1.81E-13 5.81E-14 res: 2.66E-13 1.38E-12 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17745 res: 9.89E-19 2.98E-18 7.48E-18 2.62E-17 9.91E-17 1.48E-17 4.10E-17 8.48E-17 res: 6.19E-17 8.21E-16 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.3766E-01 2.0436E-01 4.6938E-01 6.2471E-01 6.9865E-01 9.3355E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1862E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.8439E-01 3.5791E-01 6.4174E-01 8.4424E-01 8.7241E-01 1.2138E+00 1.2386E+00 1.4436E+00 1.4029E+00 1.5075E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.6235E-01 1.8750E-01 2.0303E-01 2.0042E-01 2.3029E-01 1.2091E-01 2.7729E-01 1.2162E-01 8.5800E-02 6.6072E-02 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 17759 res: 5.93E-02 2.55E-02 1.06E-01 5.32E-02 3.04E-02 2.31E-02 3.42E-02 8.58E-03 res: 1.52E-02 1.89E-02 ene: 5.59E-02 3.15E-01 4.60E-01 6.74E-01 7.50E-01 9.19E-01 1.00E+00 1.05E+00 ene: 1.14E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17777 res: 4.20E-06 1.10E-05 3.99E-05 5.05E-05 4.63E-05 4.94E-06 1.71E-05 9.27E-06 res: 4.84E-05 3.83E-05 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17791 res: 5.72E-13 7.86E-11 3.26E-10 5.59E-10 3.38E-10 1.89E-10 1.66E-09 1.50E-10 res: 7.24E-10 3.30E-08 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17808 res: 1.09E-17 1.65E-17 1.35E-16 1.10E-15 1.40E-15 2.02E-14 3.01E-13 1.99E-14 res: 2.29E-13 9.39E-11 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17836 res: 1.09E-17 1.65E-17 1.22E-18 1.12E-17 1.50E-17 4.44E-17 4.44E-17 1.31E-17 res: 2.05E-17 2.15E-13 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 5.5563E-02 3.1410E-01 4.5580E-01 6.6971E-01 7.4566E-01 9.1869E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.9588E-01 4.8441E-01 6.2329E-01 8.9963E-01 9.2842E-01 1.1957E+00 1.2265E+00 1.3412E+00 1.3552E+00 1.4958E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7539E-01 1.5947E-01 2.1784E-01 2.0155E-01 2.1861E-01 1.0881E-01 2.3478E-01 1.0082E-01 2.3112E-01 1.0762E-01 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 17846 res: 7.23E-02 7.77E-02 5.01E-02 6.38E-02 4.81E-02 5.17E-02 1.65E-02 1.25E-02 res: 2.34E-02 3.31E-02 ene: -7.15E-03 4.25E-01 4.84E-01 7.33E-01 8.11E-01 9.12E-01 9.35E-01 9.69E-01 ene: 1.07E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17860 res: 4.34E-06 8.10E-06 1.58E-05 3.62E-06 1.60E-05 1.03E-05 1.17E-05 2.28E-06 res: 2.27E-05 6.99E-04 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17874 res: 7.85E-12 2.08E-11 6.32E-11 1.39E-10 1.49E-09 2.87E-10 4.39E-11 6.01E-10 res: 1.47E-09 2.42E-06 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17892 res: 9.91E-19 2.28E-17 6.73E-17 2.55E-16 4.40E-15 1.08E-13 6.81E-16 2.16E-14 res: 4.62E-14 9.72E-07 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17923 res: 9.90E-19 2.28E-17 6.73E-17 3.32E-18 9.23E-17 2.95E-18 2.62E-17 8.13E-17 res: 3.76E-17 4.97E-09 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations -8.2707E-03 4.2214E-01 4.8029E-01 7.3204E-01 8.0846E-01 9.1103E-01 9.3338E-01 9.6842E-01 1.0679E+00 1.2769E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2901E-01 6.2088E-01 6.3991E-01 9.7721E-01 1.0104E+00 1.2074E+00 1.1927E+00 1.2088E+00 1.2259E+00 1.5857E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7688E-01 1.1307E-01 2.5553E-01 2.1328E-01 1.9688E-01 6.0886E-19 2.0909E-01 2.0354E-01 3.0524E-01 8.4549E-02 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 17935 res: 8.71E-02 7.00E-02 7.56E-03 7.07E-03 4.33E-02 9.25E-02 7.00E-02 5.55E-02 res: 2.22E-02 1.08E-02 ene: 6.66E-03 5.34E-01 5.63E-01 5.67E-01 5.72E-01 7.05E-01 1.19E+00 1.22E+00 ene: 1.23E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17947 res: 7.17E-06 2.27E-05 1.22E-06 1.20E-05 4.07E-05 3.92E-05 1.14E-05 3.29E-06 res: 3.89E-05 4.07E-04 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17959 res: 7.19E-11 3.36E-10 3.64E-10 2.87E-11 2.54E-10 1.15E-09 8.27E-09 2.61E-09 res: 1.92E-08 1.66E-04 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17971 res: 6.39E-17 4.83E-16 2.36E-16 3.47E-17 1.64E-16 1.42E-15 7.90E-12 6.04E-13 res: 1.81E-11 7.70E-06 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 17995 res: 6.38E-17 3.97E-18 3.38E-18 3.45E-17 1.56E-18 1.09E-17 1.98E-15 2.22E-15 res: 9.41E-15 8.82E-07 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18025 res: 6.38E-17 3.97E-18 3.38E-18 3.45E-17 1.56E-18 1.09E-17 1.59E-17 7.64E-17 res: 8.45E-17 8.20E-08 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 5.0146E-03 5.3024E-01 5.6179E-01 5.6357E-01 5.6357E-01 6.9887E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.4325E-01 7.1610E-01 7.9535E-01 7.7193E-01 7.7193E-01 8.1260E-01 1.5884E+00 1.6061E+00 1.6061E+00 1.5890E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7597E-01 1.5701E-01 1.4194E-18 2.0592E-01 2.0592E-01 4.6206E-01 2.2155E-17 1.9076E-01 1.9076E-01 2.9989E-02 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 18037 res: 7.51E-02 4.27E-02 3.10E-02 3.23E-02 1.49E-02 5.17E-02 2.70E-02 4.16E-02 res: 1.65E-02 6.76E-03 ene: 5.61E-02 4.36E-01 4.57E-01 5.51E-01 6.06E-01 7.50E-01 1.17E+00 1.25E+00 ene: 1.35E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18049 res: 7.76E-06 3.32E-06 5.53E-05 3.74E-05 7.35E-05 1.81E-04 2.44E-04 1.41E-04 res: 2.16E-04 3.93E-04 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18065 res: 3.58E-11 9.64E-11 1.79E-09 1.05E-09 1.88E-09 4.29E-09 1.22E-07 1.32E-07 res: 2.45E-07 1.16E-07 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18077 res: 3.30E-18 2.94E-17 6.80E-16 5.80E-16 9.84E-16 3.22E-15 1.37E-12 1.10E-11 res: 2.41E-10 5.61E-11 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18102 res: 3.30E-18 2.94E-17 4.32E-18 3.33E-18 6.75E-18 2.40E-17 6.55E-17 2.11E-15 res: 2.96E-13 1.36E-13 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18133 res: 3.30E-18 2.94E-17 4.32E-18 3.33E-18 6.75E-18 2.40E-17 6.55E-17 3.95E-17 res: 5.44E-16 2.16E-16 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 5.5154E-02 4.3574E-01 4.5347E-01 5.4881E-01 6.0184E-01 7.3556E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.9630E-01 6.2656E-01 6.3103E-01 7.5296E-01 8.0115E-01 8.9380E-01 1.5044E+00 1.5513E+00 1.7798E+00 1.5755E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7521E-01 1.0604E-01 2.0825E-01 2.0919E-01 1.5969E-01 3.6789E-01 8.0765E-02 2.3749E-01 5.8313E-02 1.3878E-02 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 18145 res: 4.82E-02 2.03E-02 3.84E-02 1.51E-02 2.89E-02 5.21E-02 4.76E-02 2.04E-02 res: 1.00E-02 1.42E-02 ene: 1.25E-01 3.19E-01 3.95E-01 5.53E-01 6.18E-01 8.48E-01 1.11E+00 1.22E+00 ene: 1.34E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18157 res: 6.05E-06 5.32E-06 1.30E-05 7.95E-06 4.74E-06 1.71E-05 8.42E-05 3.90E-04 res: 3.31E-05 4.19E-04 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18173 res: 2.22E-10 1.57E-10 4.48E-10 3.44E-10 2.33E-10 1.76E-09 7.85E-08 4.75E-07 res: 1.05E-07 1.82E-07 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18187 res: 3.68E-17 3.51E-17 9.53E-17 7.26E-17 4.53E-17 1.40E-15 5.33E-12 1.16E-11 res: 9.87E-11 2.59E-10 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18213 res: 3.68E-17 3.51E-17 9.53E-17 7.26E-17 4.53E-17 1.69E-17 6.96E-16 1.14E-15 res: 1.44E-13 7.29E-13 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18244 res: 3.68E-17 3.51E-17 9.53E-17 7.26E-17 4.53E-17 1.69E-17 3.46E-17 1.50E-17 res: 2.32E-16 1.64E-15 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.2441E-01 3.1797E-01 3.9305E-01 5.5183E-01 6.1759E-01 8.4539E-01 1.1060E+00 1.2004E+00 1.3342E+00 1.3504E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.7051E-01 4.8765E-01 5.5706E-01 7.5658E-01 7.9140E-01 1.0564E+00 1.4225E+00 1.4580E+00 1.7450E+00 1.5944E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.6976E-01 1.5275E-01 2.0620E-01 2.0913E-01 2.2104E-01 2.6019E-01 9.8731E-02 2.4046E-01 1.0717E-02 4.2759E-02 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 18258 res: 3.17E-02 1.60E-02 2.98E-02 5.47E-02 7.11E-02 4.03E-02 3.58E-02 1.61E-02 res: 7.29E-03 1.37E-02 ene: 2.05E-01 2.19E-01 3.55E-01 5.73E-01 6.44E-01 9.86E-01 1.06E+00 1.15E+00 ene: 1.20E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18270 res: 6.83E-07 2.48E-06 4.36E-06 1.67E-06 9.12E-07 3.84E-05 2.53E-06 7.83E-07 res: 9.15E-06 5.69E-05 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18286 res: 5.31E-12 2.33E-11 4.51E-11 1.39E-11 7.71E-12 3.88E-09 3.17E-10 7.02E-11 res: 6.48E-09 8.41E-09 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18307 res: 9.39E-17 4.17E-16 8.32E-18 5.51E-18 3.46E-18 2.63E-14 2.08E-14 1.23E-14 res: 4.06E-12 1.19E-10 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18336 res: 9.39E-17 2.35E-18 8.32E-18 5.51E-18 3.46E-18 3.28E-17 6.65E-17 6.15E-17 res: 5.17E-16 9.14E-14 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.0486E-01 2.1819E-01 3.5427E-01 5.7263E-01 6.4339E-01 9.8022E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3140E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.6065E-01 3.7581E-01 5.0886E-01 7.8282E-01 8.1244E-01 1.2344E+00 1.3799E+00 1.4164E+00 1.5210E+00 1.4993E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1081E-01 2.1283E-01 2.2094E-01 2.0648E-01 2.3708E-01 1.9761E-01 1.1067E-01 2.0698E-01 5.2428E-02 2.1296E-01 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 18346 res: 4.67E-02 3.07E-02 5.52E-02 4.44E-02 4.53E-02 2.23E-02 3.00E-02 2.06E-02 res: 1.05E-02 5.03E-03 ene: 1.26E-01 2.95E-01 3.56E-01 6.14E-01 6.98E-01 1.05E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18364 res: 2.36E-06 1.79E-06 3.20E-06 1.64E-05 7.72E-05 4.27E-05 2.80E-05 3.99E-05 res: 5.77E-05 1.26E-04 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18382 res: 2.06E-11 1.52E-11 3.54E-11 4.49E-10 2.46E-09 1.18E-08 1.20E-09 6.77E-09 res: 8.93E-09 9.98E-09 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18396 res: 2.80E-18 3.96E-18 7.32E-18 2.27E-16 2.74E-15 1.97E-12 2.25E-13 2.63E-14 res: 2.87E-14 1.09E-12 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18424 res: 2.80E-18 3.96E-18 7.32E-18 1.73E-18 1.98E-17 1.11E-16 1.38E-17 6.88E-18 res: 9.50E-18 4.36E-16 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18464 res: 2.80E-18 3.96E-18 7.32E-18 1.73E-18 1.98E-17 2.82E-18 1.38E-17 6.88E-18 res: 9.50E-18 2.04E-17 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.2526E-01 2.9433E-01 3.5575E-01 6.1270E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.7001E-01 4.7428E-01 4.9472E-01 8.2934E-01 8.5528E-01 1.3410E+00 1.3465E+00 1.3626E+00 1.3884E+00 1.3802E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7078E-01 1.2293E-01 2.6442E-01 2.0155E-01 2.3495E-01 1.9786E-01 6.1818E-18 1.7104E-01 1.8330E-01 3.0545E-01 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 18476 res: 6.91E-02 3.51E-02 7.75E-02 1.27E-02 4.02E-03 8.77E-03 1.24E-02 5.46E-03 res: 7.01E-03 1.58E-02 ene: 9.90E-02 3.67E-01 5.21E-01 5.29E-01 5.30E-01 6.70E-01 1.28E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18490 res: 1.60E-05 8.61E-06 1.26E-06 1.81E-06 5.25E-06 1.15E-05 4.40E-06 2.31E-06 res: 1.54E-05 5.04E-05 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18502 res: 4.79E-12 9.60E-12 7.39E-13 1.17E-12 8.17E-12 1.40E-11 2.85E-10 5.56E-10 res: 2.14E-09 1.58E-06 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18515 res: 2.28E-18 2.21E-18 5.17E-17 1.61E-18 4.12E-18 3.63E-18 5.98E-14 9.58E-14 res: 1.51E-12 2.26E-08 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18540 res: 2.28E-18 2.21E-18 5.17E-17 1.62E-18 4.12E-18 3.63E-18 1.33E-17 5.92E-16 res: 4.02E-16 1.04E-09 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18575 res: 2.28E-18 2.21E-18 5.17E-17 1.62E-18 4.12E-18 3.63E-18 1.33E-17 4.03E-17 res: 3.65E-17 2.05E-11 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 9.7796E-02 3.6499E-01 5.2078E-01 5.2797E-01 5.2797E-01 6.6575E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.4253E-01 5.2912E-01 7.5169E-01 7.2674E-01 7.2674E-01 7.6429E-01 1.7023E+00 1.7214E+00 1.7214E+00 1.6725E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7266E-01 1.7654E-01 3.6151E-18 2.1242E-01 2.1242E-01 4.7828E-01 6.1935E-18 1.1759E-01 1.1759E-01 2.1308E-01 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 18587 res: 4.29E-02 3.22E-02 3.96E-02 1.47E-02 1.46E-02 2.40E-02 2.45E-02 1.46E-02 res: 1.29E-02 1.31E-02 ene: 1.59E-01 3.03E-01 4.15E-01 5.25E-01 5.77E-01 7.15E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.52E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18601 res: 1.43E-05 1.43E-05 5.57E-06 7.72E-07 3.44E-06 8.44E-06 2.09E-05 1.10E-05 res: 2.27E-05 5.08E-04 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18613 res: 6.54E-12 3.93E-11 7.06E-12 1.70E-12 9.10E-12 1.85E-11 2.80E-09 8.50E-09 res: 2.16E-08 3.84E-06 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18625 res: 3.43E-18 1.52E-17 5.74E-18 8.45E-19 6.32E-18 1.41E-17 1.54E-13 2.44E-12 res: 1.73E-11 8.31E-08 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18650 res: 3.43E-18 1.52E-17 5.74E-18 8.45E-19 6.32E-18 1.41E-17 1.77E-17 1.06E-15 res: 2.65E-14 1.35E-09 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18682 res: 3.43E-18 1.52E-17 5.74E-18 8.45E-19 6.32E-18 1.41E-17 1.77E-17 3.64E-17 res: 3.25E-17 6.49E-11 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.5799E-01 2.9956E-01 4.1388E-01 5.2493E-01 5.7632E-01 7.1329E-01 1.2493E+00 1.3282E+00 1.3613E+00 1.4994E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 3.1048E-01 4.5321E-01 6.0136E-01 7.2308E-01 7.7116E-01 8.6073E-01 1.6336E+00 1.6709E+00 1.7817E+00 1.7143E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.6121E-01 1.8492E-01 1.5478E-01 2.1272E-01 1.6020E-01 3.8032E-01 6.1590E-02 1.2101E-01 5.0299E-05 2.5489E-01 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 18696 res: 2.91E-02 1.27E-02 1.14E-02 5.75E-02 3.53E-02 1.17E-01 9.46E-02 3.41E-02 res: 5.89E-03 8.34E-03 ene: 2.18E-01 2.72E-01 3.11E-01 5.41E-01 6.08E-01 8.40E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18710 res: 1.13E-06 9.89E-07 4.65E-07 1.49E-06 1.55E-05 2.93E-05 3.50E-05 2.24E-05 res: 3.05E-05 6.04E-05 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18726 res: 4.94E-12 2.13E-12 2.15E-12 9.90E-13 1.55E-10 4.90E-10 6.47E-10 5.57E-09 res: 3.80E-09 4.65E-09 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18749 res: 1.10E-16 3.87E-17 4.00E-17 3.71E-17 9.21E-16 1.95E-16 4.86E-14 1.36E-12 res: 9.21E-14 3.12E-12 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18777 res: 7.30E-19 3.87E-17 4.00E-17 3.71E-17 7.03E-18 1.90E-18 2.68E-17 4.19E-17 res: 5.66E-18 1.49E-15 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.1778E-01 2.7084E-01 3.1072E-01 5.3995E-01 6.0539E-01 8.3489E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.8652E-01 4.1176E-01 4.7190E-01 7.4158E-01 7.7569E-01 1.0389E+00 1.5541E+00 1.5579E+00 1.5727E+00 1.5255E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2969E-01 1.6674E-01 2.4049E-01 2.1137E-01 2.2184E-01 2.6740E-01 1.2767E-01 8.6880E-18 1.1726E-01 3.9920E-01 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 18789 res: 4.97E-02 4.21E-02 4.15E-02 1.80E-02 5.27E-03 7.09E-03 3.93E-02 2.87E-02 res: 9.10E-03 1.80E-02 ene: 1.93E-01 2.60E-01 5.07E-01 5.16E-01 5.21E-01 6.57E-01 1.34E+00 1.41E+00 ene: 1.43E+00 1.57E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18801 res: 2.04E-06 7.64E-05 4.96E-06 1.95E-06 1.67E-05 4.51E-05 1.82E-04 9.22E-05 res: 2.37E-04 1.29E-03 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18813 res: 1.40E-11 1.14E-09 4.96E-11 2.25E-11 8.96E-11 5.86E-10 1.95E-07 1.97E-07 res: 1.20E-07 1.91E-04 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18825 res: 8.79E-18 5.93E-16 2.64E-17 7.71E-18 2.32E-16 3.77E-16 9.96E-11 3.45E-11 res: 3.64E-10 5.86E-05 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18849 res: 8.69E-18 5.27E-18 2.64E-17 7.56E-18 2.84E-18 4.53E-18 2.99E-14 3.64E-13 res: 1.36E-12 1.85E-05 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18874 res: 8.69E-18 5.26E-18 2.64E-17 7.56E-18 2.84E-18 4.53E-18 4.07E-17 1.28E-15 res: 3.41E-15 8.15E-06 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18906 res: 8.69E-18 5.26E-18 2.64E-17 7.56E-18 2.84E-18 4.53E-18 4.07E-17 3.11E-17 res: 2.18E-17 4.00E-06 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.9207E-01 2.4665E-01 5.0706E-01 5.1591E-01 5.1591E-01 6.5380E-01 1.3244E+00 1.4027E+00 1.4027E+00 1.5497E+00 mean kinetic energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 3.5759E-01 3.8452E-01 7.3720E-01 7.1197E-01 7.1197E-01 7.4944E-01 1.8061E+00 1.8471E+00 1.8471E+00 1.7627E+00 mean non-local energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.3093E-01 2.2219E-01 5.6763E-18 2.1347E-01 2.1347E-01 4.8092E-01 4.5329E-17 5.8180E-17 4.3866E-17 3.4779E-01 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 18920 res: 5.93E-02 6.16E-02 4.65E-02 3.16E-02 4.03E-02 2.87E-02 1.70E-02 2.15E-02 res: 2.32E-02 9.66E-03 ene: -4.71E-02 5.13E-01 5.65E-01 7.35E-01 7.76E-01 8.31E-01 9.84E-01 1.03E+00 ene: 1.10E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18936 res: 1.33E-05 7.96E-06 4.71E-05 1.14E-04 4.96E-05 2.36E-05 1.24E-04 1.80E-05 res: 1.83E-04 1.13E-04 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18950 res: 1.99E-10 1.08E-10 6.99E-10 2.08E-09 1.11E-09 2.45E-10 8.75E-09 1.42E-09 res: 5.66E-08 1.01E-04 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18964 res: 1.34E-17 1.17E-16 1.32E-15 4.22E-14 6.75E-14 1.59E-14 1.06E-12 3.61E-13 res: 2.62E-12 3.08E-06 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 18986 res: 1.34E-17 9.52E-19 1.14E-17 1.38E-17 3.02E-17 3.43E-17 1.94E-16 9.31E-18 res: 4.20E-15 3.34E-06 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19021 res: 1.34E-17 9.52E-19 1.14E-17 1.38E-17 3.02E-17 3.43E-17 4.09E-18 9.30E-18 res: 4.48E-17 1.09E-07 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -4.8433E-02 5.1192E-01 5.6133E-01 7.2746E-01 7.7261E-01 8.2938E-01 9.7756E-01 1.0294E+00 1.0858E+00 1.2394E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 8.5996E-02 7.2358E-01 7.4332E-01 9.5121E-01 1.0138E+00 1.0227E+00 1.2594E+00 1.3107E+00 1.3205E+00 1.5133E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7825E-01 1.1141E-01 2.3832E-01 2.1897E-01 7.7505E-02 2.8359E-01 1.8676E-01 1.4354E-01 1.5536E-01 4.2882E-02 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 19035 res: 6.82E-02 6.27E-02 5.24E-02 2.96E-02 3.18E-02 3.42E-02 3.28E-02 3.00E-02 res: 2.36E-02 1.42E-02 ene: 2.61E-03 3.92E-01 5.29E-01 6.54E-01 7.80E-01 8.92E-01 9.30E-01 1.05E+00 ene: 1.15E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19051 res: 2.05E-06 8.02E-06 1.56E-06 1.03E-05 6.87E-06 6.74E-06 2.36E-05 7.04E-06 res: 1.84E-05 5.35E-05 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19065 res: 6.77E-12 5.09E-11 1.13E-11 1.11E-10 6.57E-11 4.04E-10 1.78E-09 9.71E-11 res: 1.87E-09 3.57E-09 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19081 res: 9.89E-19 1.41E-17 5.02E-18 9.46E-17 2.68E-16 5.77E-15 8.49E-14 1.56E-14 res: 3.59E-14 3.56E-12 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19109 res: 9.89E-19 1.41E-17 5.02E-18 9.46E-17 6.59E-18 1.61E-17 6.05E-18 1.12E-17 res: 1.17E-17 1.46E-15 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.0164E-03 3.9041E-01 5.2833E-01 6.5188E-01 7.7792E-01 8.9111E-01 9.2760E-01 1.0450E+00 1.1514E+00 1.2124E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.3930E-01 5.7186E-01 7.1231E-01 8.5792E-01 1.0073E+00 1.1364E+00 1.1683E+00 1.3005E+00 1.3982E+00 1.4514E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7748E-01 1.5338E-01 2.0681E-01 2.0888E-01 1.6077E-01 2.1078E-01 1.7870E-01 1.9450E-01 1.2548E-01 1.6777E-01 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 19121 res: 6.12E-02 5.30E-02 6.47E-02 4.24E-02 2.55E-02 3.93E-02 2.08E-02 2.99E-02 res: 1.50E-02 1.22E-02 ene: 7.27E-02 2.70E-01 5.32E-01 5.95E-01 7.84E-01 8.53E-01 1.01E+00 1.09E+00 ene: 1.14E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19137 res: 1.05E-06 1.97E-05 3.81E-05 2.29E-05 5.81E-06 3.76E-05 1.08E-05 2.63E-04 res: 1.53E-04 1.29E-04 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19153 res: 9.42E-12 4.22E-10 8.35E-10 4.06E-10 1.50E-10 1.48E-09 2.94E-09 5.63E-08 res: 4.70E-10 2.70E-08 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19169 res: 9.40E-19 5.58E-17 2.65E-16 1.44E-16 1.56E-16 4.26E-15 4.44E-13 1.78E-11 res: 3.86E-15 5.11E-11 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19198 res: 9.40E-19 5.58E-17 2.18E-18 1.20E-18 1.82E-18 6.01E-17 4.22E-17 2.50E-16 res: 3.02E-17 5.66E-14 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19234 res: 9.40E-19 5.58E-17 2.18E-18 1.20E-18 1.82E-18 6.01E-17 4.22E-17 7.09E-18 res: 3.02E-17 1.20E-16 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 7.2009E-02 2.6827E-01 5.2953E-01 5.9353E-01 7.8350E-01 8.5002E-01 1.0129E+00 1.0724E+00 1.1325E+00 1.2678E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.1386E-01 4.3004E-01 7.1616E-01 7.8771E-01 1.0066E+00 1.0872E+00 1.2924E+00 1.2984E+00 1.3351E+00 1.6236E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7408E-01 1.7307E-01 1.8633E-01 2.2324E-01 1.9343E-01 1.7869E-01 2.1312E-01 1.9833E-01 9.9464E-02 8.4121E-02 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 19246 res: 3.96E-02 6.88E-02 8.62E-02 4.25E-02 4.14E-02 3.19E-02 2.78E-02 2.67E-02 res: 1.27E-02 5.60E-03 ene: 1.55E-01 1.69E-01 5.44E-01 5.62E-01 7.97E-01 8.26E-01 1.05E+00 1.11E+00 ene: 1.16E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19260 res: 3.32E-06 4.58E-06 3.52E-06 1.53E-05 3.80E-06 4.10E-05 1.75E-05 6.80E-06 res: 5.36E-06 4.88E-05 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19278 res: 1.77E-11 1.94E-11 1.74E-11 6.72E-11 4.04E-11 5.40E-10 1.63E-09 1.07E-09 res: 1.47E-09 9.37E-10 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19296 res: 2.58E-16 2.61E-16 2.62E-18 1.06E-17 5.05E-17 7.43E-16 7.20E-14 8.02E-15 res: 3.35E-14 9.81E-14 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19330 res: 6.79E-19 6.16E-19 2.62E-18 1.06E-17 5.05E-17 1.04E-17 6.60E-17 3.47E-17 res: 4.86E-17 5.51E-17 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.5390E-01 1.6841E-01 5.4336E-01 5.5996E-01 7.9576E-01 8.2097E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.0198E-01 3.1995E-01 7.4137E-01 7.4197E-01 1.0202E+00 1.0507E+00 1.3204E+00 1.2798E+00 1.4614E+00 1.5143E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1043E-01 2.4066E-01 9.8103E-02 3.1433E-01 2.2019E-01 1.6008E-01 3.1143E-01 2.5481E-02 1.1185E-01 1.3412E-01 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 19342 res: 9.32E-02 3.25E-02 7.93E-02 2.81E-02 4.99E-02 8.73E-02 8.77E-02 4.52E-02 res: 3.18E-02 1.19E-02 ene: 2.03E-02 4.51E-01 5.04E-01 5.52E-01 7.08E-01 7.90E-01 1.05E+00 1.20E+00 ene: 1.26E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19354 res: 1.48E-05 4.82E-05 3.66E-05 7.94E-05 4.37E-05 1.13E-04 6.16E-05 2.06E-04 res: 3.00E-04 4.85E-03 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19368 res: 2.53E-10 1.78E-09 2.48E-10 1.13E-09 1.68E-09 1.32E-08 1.19E-07 6.33E-07 res: 4.61E-06 1.79E-05 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19382 res: 1.48E-16 1.49E-15 3.86E-16 1.16E-15 1.48E-15 2.29E-14 1.70E-11 3.78E-11 res: 5.74E-09 3.69E-08 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19407 res: 1.14E-18 9.57E-18 3.39E-18 7.06E-18 1.31E-17 5.87E-18 5.14E-16 1.32E-14 res: 1.35E-10 1.08E-09 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19437 res: 1.14E-18 9.57E-18 3.39E-18 7.06E-18 1.31E-17 5.87E-18 6.17E-17 3.37E-17 res: 1.77E-13 9.61E-11 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.9019E-02 4.4765E-01 4.9930E-01 5.4656E-01 7.0513E-01 7.8015E-01 1.0466E+00 1.1917E+00 1.2495E+00 1.3156E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.5658E-01 6.5055E-01 6.7026E-01 7.2826E-01 9.4420E-01 9.4490E-01 1.3213E+00 1.5467E+00 1.5646E+00 1.5683E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7782E-01 1.0989E-01 2.0369E-01 2.4275E-01 9.4545E-02 3.6842E-01 1.4661E-01 1.5204E-01 1.7517E-01 3.3200E-02 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 19449 res: 5.94E-02 2.95E-02 3.44E-02 6.47E-02 3.76E-02 3.14E-02 4.66E-02 3.38E-02 res: 1.56E-02 1.14E-02 ene: 8.24E-02 3.39E-01 4.68E-01 4.92E-01 7.34E-01 8.79E-01 9.90E-01 1.21E+00 ene: 1.29E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19463 res: 6.95E-06 4.41E-06 8.60E-06 3.66E-05 6.57E-05 2.06E-04 1.46E-04 1.73E-05 res: 6.34E-05 1.72E-04 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19477 res: 6.40E-11 5.38E-11 1.24E-10 4.08E-10 1.56E-09 7.70E-09 6.32E-09 3.12E-09 res: 6.06E-08 1.08E-07 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19491 res: 1.04E-17 1.63E-17 5.13E-17 1.72E-16 2.53E-15 7.78E-14 4.87E-13 5.57E-13 res: 1.03E-10 1.98E-10 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19516 res: 1.04E-17 1.63E-17 5.13E-17 1.34E-18 2.76E-17 4.47E-17 2.62E-17 1.52E-16 res: 9.26E-14 8.18E-13 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19548 res: 1.04E-17 1.63E-17 5.13E-17 1.34E-18 2.76E-17 4.47E-17 2.62E-17 1.56E-17 res: 1.67E-16 2.38E-15 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 8.1695E-02 3.3883E-01 4.6749E-01 4.8957E-01 7.3031E-01 8.6355E-01 9.8263E-01 1.2049E+00 1.2856E+00 1.3036E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.2479E-01 5.1397E-01 6.5197E-01 6.5591E-01 9.5055E-01 1.0853E+00 1.2480E+00 1.5346E+00 1.4989E+00 1.6829E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7326E-01 1.5164E-01 9.4490E-02 3.3535E-01 1.6576E-01 2.6903E-01 1.7457E-01 2.1655E-01 4.0645E-02 5.1459E-02 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 19560 res: 2.90E-02 1.61E-02 2.24E-02 2.10E-02 5.14E-02 2.43E-02 3.11E-02 1.82E-02 res: 3.12E-02 8.59E-03 ene: 1.64E-01 2.30E-01 4.31E-01 4.98E-01 7.56E-01 9.35E-01 1.00E+00 1.16E+00 ene: 1.24E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19574 res: 1.68E-06 3.49E-06 9.15E-06 2.32E-05 3.66E-05 3.16E-05 1.54E-06 2.08E-05 res: 2.99E-05 7.50E-05 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19590 res: 9.28E-12 2.07E-11 5.87E-11 1.40E-10 3.90E-10 1.03E-09 9.10E-11 4.80E-09 res: 3.14E-09 8.74E-09 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19608 res: 1.07E-16 2.94E-16 7.51E-18 2.17E-17 1.78E-16 1.06E-14 4.08E-15 1.82E-13 res: 6.05E-13 3.61E-12 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19635 res: 4.53E-19 1.33E-18 7.51E-18 2.17E-17 1.43E-18 1.32E-17 1.48E-17 6.63E-18 res: 1.61E-16 2.44E-15 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.6338E-01 2.2988E-01 4.2966E-01 4.9560E-01 7.5172E-01 9.3247E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2812E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.1285E-01 3.8686E-01 6.0048E-01 6.6911E-01 9.6100E-01 1.1815E+00 1.2586E+00 1.4668E+00 1.4943E+00 1.5141E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.5910E-01 1.8123E-01 1.7450E-01 2.6197E-01 2.0276E-01 1.7191E-01 1.8108E-01 1.6487E-01 1.7396E-01 4.8174E-02 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 19647 res: 4.17E-02 1.35E-02 4.16E-02 4.34E-02 6.41E-02 7.25E-02 3.23E-02 2.32E-02 res: 3.19E-02 1.69E-02 ene: 1.36E-01 2.63E-01 4.06E-01 5.32E-01 7.87E-01 9.09E-01 1.04E+00 1.13E+00 ene: 1.20E+00 1.34E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19661 res: 6.52E-06 1.28E-06 7.11E-06 3.58E-05 3.43E-06 3.24E-05 2.13E-04 5.61E-05 res: 1.13E-04 1.96E-04 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19679 res: 4.66E-10 4.80E-11 6.63E-10 4.78E-09 8.34E-10 1.27E-08 1.53E-07 8.36E-08 res: 2.42E-07 7.54E-07 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19695 res: 1.08E-16 1.33E-17 1.73E-16 9.62E-16 6.49E-16 7.13E-14 2.78E-12 6.58E-12 res: 5.02E-12 2.61E-10 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19719 res: 4.09E-19 1.33E-17 8.55E-19 5.85E-18 1.32E-17 9.00E-17 7.88E-17 1.46E-15 res: 3.54E-16 2.51E-12 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19754 res: 4.09E-19 1.33E-17 8.55E-19 5.85E-18 1.32E-17 9.00E-17 7.88E-17 2.97E-17 res: 1.56E-17 1.22E-15 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.3476E-01 2.6267E-01 4.0479E-01 5.2843E-01 7.8656E-01 9.0728E-01 1.0286E+00 1.1292E+00 1.1970E+00 1.2854E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.8100E-01 4.2653E-01 5.6613E-01 7.1061E-01 9.9926E-01 1.1512E+00 1.2993E+00 1.4299E+00 1.4783E+00 1.5171E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.6863E-01 1.6437E-01 2.0752E-01 2.3746E-01 2.1339E-01 1.4642E-01 1.7790E-01 1.6124E-01 1.3137E-01 8.5360E-02 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 19764 res: 6.69E-02 1.44E-02 8.68E-02 4.34E-02 3.58E-02 2.92E-02 3.99E-02 2.65E-02 res: 2.11E-02 2.03E-02 ene: 5.99E-02 3.59E-01 4.21E-01 5.85E-01 8.40E-01 8.81E-01 9.35E-01 1.14E+00 ene: 1.21E+00 1.34E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19778 res: 7.21E-06 1.26E-06 3.45E-05 6.49E-05 7.26E-05 1.26E-04 1.51E-04 1.11E-04 res: 2.70E-04 1.30E-03 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.29E-01 1.13E+00 ene: 1.18E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19794 res: 2.16E-10 3.26E-11 9.91E-10 1.89E-09 6.01E-09 2.09E-08 1.82E-08 2.86E-07 res: 9.98E-08 3.89E-06 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19808 res: 1.40E-16 2.89E-17 1.09E-15 2.68E-15 1.34E-13 5.12E-13 8.78E-13 3.32E-11 res: 6.85E-12 1.02E-09 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19830 res: 7.72E-19 2.89E-17 6.52E-18 2.14E-17 1.43E-18 1.31E-17 7.16E-17 8.94E-15 res: 6.19E-15 3.46E-11 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19862 res: 7.72E-19 2.89E-17 6.52E-18 2.14E-17 1.43E-18 1.31E-17 7.16E-17 2.51E-17 res: 3.62E-17 5.00E-13 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 5.8904E-02 3.5818E-01 4.1821E-01 5.8123E-01 8.3475E-01 8.7562E-01 9.2850E-01 1.1283E+00 1.1823E+00 1.3107E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.9937E-01 5.4759E-01 5.6714E-01 7.7300E-01 1.0610E+00 1.1323E+00 1.1497E+00 1.4347E+00 1.4366E+00 1.6087E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7530E-01 1.1723E-01 2.5211E-01 2.1978E-01 2.1886E-01 7.8747E-02 2.6130E-01 1.1727E-01 2.3654E-01 2.9418E-02 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 19874 res: 5.29E-02 1.77E-02 4.05E-02 5.76E-03 2.87E-02 1.36E-02 1.79E-02 2.36E-02 res: 1.65E-02 6.18E-03 ene: 1.11E-01 3.79E-01 4.10E-01 4.70E-01 6.67E-01 7.58E-01 1.14E+00 1.32E+00 ene: 1.34E+00 1.47E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19888 res: 1.91E-06 2.76E-05 6.82E-06 4.17E-05 1.04E-05 1.10E-04 8.86E-05 5.76E-05 res: 1.61E-04 8.35E-04 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19902 res: 1.86E-11 2.97E-10 9.83E-11 4.17E-10 6.64E-11 1.30E-09 1.34E-08 1.15E-07 res: 2.01E-07 1.27E-05 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19914 res: 1.93E-18 6.77E-17 3.23E-17 1.13E-16 2.96E-17 8.99E-16 1.56E-13 1.26E-10 res: 5.13E-10 3.53E-07 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19940 res: 1.93E-18 6.76E-17 3.23E-17 9.05E-19 2.96E-17 5.78E-18 7.95E-17 1.35E-13 res: 5.94E-13 9.77E-09 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 19968 res: 1.93E-18 6.76E-17 3.23E-17 9.05E-19 2.96E-17 5.78E-18 7.95E-17 2.02E-16 res: 1.79E-15 2.90E-10 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20002 res: 1.93E-18 6.76E-17 3.23E-17 9.05E-19 2.96E-17 5.78E-18 7.95E-17 3.74E-17 res: 1.56E-17 8.33E-12 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.1095E-01 3.7671E-01 4.0900E-01 4.6666E-01 6.6534E-01 7.4723E-01 1.1301E+00 1.3154E+00 1.3361E+00 1.4498E+00 mean kinetic energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 2.5681E-01 5.4342E-01 6.0717E-01 6.2536E-01 9.0165E-01 8.9961E-01 1.4302E+00 1.7266E+00 1.7257E+00 1.6858E+00 mean non-local energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.7081E-01 1.5687E-01 1.0998E-01 3.0493E-01 1.0220E-01 3.9314E-01 1.2915E-01 6.7948E-02 1.1127E-01 4.5093E-02 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 20014 res: 2.92E-02 1.95E-02 1.77E-02 3.12E-02 5.56E-02 3.32E-02 3.50E-02 4.12E-02 res: 1.75E-02 2.04E-02 ene: 1.85E-01 3.09E-01 3.33E-01 4.58E-01 7.09E-01 8.48E-01 1.09E+00 1.21E+00 ene: 1.35E+00 1.49E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20028 res: 3.01E-06 1.76E-06 6.71E-06 7.86E-06 2.19E-05 1.54E-05 1.27E-04 1.66E-04 res: 9.93E-05 7.63E-04 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20048 res: 1.78E-11 1.00E-09 5.53E-09 1.23E-10 2.61E-10 5.78E-10 2.75E-08 6.17E-08 res: 2.13E-08 4.29E-06 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20062 res: 3.86E-18 4.51E-16 2.94E-15 8.33E-17 2.17E-16 2.12E-15 3.02E-12 2.51E-12 res: 2.68E-11 3.43E-08 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20088 res: 3.86E-18 1.71E-18 9.55E-18 8.33E-17 1.31E-18 1.41E-17 3.06E-16 1.52E-16 res: 2.53E-14 8.94E-10 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20121 res: 3.86E-18 1.71E-18 9.55E-18 8.33E-17 1.31E-18 1.41E-17 1.57E-17 1.48E-17 res: 4.27E-17 9.92E-12 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.8422E-01 3.0886E-01 3.3178E-01 4.5652E-01 7.0648E-01 8.4374E-01 1.0855E+00 1.1985E+00 1.3376E+00 1.4511E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 3.3872E-01 4.7854E-01 4.8672E-01 6.2139E-01 9.2003E-01 1.0519E+00 1.3559E+00 1.5155E+00 1.6852E+00 1.7100E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.5733E-01 1.0576E-01 2.4650E-01 2.6285E-01 1.6917E-01 2.8408E-01 1.3608E-01 1.2166E-01 1.0578E-01 1.0854E-01 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 20135 res: 3.40E-02 5.97E-03 3.43E-02 4.75E-02 4.25E-02 2.71E-02 2.06E-02 2.05E-02 res: 2.46E-02 1.20E-02 ene: 2.16E-01 2.57E-01 3.18E-01 4.85E-01 7.48E-01 9.84E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.38E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20151 res: 3.66E-06 3.16E-06 6.89E-06 1.23E-05 4.12E-05 3.94E-06 4.18E-05 3.44E-05 res: 1.43E-06 1.21E-05 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20167 res: 8.12E-12 6.63E-12 1.32E-11 3.26E-11 1.36E-10 4.09E-11 5.37E-10 1.23E-10 res: 4.69E-11 2.29E-09 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20189 res: 1.20E-16 1.03E-16 2.00E-16 3.48E-18 4.94E-17 6.67E-16 1.02E-14 1.96E-14 res: 1.48E-14 3.19E-12 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20221 res: 5.32E-19 4.69E-19 8.92E-19 3.48E-18 4.94E-17 7.71E-18 9.10E-18 4.74E-17 res: 1.93E-17 4.48E-15 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.1533E-01 2.5639E-01 3.1698E-01 4.8349E-01 7.4142E-01 9.8320E-01 1.0393E+00 1.0768E+00 1.2802E+00 1.3739E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.6993E-01 4.2988E-01 4.5334E-01 6.5314E-01 9.4313E-01 1.2301E+00 1.2974E+00 1.3307E+00 1.6143E+00 1.5423E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.5248E-01 1.2777E-01 2.6240E-01 2.5113E-01 2.0934E-01 1.9207E-01 6.5456E-02 2.2537E-01 7.5940E-02 3.1065E-01 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 20233 res: 3.39E-02 7.99E-03 1.98E-02 3.70E-02 7.82E-03 3.56E-02 1.86E-02 2.19E-02 res: 1.41E-02 1.79E-02 ene: 2.05E-01 2.63E-01 3.97E-01 4.56E-01 6.54E-01 7.39E-01 1.24E+00 1.25E+00 ene: 1.42E+00 1.56E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20245 res: 2.38E-06 2.63E-05 6.81E-06 1.71E-05 1.21E-05 2.43E-05 2.49E-05 1.65E-04 res: 2.00E-04 2.52E-03 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.54E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20267 res: 1.74E-09 1.34E-10 4.56E-09 1.56E-08 5.05E-11 2.24E-10 1.08E-07 2.53E-08 res: 5.66E-07 2.09E-05 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20279 res: 5.75E-16 6.47E-17 1.22E-15 3.49E-15 2.96E-17 1.50E-16 5.31E-12 9.92E-13 res: 6.01E-10 1.21E-06 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20303 res: 1.25E-18 6.47E-17 4.52E-18 1.14E-17 2.96E-17 7.73E-19 5.89E-16 1.57E-16 res: 1.61E-12 1.01E-07 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20335 res: 1.25E-18 6.47E-17 4.52E-18 1.14E-17 2.96E-17 7.73E-19 7.08E-17 2.07E-17 res: 3.68E-15 3.53E-08 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.0492E-01 2.5960E-01 3.9607E-01 4.5405E-01 6.5256E-01 7.3636E-01 1.2311E+00 1.2379E+00 1.4072E+00 1.5339E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 3.7205E-01 3.9840E-01 5.9275E-01 6.0990E-01 8.8672E-01 8.8333E-01 1.5916E+00 1.5480E+00 1.8590E+00 1.7745E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.3030E-01 2.1390E-01 1.0984E-01 2.9545E-01 1.0344E-01 3.9864E-01 1.3047E-01 5.3384E-02 4.2153E-15 2.8153E-01 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 20347 res: 3.68E-02 1.11E-02 1.51E-02 4.21E-02 2.44E-02 3.64E-02 4.88E-02 2.36E-02 res: 1.88E-02 2.10E-02 ene: 1.51E-01 3.20E-01 3.76E-01 4.32E-01 8.39E-01 8.98E-01 9.46E-01 1.18E+00 ene: 1.33E+00 1.42E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20361 res: 1.98E-05 1.47E-05 1.32E-05 1.40E-04 5.03E-05 3.07E-04 1.24E-04 2.10E-04 res: 1.48E-04 3.78E-04 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20377 res: 2.30E-10 2.80E-10 2.44E-10 2.05E-09 1.50E-09 1.05E-08 2.03E-09 2.58E-08 res: 7.84E-08 9.98E-07 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20395 res: 2.66E-15 6.59E-17 5.84E-17 4.17E-16 2.26E-15 2.22E-14 1.48E-14 9.31E-12 res: 5.35E-11 4.67E-08 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20421 res: 1.96E-17 6.58E-17 5.84E-17 3.32E-18 1.57E-17 1.56E-17 1.80E-17 5.52E-16 res: 1.96E-13 2.29E-10 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20453 res: 1.96E-17 6.58E-17 5.84E-17 3.32E-18 1.57E-17 1.56E-17 1.80E-17 1.45E-17 res: 2.12E-16 1.16E-11 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.5019E-01 3.1957E-01 3.7484E-01 4.2448E-01 8.3262E-01 8.7683E-01 9.3984E-01 1.1685E+00 1.3155E+00 1.4103E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.9980E-01 5.0409E-01 5.2846E-01 5.8022E-01 1.0946E+00 1.1012E+00 1.1680E+00 1.4719E+00 1.6926E+00 1.6485E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.6600E-01 1.1826E-01 1.6987E-01 3.1960E-01 9.1267E-02 3.0244E-01 2.0538E-01 1.3669E-01 9.0319E-02 1.0264E-01 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 20467 res: 2.74E-02 2.96E-02 5.07E-02 2.65E-02 7.24E-02 2.33E-02 1.76E-02 6.03E-02 res: 4.87E-02 1.33E-02 ene: 2.31E-01 2.42E-01 3.66E-01 3.98E-01 8.67E-01 8.97E-01 9.97E-01 1.06E+00 ene: 1.35E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20483 res: 7.40E-07 2.10E-06 2.16E-06 3.51E-06 4.84E-06 2.18E-05 4.24E-05 3.09E-05 res: 3.74E-05 1.84E-04 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20499 res: 2.99E-12 5.27E-12 2.69E-12 9.94E-12 1.14E-10 7.52E-10 3.48E-09 2.45E-09 res: 5.86E-08 2.57E-06 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20515 res: 1.36E-18 9.38E-19 1.14E-18 2.55E-18 9.74E-16 7.00E-15 1.81E-13 2.70E-13 res: 6.86E-11 1.17E-08 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20543 res: 1.36E-18 9.38E-19 1.14E-18 2.55E-18 8.49E-18 7.48E-17 5.64E-18 1.82E-17 res: 5.11E-14 2.54E-10 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.3033E-01 2.4173E-01 3.6512E-01 3.9740E-01 8.6593E-01 8.9340E-01 9.9214E-01 1.0512E+00 1.3483E+00 1.4364E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.8976E-01 4.0432E-01 5.3384E-01 5.3681E-01 1.1096E+00 1.1334E+00 1.2460E+00 1.2778E+00 1.7271E+00 1.6750E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1183E-01 1.9665E-01 8.9781E-02 3.9141E-01 2.0691E-01 1.4226E-01 1.6237E-01 2.2601E-01 1.0742E-01 3.3900E-02 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 20559 res: 2.02E-02 8.51E-03 2.60E-03 5.35E-02 5.91E-02 2.56E-02 1.64E-02 2.18E-02 res: 2.25E-02 1.28E-02 ene: 2.44E-01 2.98E-01 3.07E-01 3.78E-01 8.23E-01 8.80E-01 1.03E+00 1.08E+00 ene: 1.42E+00 1.57E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20579 res: 1.38E-06 2.74E-05 5.43E-06 6.94E-06 2.34E-05 5.49E-05 5.17E-06 1.02E-04 res: 1.28E-04 4.45E-04 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.56E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20603 res: 4.80E-10 3.36E-09 5.71E-10 1.96E-09 3.72E-10 8.81E-10 1.39E-10 5.49E-09 res: 2.19E-07 9.79E-05 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20619 res: 7.42E-17 1.10E-15 2.60E-16 7.19E-16 6.91E-16 2.74E-15 1.26E-14 3.34E-13 res: 1.22E-09 7.48E-06 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20648 res: 7.34E-17 3.58E-18 6.10E-19 3.09E-18 7.33E-18 4.03E-17 9.96E-18 2.68E-17 res: 2.22E-12 1.98E-06 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.4351E-01 2.9608E-01 3.0668E-01 3.7605E-01 8.2059E-01 8.7593E-01 1.0269E+00 1.0700E+00 1.4156E+00 1.5540E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 4.1546E-01 4.3915E-01 4.8957E-01 5.0552E-01 1.0782E+00 1.0809E+00 1.2826E+00 1.3079E+00 1.8816E+00 1.8449E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2850E-01 1.5750E-01 1.1836E-01 3.8522E-01 9.3386E-02 3.2987E-01 6.7565E-02 2.5310E-01 2.6845E-12 1.1525E-01 **** In vtorho for isppol= 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 20654 res: 4.01E-02 4.23E-02 4.51E-03 7.65E-03 1.19E-02 8.72E-03 9.52E-03 1.38E-02 res: 9.53E-03 1.77E-02 ene: -1.05E-01 8.00E-01 8.01E-01 8.14E-01 8.34E-01 8.35E-01 8.48E-01 9.44E-01 ene: 1.07E+00 1.13E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20660 res: 4.42E-04 1.60E-06 1.06E-05 2.86E-04 6.69E-07 1.75E-05 4.35E-04 3.05E-04 res: 2.83E-04 5.84E-03 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.07E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20674 res: 1.02E-07 1.04E-10 8.13E-09 3.22E-07 5.30E-11 1.27E-08 1.50E-07 1.52E-07 res: 1.76E-08 6.11E-05 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20690 res: 3.59E-12 7.00E-15 1.40E-12 3.49E-11 3.83E-15 6.22E-12 1.60E-11 6.22E-11 res: 9.22E-11 7.08E-08 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20705 res: 7.49E-17 1.31E-15 1.47E-16 2.83E-15 1.40E-15 3.35E-16 1.90E-15 1.24E-15 res: 1.78E-13 9.91E-11 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20736 res: 7.49E-17 1.88E-17 3.57E-18 3.55E-17 7.67E-17 1.64E-17 6.56E-17 9.90E-18 res: 2.67E-15 7.94E-13 ene: -1.18E-01 8.00E-01 8.00E-01 8.00E-01 8.34E-01 8.34E-01 8.34E-01 9.35E-01 ene: 1.06E+00 1.06E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -1.1812E-01 7.9955E-01 7.9955E-01 7.9955E-01 8.3374E-01 8.3374E-01 8.3374E-01 9.3535E-01 1.0565E+00 1.0565E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.8028E-02 1.0938E+00 1.0938E+00 1.0938E+00 1.0740E+00 1.0740E+00 1.0740E+00 1.0554E+00 1.4756E+00 1.4756E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7116E-01 9.7160E-18 2.7966E-18 1.8819E-17 3.7592E-01 3.7592E-01 3.7592E-01 4.8428E-18 4.4120E-13 6.2274E-14 Non-SCF iterations; k pt # 2 k= 0.10000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 20740 res: 3.78E-02 5.05E-02 5.49E-03 2.08E-02 1.65E-02 1.33E-02 5.10E-03 1.17E-02 res: 8.26E-03 8.87E-03 ene: -9.94E-02 6.76E-01 7.66E-01 7.76E-01 8.74E-01 8.89E-01 8.93E-01 1.01E+00 ene: 1.02E+00 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20748 res: 8.49E-05 2.68E-04 1.56E-06 2.67E-04 2.11E-04 9.14E-06 1.92E-04 3.42E-05 res: 2.35E-04 5.23E-04 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20756 res: 1.29E-08 9.21E-08 1.05E-10 1.79E-07 3.91E-08 6.71E-11 1.63E-08 1.61E-08 res: 3.31E-07 1.04E-06 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20768 res: 3.20E-14 5.99E-13 2.59E-14 1.17E-11 2.14E-13 9.48E-15 1.42E-13 8.53E-11 res: 1.12E-08 8.50E-09 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20781 res: 9.78E-17 2.84E-17 2.06E-15 1.20E-16 3.01E-17 1.46E-17 1.78E-17 8.15E-13 res: 1.62E-11 2.29E-10 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20808 res: 9.78E-17 2.84E-17 2.94E-18 7.00E-18 3.01E-17 1.47E-17 1.78E-17 1.55E-14 res: 3.93E-13 1.78E-12 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20836 res: 9.78E-17 2.84E-17 2.94E-18 7.00E-18 3.01E-17 1.47E-17 1.78E-17 1.35E-16 res: 5.45E-16 4.86E-14 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20870 res: 9.78E-17 2.84E-17 2.94E-18 7.00E-18 3.01E-17 1.47E-17 1.78E-17 6.75E-17 res: 3.87E-17 3.88E-16 ene: -1.06E-01 6.62E-01 7.66E-01 7.66E-01 8.67E-01 8.88E-01 8.88E-01 1.01E+00 ene: 1.01E+00 1.03E+00 eigenvalues (hartree) for 10 bands after 8 non-SCF iterations with 4 CG line minimizations -1.0647E-01 6.6233E-01 7.6580E-01 7.6580E-01 8.6666E-01 8.8792E-01 8.8792E-01 1.0133E+00 1.0133E+00 1.0349E+00 mean kinetic energy (hartree) for 10 bands after 8 non-SCF iterations with 4 CG line minimizations 2.6347E-02 8.9371E-01 1.0209E+00 1.0209E+00 1.0664E+00 1.1633E+00 1.1633E+00 1.3306E+00 1.3306E+00 1.2124E+00 mean non-local energy (hartree) for 10 bands after 8 non-SCF iterations with 4 CG line minimizations 1.7699E-01 1.4066E-01 1.5139E-01 1.5139E-01 2.2944E-01 2.3769E-01 2.3769E-01 2.0498E-02 2.0498E-02 5.3717E-02 Non-SCF iterations; k pt # 3 k= 0.20000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 20876 res: 5.44E-02 7.16E-02 7.29E-03 3.13E-02 2.10E-02 1.42E-02 8.41E-03 9.66E-03 res: 1.14E-02 8.68E-03 ene: -7.26E-02 5.15E-01 7.31E-01 7.36E-01 8.66E-01 9.07E-01 9.17E-01 9.97E-01 ene: 1.00E+00 1.07E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20886 res: 3.16E-05 1.07E-04 4.51E-07 1.17E-04 2.59E-04 4.25E-06 3.34E-04 6.41E-06 res: 1.84E-04 4.25E-04 ene: -7.59E-02 5.09E-01 7.31E-01 7.31E-01 8.56E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20900 res: 6.92E-09 3.48E-08 5.78E-12 6.77E-08 3.11E-07 5.37E-11 2.28E-07 9.03E-11 res: 6.27E-08 4.67E-08 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20914 res: 7.05E-15 7.19E-15 2.89E-16 1.30E-13 2.42E-12 7.16E-15 6.62E-12 1.40E-13 res: 5.83E-13 3.94E-12 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20930 res: 5.29E-18 3.47E-18 1.39E-17 4.12E-17 2.83E-16 2.97E-17 2.03E-17 3.94E-17 res: 1.97E-16 1.06E-14 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20968 res: 5.29E-18 3.47E-18 1.39E-17 4.12E-17 1.11E-17 3.04E-17 1.95E-17 3.95E-17 res: 2.20E-17 8.02E-18 ene: -7.59E-02 5.08E-01 7.31E-01 7.31E-01 8.55E-01 9.06E-01 9.06E-01 9.96E-01 ene: 9.96E-01 1.05E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -7.5896E-02 5.0848E-01 7.3078E-01 7.3078E-01 8.5545E-01 9.0569E-01 9.0569E-01 9.9596E-01 9.9596E-01 1.0490E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 5.8273E-02 7.0676E-01 9.8184E-01 9.8184E-01 1.0159E+00 1.2070E+00 1.2070E+00 1.2710E+00 1.2710E+00 1.1914E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7736E-01 1.5381E-01 1.7735E-01 1.7735E-01 2.4786E-01 1.9049E-01 1.9049E-01 5.3771E-02 5.3771E-02 1.5982E-01 Non-SCF iterations; k pt # 4 k= 0.30000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 20976 res: 6.68E-02 6.83E-02 7.12E-03 3.11E-02 1.99E-02 1.06E-02 1.56E-02 1.42E-02 res: 8.34E-03 1.09E-02 ene: -2.37E-02 3.74E-01 7.16E-01 7.19E-01 8.39E-01 8.43E-01 8.70E-01 9.89E-01 ene: 1.09E+00 1.10E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 20994 res: 1.90E-05 1.07E-04 7.86E-08 7.91E-05 6.66E-07 3.91E-05 3.90E-04 2.24E-04 res: 2.37E-07 1.70E-04 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21010 res: 7.60E-10 6.90E-09 5.76E-14 8.95E-09 2.40E-12 2.62E-08 1.46E-08 2.13E-08 res: 1.81E-11 6.39E-10 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21028 res: 1.60E-16 8.10E-16 2.20E-17 3.75E-15 2.68E-16 9.22E-14 3.99E-14 1.56E-13 res: 9.14E-15 7.43E-14 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21061 res: 2.82E-18 1.03E-17 3.74E-17 2.28E-17 2.95E-17 1.26E-16 6.16E-17 6.40E-17 res: 7.05E-17 4.15E-17 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21101 res: 2.82E-18 1.03E-17 3.74E-17 2.28E-17 2.95E-17 1.40E-18 6.16E-17 6.40E-17 res: 7.05E-17 4.15E-17 ene: -2.52E-02 3.68E-01 7.16E-01 7.16E-01 8.39E-01 8.39E-01 8.50E-01 9.82E-01 ene: 1.09E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -2.5194E-02 3.6770E-01 7.1632E-01 7.1632E-01 8.3900E-01 8.3900E-01 8.4955E-01 9.8190E-01 1.0930E+00 1.0930E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.1144E-01 5.4274E-01 9.6140E-01 9.6140E-01 1.1137E+00 1.1137E+00 9.8826E-01 1.1165E+00 1.4046E+00 1.4046E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7676E-01 1.6650E-01 1.9152E-01 1.9152E-01 1.3860E-01 1.3860E-01 2.5652E-01 2.1834E-01 8.3666E-02 8.3666E-02 Non-SCF iterations; k pt # 5 k= 0.40000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 21117 res: 5.40E-02 9.20E-02 7.62E-02 2.04E-02 3.74E-02 2.23E-02 1.35E-02 1.96E-02 res: 1.39E-02 1.34E-02 ene: 4.59E-02 2.46E-01 7.20E-01 7.29E-01 7.83E-01 8.02E-01 8.88E-01 9.33E-01 ene: 1.22E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21133 res: 3.31E-07 7.10E-05 4.08E-07 3.29E-04 7.77E-07 7.38E-04 1.09E-03 5.53E-04 res: 1.75E-06 3.98E-04 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21149 res: 3.85E-12 3.75E-09 5.15E-14 3.09E-08 5.37E-13 3.54E-08 1.46E-08 1.02E-09 res: 3.84E-09 1.43E-08 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21166 res: 6.87E-17 5.76E-16 1.15E-17 4.24E-15 3.21E-17 1.17E-14 1.67E-14 3.67E-15 res: 2.71E-12 1.95E-11 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21196 res: 6.87E-17 1.50E-18 3.00E-17 3.27E-17 2.18E-18 7.44E-17 2.64E-18 4.03E-17 res: 1.40E-14 5.21E-15 ene: 4.54E-02 2.43E-01 7.20E-01 7.20E-01 7.83E-01 7.83E-01 8.60E-01 9.27E-01 ene: 1.22E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 4.5383E-02 2.4288E-01 7.1955E-01 7.1955E-01 7.8288E-01 7.8288E-01 8.6029E-01 9.2676E-01 1.2184E+00 1.2184E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.8568E-01 4.0176E-01 9.6261E-01 9.6261E-01 1.0438E+00 1.0438E+00 9.7658E-01 1.0509E+00 1.5598E+00 1.5598E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7594E-01 1.7723E-01 2.1383E-01 2.1383E-01 1.1898E-01 1.1898E-01 2.4485E-01 2.8460E-01 5.3771E-02 5.3771E-02 Non-SCF iterations; k pt # 6 k= 0.50000 0.00000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 21214 res: 3.92E-02 8.68E-02 7.99E-02 2.31E-02 3.29E-02 2.12E-02 1.08E-02 9.13E-03 res: 8.20E-03 1.85E-02 ene: 1.30E-01 1.45E-01 7.34E-01 7.38E-01 7.52E-01 7.63E-01 8.83E-01 9.07E-01 ene: 1.31E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21230 res: 1.45E-05 2.95E-05 9.86E-07 2.01E-05 9.90E-06 2.30E-04 1.64E-05 2.67E-04 res: 2.45E-05 1.64E-04 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21246 res: 9.52E-11 8.93E-11 1.63E-12 6.61E-11 1.78E-12 1.03E-09 3.49E-10 1.04E-09 res: 4.75E-08 2.33E-08 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21266 res: 5.77E-16 4.83E-16 1.26E-17 1.44E-18 1.29E-16 1.41E-16 8.48E-17 5.18E-16 res: 6.50E-11 1.57E-10 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21298 res: 3.00E-18 2.07E-18 1.26E-17 1.42E-18 1.12E-18 8.63E-19 8.48E-17 1.61E-17 res: 1.11E-13 1.56E-13 ene: 1.28E-01 1.42E-01 7.34E-01 7.34E-01 7.51E-01 7.51E-01 8.81E-01 8.89E-01 ene: 1.30E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2810E-01 1.4182E-01 7.3392E-01 7.3392E-01 7.5050E-01 7.5050E-01 8.8069E-01 8.8923E-01 1.3038E+00 1.3038E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.7289E-01 2.9257E-01 9.7390E-01 9.7390E-01 1.0099E+00 1.0099E+00 9.6928E-01 1.0358E+00 1.7237E+00 1.7237E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1117E-01 2.4401E-01 3.3364E-01 3.3364E-01 1.1333E-19 1.0337E-19 1.4510E-02 5.2800E-01 8.7909E-14 8.3360E-14 Non-SCF iterations; k pt # 7 k= 0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 21302 res: 4.17E-02 3.94E-02 7.97E-03 1.77E-02 2.13E-02 1.57E-02 1.28E-02 2.91E-02 res: 2.40E-02 1.38E-02 ene: -9.51E-02 7.08E-01 7.18E-01 7.23E-01 8.22E-01 9.22E-01 9.54E-01 9.62E-01 ene: 1.05E+00 1.11E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21312 res: 9.08E-05 2.01E-05 1.57E-04 3.70E-05 3.54E-04 1.48E-05 6.49E-05 1.97E-04 res: 1.35E-04 2.08E-04 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21322 res: 1.16E-08 7.25E-10 3.91E-08 2.78E-09 7.60E-08 1.16E-09 6.87E-10 8.88E-09 res: 9.63E-08 3.02E-06 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21332 res: 4.81E-14 1.43E-14 3.96E-13 1.00E-13 1.02E-11 6.14E-14 2.39E-13 8.53E-13 res: 1.81E-10 4.74E-09 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21347 res: 2.65E-18 1.16E-17 8.29E-17 4.72E-17 4.37E-16 6.65E-17 1.23E-16 1.48E-16 res: 4.99E-13 2.35E-10 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21379 res: 2.65E-18 1.16E-17 8.29E-17 4.72E-17 3.16E-17 6.65E-17 2.73E-17 1.55E-17 res: 1.60E-15 2.77E-13 ene: -1.03E-01 7.07E-01 7.07E-01 7.21E-01 8.05E-01 9.21E-01 9.50E-01 9.50E-01 ene: 1.04E+00 1.09E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -1.0297E-01 7.0667E-01 7.0667E-01 7.2058E-01 8.0490E-01 9.2100E-01 9.5000E-01 9.5000E-01 1.0419E+00 1.0936E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.9790E-02 9.5317E-01 9.5317E-01 9.7568E-01 1.0037E+00 1.1819E+00 1.2421E+00 1.2421E+00 1.2024E+00 1.4597E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7751E-01 1.8295E-01 1.8295E-01 2.1245E-17 4.2546E-01 5.9236E-02 1.9513E-01 1.9513E-01 9.6272E-16 1.3957E-12 Non-SCF iterations; k pt # 8 k= 0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 21387 res: 5.62E-02 7.09E-02 4.08E-02 1.84E-02 2.25E-02 5.61E-02 3.60E-02 2.13E-02 res: 2.56E-02 2.58E-02 ene: -7.70E-02 5.70E-01 6.74E-01 7.40E-01 8.14E-01 8.53E-01 9.74E-01 1.01E+00 ene: 1.12E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21395 res: 4.64E-05 1.22E-04 1.26E-04 5.47E-04 6.74E-05 7.41E-05 3.54E-04 6.63E-04 res: 3.35E-03 1.79E-03 ene: -7.98E-02 5.64E-01 6.67E-01 7.25E-01 8.11E-01 8.47E-01 9.65E-01 9.97E-01 ene: 1.07E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21405 res: 2.88E-08 2.43E-07 3.48E-07 1.74E-06 2.60E-07 4.29E-08 3.54E-06 7.43E-06 res: 1.80E-05 1.65E-03 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21417 res: 3.81E-13 1.30E-11 2.58E-11 1.94E-10 5.13E-11 3.13E-11 1.16E-09 4.43E-09 res: 7.04E-08 1.16E-06 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21432 res: 8.06E-17 9.84E-18 6.25E-17 8.90E-16 3.46E-15 1.55E-15 1.08E-13 2.84E-13 res: 7.70E-10 1.06E-08 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21457 res: 8.06E-17 9.84E-18 6.25E-17 1.87E-17 1.82E-17 1.33E-17 7.29E-17 1.67E-16 res: 2.79E-12 2.99E-10 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21489 res: 8.06E-17 9.84E-18 6.25E-17 1.87E-17 1.82E-17 1.33E-17 7.29E-17 2.03E-17 res: 4.65E-14 7.44E-11 ene: -7.99E-02 5.64E-01 6.67E-01 7.24E-01 8.11E-01 8.47E-01 9.64E-01 9.96E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations -7.9857E-02 5.6433E-01 6.6711E-01 7.2444E-01 8.1129E-01 8.4741E-01 9.6419E-01 9.9568E-01 1.0655E+00 1.1379E+00 mean kinetic energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 5.5629E-02 7.7713E-01 9.0520E-01 9.4644E-01 1.0657E+00 1.0562E+00 1.2135E+00 1.3431E+00 1.3774E+00 1.3261E+00 mean non-local energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.7507E-01 1.4055E-01 1.8509E-01 1.4491E-01 3.1381E-01 1.0275E-01 1.9451E-01 2.0419E-01 1.6248E-02 1.1898E-01 Non-SCF iterations; k pt # 9 k= 0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 21497 res: 7.29E-02 7.79E-02 4.17E-02 3.04E-02 1.88E-02 3.04E-02 1.53E-02 3.95E-02 res: 1.84E-02 1.75E-02 ene: -3.46E-02 4.25E-01 6.48E-01 7.16E-01 7.42E-01 9.23E-01 9.50E-01 9.80E-01 ene: 1.08E+00 1.16E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21509 res: 6.61E-06 6.57E-05 3.47E-05 7.94E-05 1.16E-04 6.23E-06 1.18E-04 2.76E-04 res: 5.94E-05 2.81E-04 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.45E-01 9.68E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21525 res: 3.36E-10 5.90E-09 5.64E-09 1.72E-08 1.57E-08 7.03E-09 1.80E-07 5.26E-08 res: 7.22E-09 3.38E-08 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21543 res: 1.56E-16 2.59E-15 4.10E-15 1.77E-14 2.09E-14 1.22E-13 4.51E-12 2.48E-12 res: 4.37E-13 2.66E-11 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21567 res: 2.17E-18 2.87E-17 2.83E-17 6.35E-18 1.14E-17 1.39E-17 2.82E-17 4.47E-16 res: 8.65E-17 1.08E-13 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21603 res: 2.17E-18 2.87E-17 2.83E-17 6.35E-18 1.14E-17 1.39E-17 2.82E-17 1.40E-17 res: 8.65E-17 1.59E-16 ene: -3.55E-02 4.21E-01 6.46E-01 7.11E-01 7.38E-01 9.22E-01 9.44E-01 9.68E-01 ene: 1.07E+00 1.14E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -3.5505E-02 4.2062E-01 6.4638E-01 7.1140E-01 7.3760E-01 9.2205E-01 9.4448E-01 9.6794E-01 1.0737E+00 1.1438E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.0112E-01 6.0499E-01 8.7830E-01 9.1258E-01 9.6751E-01 1.1673E+00 1.2589E+00 1.1809E+00 1.2410E+00 1.4734E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7606E-01 1.5961E-01 1.8973E-01 1.8931E-01 1.8625E-01 2.3083E-01 1.4232E-01 1.6699E-01 1.5332E-01 7.4055E-02 Non-SCF iterations; k pt # 10 k= 0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 21619 res: 6.79E-02 6.91E-02 6.52E-02 3.71E-02 2.87E-02 3.20E-02 1.47E-02 3.94E-02 res: 2.91E-02 2.15E-02 ene: 2.98E-02 2.93E-01 6.47E-01 6.79E-01 7.13E-01 8.92E-01 9.51E-01 1.01E+00 ene: 1.09E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21637 res: 4.73E-06 2.62E-05 3.02E-05 1.10E-04 3.54E-05 1.36E-04 1.84E-05 2.66E-04 res: 4.43E-04 3.64E-04 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21655 res: 2.48E-10 1.90E-09 4.56E-09 1.21E-08 3.07E-09 3.36E-08 6.10E-09 1.25E-07 res: 2.23E-07 2.15E-08 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21673 res: 5.93E-17 4.62E-16 5.36E-16 1.64E-15 5.24E-16 9.91E-14 4.79E-14 1.77E-12 res: 1.53E-11 4.24E-11 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21700 res: 5.93E-17 2.98E-18 2.52E-18 1.60E-17 9.95E-18 3.93E-18 6.48E-17 7.43E-17 res: 3.78E-16 1.23E-14 ene: 2.89E-02 2.91E-01 6.45E-01 6.74E-01 7.12E-01 8.87E-01 9.50E-01 1.00E+00 ene: 1.07E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.8865E-02 2.9121E-01 6.4484E-01 6.7446E-01 7.1180E-01 8.8735E-01 9.5023E-01 1.0006E+00 1.0746E+00 1.2595E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.6764E-01 4.5540E-01 8.7191E-01 8.8797E-01 9.0501E-01 1.1733E+00 1.1726E+00 1.1531E+00 1.3172E+00 1.6223E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7703E-01 1.7295E-01 1.9083E-01 1.8377E-01 2.0115E-01 1.4196E-01 3.3240E-01 7.0363E-02 1.9285E-01 4.4371E-02 Non-SCF iterations; k pt # 11 k= 0.50000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 21716 res: 3.83E-02 9.64E-03 2.86E-02 2.62E-02 2.98E-02 4.14E-02 2.73E-02 3.51E-02 res: 5.49E-02 2.04E-02 ene: 1.12E-01 1.80E-01 6.34E-01 6.63E-01 7.32E-01 8.51E-01 9.51E-01 9.85E-01 ene: 1.23E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21732 res: 1.94E-05 2.06E-05 8.95E-05 7.04E-05 7.09E-05 2.87E-04 3.95E-05 7.12E-05 res: 1.09E-03 9.62E-04 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.20E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21750 res: 1.49E-09 1.40E-09 1.54E-08 8.82E-09 1.22E-08 6.56E-08 1.70E-08 3.40E-08 res: 2.84E-06 5.21E-07 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21766 res: 1.32E-16 1.30E-16 9.65E-16 7.71E-16 3.14E-15 1.09E-13 1.10E-13 3.73E-13 res: 6.37E-11 2.27E-10 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21795 res: 2.60E-19 2.79E-19 7.45E-18 6.06E-18 1.58E-17 2.46E-18 2.37E-17 7.22E-17 res: 1.55E-14 1.81E-13 ene: 1.11E-01 1.79E-01 6.28E-01 6.60E-01 7.29E-01 8.43E-01 9.49E-01 9.83E-01 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1132E-01 1.7855E-01 6.2833E-01 6.6011E-01 7.2913E-01 8.4265E-01 9.4908E-01 9.8328E-01 1.1948E+00 1.3064E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.5603E-01 3.3004E-01 8.3260E-01 8.8982E-01 9.2152E-01 1.1169E+00 1.1343E+00 1.1420E+00 1.5014E+00 1.7213E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.6460E-01 1.9049E-01 1.8775E-01 1.9355E-01 2.0625E-01 1.3876E-01 4.0239E-01 5.3239E-02 1.1038E-01 4.9048E-03 Non-SCF iterations; k pt # 12 k= -0.40000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 21807 res: 4.70E-02 8.17E-02 1.18E-01 4.01E-02 1.76E-02 2.24E-02 6.63E-02 6.04E-02 res: 2.99E-02 1.29E-02 ene: 8.29E-02 2.15E-01 6.01E-01 6.94E-01 7.66E-01 8.18E-01 9.26E-01 1.05E+00 ene: 1.22E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21823 res: 6.79E-06 2.16E-05 1.88E-05 1.16E-05 9.90E-05 9.32E-05 8.07E-05 1.40E-03 res: 1.11E-03 1.16E-03 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21841 res: 1.88E-09 8.08E-09 1.50E-08 1.26E-08 1.27E-07 1.30E-07 2.06E-07 2.10E-06 res: 5.57E-06 9.11E-07 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21857 res: 1.22E-15 5.33E-15 1.32E-14 1.74E-14 3.09E-13 5.09E-13 2.33E-12 3.68E-11 res: 5.31E-11 9.19E-12 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21879 res: 4.03E-18 2.28E-17 1.67E-18 5.80E-18 7.22E-19 2.07E-18 1.55E-17 3.47E-15 res: 1.37E-14 9.70E-15 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21915 res: 4.03E-18 2.28E-17 1.67E-18 5.80E-18 7.22E-19 2.07E-18 1.55E-17 6.93E-17 res: 1.13E-17 2.51E-17 ene: 8.18E-02 2.14E-01 5.99E-01 6.93E-01 7.63E-01 8.16E-01 9.24E-01 1.01E+00 ene: 1.19E+00 1.25E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 8.1813E-02 2.1383E-01 5.9948E-01 6.9331E-01 7.6279E-01 8.1575E-01 9.2405E-01 1.0125E+00 1.1930E+00 1.2524E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.2467E-01 3.6923E-01 8.0119E-01 9.2961E-01 9.6385E-01 1.0841E+00 1.0882E+00 1.1960E+00 1.5226E+00 1.5879E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7225E-01 1.8107E-01 1.9520E-01 2.0173E-01 1.9626E-01 1.2837E-01 3.1599E-01 1.3921E-01 6.1208E-02 1.1139E-01 Non-SCF iterations; k pt # 13 k= -0.30000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 21933 res: 6.39E-02 4.63E-02 9.58E-02 4.08E-02 2.29E-02 2.63E-02 4.41E-02 1.69E-02 res: 1.93E-02 1.30E-02 ene: 6.69E-03 3.34E-01 5.92E-01 7.45E-01 8.13E-01 8.16E-01 9.13E-01 1.05E+00 ene: 1.06E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21947 res: 2.85E-06 4.12E-06 6.69E-06 7.44E-06 4.80E-07 7.95E-06 1.81E-05 3.56E-06 res: 6.22E-06 2.35E-05 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21965 res: 1.17E-11 2.13E-11 5.17E-11 1.19E-10 1.49E-11 1.75E-10 6.50E-10 5.08E-10 res: 6.59E-10 2.36E-10 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 21983 res: 1.30E-18 2.99E-18 1.76E-17 1.38E-16 7.35E-17 4.95E-16 3.73E-15 5.46E-14 res: 1.05E-13 1.10E-13 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22016 res: 1.30E-18 2.99E-18 1.76E-17 2.33E-18 7.35E-17 1.08E-17 8.78E-17 2.90E-17 res: 5.71E-17 1.08E-17 ene: 5.52E-03 3.33E-01 5.90E-01 7.43E-01 8.13E-01 8.15E-01 9.11E-01 1.05E+00 ene: 1.06E+00 1.17E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 5.5221E-03 3.3297E-01 5.9021E-01 7.4324E-01 8.1276E-01 8.1473E-01 9.1077E-01 1.0543E+00 1.0603E+00 1.1667E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.4261E-01 5.0168E-01 7.9000E-01 9.9050E-01 1.0683E+00 1.0271E+00 1.0842E+00 1.2568E+00 1.3601E+00 1.4028E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7783E-01 1.7048E-01 1.9934E-01 2.3758E-01 8.1122E-02 1.7969E-01 2.7800E-01 1.3222E-01 9.6636E-02 2.2418E-01 Non-SCF iterations; k pt # 14 k= -0.20000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 22028 res: 7.23E-02 7.18E-02 6.29E-02 5.11E-02 1.27E-02 1.55E-02 2.60E-02 2.40E-02 res: 2.25E-02 1.28E-02 ene: -5.02E-02 4.73E-01 6.02E-01 8.01E-01 8.34E-01 8.84E-01 9.10E-01 9.52E-01 ene: 1.04E+00 1.16E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22044 res: 3.41E-05 5.68E-05 1.86E-05 1.67E-05 3.83E-05 1.03E-05 4.76E-05 9.38E-06 res: 7.34E-05 2.62E-04 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22056 res: 3.28E-10 2.45E-09 5.38E-10 5.60E-09 9.57E-09 4.61E-09 5.18E-10 3.94E-10 res: 7.81E-09 4.20E-08 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22072 res: 1.08E-16 8.85E-16 4.76E-16 4.25E-14 9.69E-14 1.64E-13 1.06E-14 1.37E-14 res: 9.75E-14 3.46E-10 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22098 res: 1.86E-18 1.15E-17 9.31E-18 7.22E-17 5.92E-18 2.15E-17 2.25E-17 3.02E-17 res: 8.66E-18 3.23E-13 ene: -5.19E-02 4.67E-01 6.00E-01 8.00E-01 8.31E-01 8.83E-01 9.07E-01 9.51E-01 ene: 1.03E+00 1.15E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations -5.1870E-02 4.6695E-01 6.0050E-01 7.9996E-01 8.3148E-01 8.8273E-01 9.0736E-01 9.5091E-01 1.0311E+00 1.1459E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 8.2532E-02 6.5856E-01 8.0116E-01 1.0626E+00 1.0954E+00 1.1108E+00 1.1078E+00 1.2185E+00 1.2439E+00 1.3696E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7825E-01 1.5253E-01 2.0585E-01 3.1960E-01 5.4088E-04 1.5746E-01 2.5658E-01 1.0422E-01 1.8772E-01 1.3278E-01 Non-SCF iterations; k pt # 15 k= -0.10000 0.10000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 22102 res: 5.49E-02 9.19E-02 4.56E-02 3.30E-02 1.93E-02 3.62E-02 5.01E-03 1.73E-02 res: 8.50E-03 2.88E-02 ene: -8.62E-02 6.02E-01 6.49E-01 8.33E-01 8.55E-01 8.99E-01 9.26E-01 9.70E-01 ene: 9.86E-01 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22114 res: 4.95E-05 1.54E-05 7.28E-05 4.42E-05 3.03E-04 3.81E-05 5.25E-05 4.86E-04 res: 7.18E-04 1.14E-03 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.50E-01 ene: 9.74E-01 1.15E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22124 res: 2.16E-08 7.52E-09 2.05E-08 3.85E-07 9.32E-07 3.37E-08 1.91E-07 1.41E-06 res: 2.38E-07 7.64E-04 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22132 res: 1.29E-13 2.65E-14 2.97E-13 2.88E-12 1.16E-11 1.08E-12 3.18E-11 2.06E-11 res: 5.22E-11 1.21E-05 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22146 res: 1.46E-17 3.28E-17 4.04E-18 7.43E-16 2.44E-15 7.83E-17 1.22E-15 6.24E-15 res: 3.11E-15 1.80E-06 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22177 res: 1.46E-17 3.28E-17 4.04E-18 6.64E-17 3.36E-17 7.83E-17 3.71E-17 4.75E-18 res: 2.78E-17 2.79E-08 ene: -8.95E-02 6.01E-01 6.42E-01 8.30E-01 8.45E-01 8.97E-01 9.24E-01 9.49E-01 ene: 9.74E-01 1.14E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -8.9526E-02 6.0083E-01 6.4174E-01 8.3014E-01 8.4471E-01 8.9653E-01 9.2392E-01 9.4896E-01 9.7376E-01 1.1381E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 4.4159E-02 8.2742E-01 8.4673E-01 1.1183E+00 1.1052E+00 1.1182E+00 1.1860E+00 1.2283E+00 1.1739E+00 1.3624E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7706E-01 1.0930E-01 2.2761E-01 2.1332E-17 4.2301E-01 2.2095E-01 1.9768E-03 2.8148E-01 5.1862E-02 6.7049E-02 Non-SCF iterations; k pt # 16 k= 0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 22185 res: 6.42E-02 5.48E-02 6.95E-03 1.76E-02 6.59E-02 7.05E-02 6.10E-02 8.76E-02 res: 2.64E-02 1.94E-02 ene: -5.88E-02 6.25E-01 6.30E-01 6.34E-01 7.25E-01 7.62E-01 1.09E+00 1.10E+00 ene: 1.16E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22197 res: 3.76E-05 2.01E-05 8.19E-05 1.20E-04 1.10E-04 1.97E-04 1.73E-05 3.01E-04 res: 4.94E-04 1.88E-03 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22209 res: 6.16E-09 1.83E-09 4.06E-08 1.68E-08 1.04E-08 8.31E-08 5.75E-09 1.47E-06 res: 2.57E-06 4.79E-05 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22221 res: 1.44E-15 2.84E-15 4.92E-14 2.72E-14 3.48E-14 8.59E-13 2.28E-12 8.42E-10 res: 5.85E-09 1.40E-07 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22240 res: 4.79E-17 1.68E-17 5.95E-17 1.21E-17 7.34E-18 7.14E-18 6.01E-15 8.44E-13 res: 3.33E-12 1.22E-08 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22264 res: 4.79E-17 1.68E-17 5.95E-17 1.21E-17 7.34E-18 7.14E-18 1.85E-16 1.11E-15 res: 1.96E-14 8.11E-11 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22297 res: 4.79E-17 1.68E-17 5.95E-17 1.21E-17 7.34E-18 7.14E-18 4.20E-17 2.62E-17 res: 4.66E-17 5.47E-12 ene: -6.23E-02 6.23E-01 6.23E-01 6.29E-01 7.16E-01 7.51E-01 1.09E+00 1.09E+00 ene: 1.13E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations -6.2337E-02 6.2336E-01 6.2336E-01 6.2943E-01 7.1631E-01 7.5052E-01 1.0905E+00 1.0905E+00 1.1312E+00 1.2159E+00 mean kinetic energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 7.2405E-02 8.4699E-01 8.4699E-01 8.6901E-01 9.3702E-01 8.8965E-01 1.4342E+00 1.4342E+00 1.5078E+00 1.3952E+00 mean non-local energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.7727E-01 1.9815E-01 1.9815E-01 5.8148E-18 1.9388E-01 3.7386E-01 1.9639E-01 1.9639E-01 5.7350E-17 7.1538E-12 Non-SCF iterations; k pt # 17 k= 0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 22309 res: 7.89E-02 6.92E-02 7.52E-03 2.48E-02 6.38E-02 6.39E-02 6.96E-02 5.32E-02 res: 2.95E-02 1.38E-02 ene: -2.31E-02 4.90E-01 5.98E-01 6.30E-01 6.55E-01 7.86E-01 1.08E+00 1.13E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22321 res: 8.72E-06 5.33E-06 1.19E-05 2.34E-05 1.23E-05 3.09E-05 2.88E-05 7.93E-05 res: 3.49E-05 6.56E-05 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22333 res: 5.25E-11 8.62E-11 1.84E-10 5.78E-10 1.95E-10 1.78E-10 5.02E-09 8.95E-09 res: 3.05E-08 5.97E-08 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22345 res: 9.86E-18 9.12E-17 2.26E-16 5.16E-16 2.29E-16 2.29E-15 4.05E-13 5.17E-12 res: 1.98E-10 3.07E-10 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22370 res: 9.86E-18 9.12E-17 1.05E-18 3.34E-18 2.21E-18 3.74E-17 4.23E-17 3.31E-15 res: 4.00E-13 1.42E-12 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22401 res: 9.86E-18 9.12E-17 1.05E-18 3.34E-18 2.21E-18 3.74E-17 4.23E-17 9.76E-17 res: 2.97E-15 8.65E-15 ene: -2.51E-02 4.90E-01 5.97E-01 6.27E-01 6.53E-01 7.79E-01 1.08E+00 1.12E+00 ene: 1.20E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -2.5126E-02 4.8953E-01 5.9654E-01 6.2665E-01 6.5318E-01 7.7874E-01 1.0779E+00 1.1156E+00 1.2000E+00 1.2190E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.1128E-01 6.8816E-01 8.1302E-01 8.2978E-01 8.5972E-01 9.5763E-01 1.4106E+00 1.4271E+00 1.5733E+00 1.3779E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7684E-01 1.4162E-01 2.0237E-01 1.3449E-01 1.8499E-01 3.3227E-01 1.0869E-01 2.2895E-01 8.1812E-02 4.8824E-02 Non-SCF iterations; k pt # 18 k= 0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 22415 res: 8.01E-02 4.28E-02 5.86E-02 3.88E-02 1.87E-02 3.46E-02 1.97E-02 4.08E-02 res: 2.26E-02 1.57E-02 ene: 3.31E-02 3.58E-01 5.58E-01 5.89E-01 6.58E-01 8.92E-01 1.02E+00 1.12E+00 ene: 1.18E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22431 res: 2.29E-06 1.01E-05 2.27E-05 2.12E-05 2.35E-05 2.23E-04 2.06E-04 1.89E-04 res: 3.37E-04 2.66E-04 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22449 res: 3.71E-11 3.75E-10 9.84E-10 8.89E-10 9.34E-10 2.09E-08 4.58E-08 7.70E-08 res: 6.25E-08 7.07E-08 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22463 res: 9.36E-18 1.14E-16 2.85E-16 2.42E-16 2.12E-16 8.56E-14 2.82E-12 7.69E-13 res: 9.08E-13 3.19E-10 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22490 res: 9.36E-18 9.39E-19 1.55E-18 1.14E-18 9.29E-19 5.94E-17 1.94E-16 4.05E-17 res: 6.83E-17 5.57E-13 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22526 res: 9.36E-18 9.39E-19 1.55E-18 1.14E-18 9.29E-19 5.94E-17 8.24E-18 4.05E-17 res: 6.83E-17 3.00E-15 ene: 3.22E-02 3.57E-01 5.56E-01 5.88E-01 6.56E-01 8.81E-01 1.01E+00 1.11E+00 ene: 1.17E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 3.2233E-02 3.5735E-01 5.5603E-01 5.8753E-01 6.5610E-01 8.8080E-01 1.0132E+00 1.1086E+00 1.1681E+00 1.3098E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7106E-01 5.3122E-01 7.4491E-01 8.0173E-01 8.3389E-01 1.0990E+00 1.3249E+00 1.3677E+00 1.3292E+00 1.7115E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7705E-01 1.6272E-01 1.6888E-01 2.0343E-01 2.2888E-01 2.3503E-01 1.1482E-01 3.4687E-01 1.7430E-02 3.9220E-02 Non-SCF iterations; k pt # 19 k= 0.50000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 22540 res: 4.95E-02 2.28E-02 3.27E-02 4.05E-02 4.08E-02 4.48E-02 1.43E-02 5.23E-02 res: 1.70E-02 1.06E-02 ene: 1.10E-01 2.40E-01 5.06E-01 5.99E-01 6.70E-01 9.70E-01 9.92E-01 1.10E+00 ene: 1.18E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22558 res: 1.31E-05 4.63E-06 5.14E-05 1.65E-05 3.17E-05 7.71E-05 5.52E-05 2.60E-04 res: 4.96E-04 2.14E-04 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22576 res: 2.08E-10 7.13E-11 9.67E-10 3.01E-10 6.82E-10 1.49E-08 8.91E-09 1.01E-07 res: 4.82E-08 4.09E-08 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22592 res: 3.03E-17 1.45E-17 2.21E-16 5.88E-17 1.31E-16 3.10E-13 2.68E-13 1.76E-11 res: 3.35E-12 1.24E-10 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22618 res: 3.03E-17 1.45E-17 1.93E-18 5.88E-17 7.46E-19 8.38E-18 9.24E-18 3.44E-15 res: 1.52E-16 3.21E-13 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22653 res: 3.03E-17 1.45E-17 1.93E-18 5.88E-17 7.46E-19 8.38E-18 9.24E-18 1.41E-17 res: 2.10E-17 1.21E-15 ene: 1.09E-01 2.40E-01 5.03E-01 5.97E-01 6.68E-01 9.66E-01 9.90E-01 1.09E+00 ene: 1.16E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.0854E-01 2.3978E-01 5.0300E-01 5.9742E-01 6.6836E-01 9.6641E-01 9.9049E-01 1.0893E+00 1.1593E+00 1.3180E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.5232E-01 3.9729E-01 6.8255E-01 8.1134E-01 8.4165E-01 1.2550E+00 1.2551E+00 1.2909E+00 1.3673E+00 1.7209E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7111E-01 1.7796E-01 1.9109E-01 2.0024E-01 2.2920E-01 1.2264E-01 2.1311E-01 2.9002E-01 6.3079E-02 1.4190E-02 Non-SCF iterations; k pt # 20 k= -0.40000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 22663 res: 3.65E-02 5.71E-02 8.92E-02 4.46E-02 5.51E-02 3.15E-02 4.70E-02 1.26E-02 res: 1.75E-02 9.65E-03 ene: 1.38E-01 2.05E-01 4.70E-01 6.25E-01 7.10E-01 9.36E-01 1.03E+00 1.16E+00 ene: 1.18E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22677 res: 3.93E-06 1.12E-05 1.19E-05 3.13E-07 9.57E-05 3.44E-05 9.43E-05 4.39E-05 res: 3.78E-05 2.04E-05 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22693 res: 2.02E-11 5.63E-11 6.91E-11 6.54E-13 6.72E-10 1.00E-09 5.66E-09 7.82E-10 res: 7.60E-10 1.42E-09 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22712 res: 3.01E-16 2.98E-18 7.48E-18 2.62E-17 9.91E-17 1.21E-14 1.81E-13 5.81E-14 res: 2.66E-13 1.38E-12 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22741 res: 9.89E-19 2.98E-18 7.48E-18 2.62E-17 9.91E-17 1.48E-17 4.10E-17 8.48E-17 res: 6.19E-17 8.21E-16 ene: 1.38E-01 2.04E-01 4.69E-01 6.25E-01 6.99E-01 9.34E-01 1.02E+00 1.15E+00 ene: 1.17E+00 1.19E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.3766E-01 2.0436E-01 4.6938E-01 6.2471E-01 6.9865E-01 9.3355E-01 1.0228E+00 1.1536E+00 1.1736E+00 1.1862E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.8439E-01 3.5791E-01 6.4174E-01 8.4424E-01 8.7241E-01 1.2138E+00 1.2386E+00 1.4436E+00 1.4029E+00 1.5075E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.6235E-01 1.8750E-01 2.0303E-01 2.0042E-01 2.3029E-01 1.2091E-01 2.7729E-01 1.2162E-01 8.5800E-02 6.6072E-02 Non-SCF iterations; k pt # 21 k= -0.30000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 22755 res: 5.93E-02 2.55E-02 1.06E-01 5.32E-02 3.04E-02 2.31E-02 3.42E-02 8.58E-03 res: 1.52E-02 1.89E-02 ene: 5.59E-02 3.15E-01 4.60E-01 6.74E-01 7.50E-01 9.19E-01 1.00E+00 1.05E+00 ene: 1.14E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22773 res: 4.20E-06 1.10E-05 3.99E-05 5.05E-05 4.63E-05 4.94E-06 1.71E-05 9.27E-06 res: 4.84E-05 3.83E-05 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22787 res: 5.72E-13 7.86E-11 3.26E-10 5.59E-10 3.38E-10 1.89E-10 1.66E-09 1.50E-10 res: 7.24E-10 3.30E-08 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22804 res: 1.09E-17 1.65E-17 1.35E-16 1.10E-15 1.40E-15 2.02E-14 3.01E-13 1.99E-14 res: 2.29E-13 9.39E-11 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22832 res: 1.09E-17 1.65E-17 1.22E-18 1.12E-17 1.50E-17 4.44E-17 4.44E-17 1.31E-17 res: 2.05E-17 2.15E-13 ene: 5.56E-02 3.14E-01 4.56E-01 6.70E-01 7.46E-01 9.19E-01 1.00E+00 1.04E+00 ene: 1.14E+00 1.23E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 5.5563E-02 3.1410E-01 4.5580E-01 6.6971E-01 7.4566E-01 9.1869E-01 1.0003E+00 1.0443E+00 1.1369E+00 1.2342E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.9588E-01 4.8441E-01 6.2329E-01 8.9963E-01 9.2842E-01 1.1957E+00 1.2265E+00 1.3412E+00 1.3552E+00 1.4958E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7539E-01 1.5947E-01 2.1784E-01 2.0155E-01 2.1861E-01 1.0881E-01 2.3478E-01 1.0082E-01 2.3112E-01 1.0762E-01 Non-SCF iterations; k pt # 22 k= -0.20000 0.20000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 22842 res: 7.23E-02 7.77E-02 5.01E-02 6.38E-02 4.81E-02 5.17E-02 1.65E-02 1.25E-02 res: 2.34E-02 3.31E-02 ene: -7.15E-03 4.25E-01 4.84E-01 7.33E-01 8.11E-01 9.12E-01 9.35E-01 9.69E-01 ene: 1.07E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22856 res: 4.34E-06 8.10E-06 1.58E-05 3.62E-06 1.60E-05 1.03E-05 1.17E-05 2.28E-06 res: 2.27E-05 6.99E-04 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22870 res: 7.85E-12 2.08E-11 6.32E-11 1.39E-10 1.49E-09 2.87E-10 4.39E-11 6.01E-10 res: 1.47E-09 2.42E-06 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22888 res: 9.91E-19 2.28E-17 6.73E-17 2.55E-16 4.40E-15 1.08E-13 6.81E-16 2.16E-14 res: 4.62E-14 9.72E-07 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22919 res: 9.90E-19 2.28E-17 6.73E-17 3.32E-18 9.23E-17 2.95E-18 2.62E-17 8.13E-17 res: 3.76E-17 4.97E-09 ene: -8.27E-03 4.22E-01 4.80E-01 7.32E-01 8.08E-01 9.11E-01 9.33E-01 9.68E-01 ene: 1.07E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations -8.2707E-03 4.2214E-01 4.8029E-01 7.3204E-01 8.0846E-01 9.1103E-01 9.3338E-01 9.6842E-01 1.0679E+00 1.2769E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2901E-01 6.2088E-01 6.3991E-01 9.7721E-01 1.0104E+00 1.2074E+00 1.1927E+00 1.2088E+00 1.2259E+00 1.5857E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7688E-01 1.1307E-01 2.5553E-01 2.1328E-01 1.9688E-01 6.0886E-19 2.0909E-01 2.0354E-01 3.0524E-01 8.4549E-02 Non-SCF iterations; k pt # 23 k= 0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 22931 res: 8.71E-02 7.00E-02 7.56E-03 7.07E-03 4.33E-02 9.25E-02 7.00E-02 5.55E-02 res: 2.22E-02 1.08E-02 ene: 6.66E-03 5.34E-01 5.63E-01 5.67E-01 5.72E-01 7.05E-01 1.19E+00 1.22E+00 ene: 1.23E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22943 res: 7.17E-06 2.27E-05 1.22E-06 1.20E-05 4.07E-05 3.92E-05 1.14E-05 3.29E-06 res: 3.89E-05 4.07E-04 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22955 res: 7.19E-11 3.36E-10 3.64E-10 2.87E-11 2.54E-10 1.15E-09 8.27E-09 2.61E-09 res: 1.92E-08 1.66E-04 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22967 res: 6.39E-17 4.83E-16 2.36E-16 3.47E-17 1.64E-16 1.42E-15 7.90E-12 6.04E-13 res: 1.81E-11 7.70E-06 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 22991 res: 6.38E-17 3.97E-18 3.38E-18 3.45E-17 1.56E-18 1.09E-17 1.98E-15 2.22E-15 res: 9.41E-15 8.82E-07 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23021 res: 6.38E-17 3.97E-18 3.38E-18 3.45E-17 1.56E-18 1.09E-17 1.59E-17 7.64E-17 res: 8.45E-17 8.20E-08 ene: 5.01E-03 5.30E-01 5.62E-01 5.64E-01 5.64E-01 6.99E-01 1.19E+00 1.22E+00 ene: 1.22E+00 1.39E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 5.0146E-03 5.3024E-01 5.6179E-01 5.6357E-01 5.6357E-01 6.9887E-01 1.1929E+00 1.2210E+00 1.2210E+00 1.3883E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.4325E-01 7.1610E-01 7.9535E-01 7.7193E-01 7.7193E-01 8.1260E-01 1.5884E+00 1.6061E+00 1.6061E+00 1.5890E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7597E-01 1.5701E-01 1.4194E-18 2.0592E-01 2.0592E-01 4.6206E-01 2.2155E-17 1.9076E-01 1.9076E-01 2.9989E-02 Non-SCF iterations; k pt # 24 k= 0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 23033 res: 7.51E-02 4.27E-02 3.10E-02 3.23E-02 1.49E-02 5.17E-02 2.70E-02 4.16E-02 res: 1.65E-02 6.76E-03 ene: 5.61E-02 4.36E-01 4.57E-01 5.51E-01 6.06E-01 7.50E-01 1.17E+00 1.25E+00 ene: 1.35E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23045 res: 7.76E-06 3.32E-06 5.53E-05 3.74E-05 7.35E-05 1.81E-04 2.44E-04 1.41E-04 res: 2.16E-04 3.93E-04 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23061 res: 3.58E-11 9.64E-11 1.79E-09 1.05E-09 1.88E-09 4.29E-09 1.22E-07 1.32E-07 res: 2.45E-07 1.16E-07 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23073 res: 3.30E-18 2.94E-17 6.80E-16 5.80E-16 9.84E-16 3.22E-15 1.37E-12 1.10E-11 res: 2.41E-10 5.61E-11 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23098 res: 3.30E-18 2.94E-17 4.32E-18 3.33E-18 6.75E-18 2.40E-17 6.55E-17 2.11E-15 res: 2.96E-13 1.36E-13 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23129 res: 3.30E-18 2.94E-17 4.32E-18 3.33E-18 6.75E-18 2.40E-17 6.55E-17 3.95E-17 res: 5.44E-16 2.16E-16 ene: 5.52E-02 4.36E-01 4.53E-01 5.49E-01 6.02E-01 7.36E-01 1.15E+00 1.24E+00 ene: 1.34E+00 1.36E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 5.5154E-02 4.3574E-01 4.5347E-01 5.4881E-01 6.0184E-01 7.3556E-01 1.1545E+00 1.2381E+00 1.3369E+00 1.3635E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.9630E-01 6.2656E-01 6.3103E-01 7.5296E-01 8.0115E-01 8.9380E-01 1.5044E+00 1.5513E+00 1.7798E+00 1.5755E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7521E-01 1.0604E-01 2.0825E-01 2.0919E-01 1.5969E-01 3.6789E-01 8.0765E-02 2.3749E-01 5.8313E-02 1.3878E-02 Non-SCF iterations; k pt # 25 k= 0.50000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 23141 res: 4.82E-02 2.03E-02 3.84E-02 1.51E-02 2.89E-02 5.21E-02 4.76E-02 2.04E-02 res: 1.00E-02 1.42E-02 ene: 1.25E-01 3.19E-01 3.95E-01 5.53E-01 6.18E-01 8.48E-01 1.11E+00 1.22E+00 ene: 1.34E+00 1.39E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23153 res: 6.05E-06 5.32E-06 1.30E-05 7.95E-06 4.74E-06 1.71E-05 8.42E-05 3.90E-04 res: 3.31E-05 4.19E-04 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23169 res: 2.22E-10 1.57E-10 4.48E-10 3.44E-10 2.33E-10 1.76E-09 7.85E-08 4.75E-07 res: 1.05E-07 1.82E-07 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23183 res: 3.68E-17 3.51E-17 9.53E-17 7.26E-17 4.53E-17 1.40E-15 5.33E-12 1.16E-11 res: 9.87E-11 2.59E-10 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23209 res: 3.68E-17 3.51E-17 9.53E-17 7.26E-17 4.53E-17 1.69E-17 6.96E-16 1.14E-15 res: 1.44E-13 7.29E-13 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23240 res: 3.68E-17 3.51E-17 9.53E-17 7.26E-17 4.53E-17 1.69E-17 3.46E-17 1.50E-17 res: 2.32E-16 1.64E-15 ene: 1.24E-01 3.18E-01 3.93E-01 5.52E-01 6.18E-01 8.45E-01 1.11E+00 1.20E+00 ene: 1.33E+00 1.35E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.2441E-01 3.1797E-01 3.9305E-01 5.5183E-01 6.1759E-01 8.4539E-01 1.1060E+00 1.2004E+00 1.3342E+00 1.3504E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.7051E-01 4.8765E-01 5.5706E-01 7.5658E-01 7.9140E-01 1.0564E+00 1.4225E+00 1.4580E+00 1.7450E+00 1.5944E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.6976E-01 1.5275E-01 2.0620E-01 2.0913E-01 2.2104E-01 2.6019E-01 9.8731E-02 2.4046E-01 1.0717E-02 4.2759E-02 Non-SCF iterations; k pt # 26 k= -0.40000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 23254 res: 3.17E-02 1.60E-02 2.98E-02 5.47E-02 7.11E-02 4.03E-02 3.58E-02 1.61E-02 res: 7.29E-03 1.37E-02 ene: 2.05E-01 2.19E-01 3.55E-01 5.73E-01 6.44E-01 9.86E-01 1.06E+00 1.15E+00 ene: 1.20E+00 1.33E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23266 res: 6.83E-07 2.48E-06 4.36E-06 1.67E-06 9.12E-07 3.84E-05 2.53E-06 7.83E-07 res: 9.15E-06 5.69E-05 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23282 res: 5.31E-12 2.33E-11 4.51E-11 1.39E-11 7.71E-12 3.88E-09 3.17E-10 7.02E-11 res: 6.48E-09 8.41E-09 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23303 res: 9.39E-17 4.17E-16 8.32E-18 5.51E-18 3.46E-18 2.63E-14 2.08E-14 1.23E-14 res: 4.06E-12 1.19E-10 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23332 res: 9.39E-17 2.35E-18 8.32E-18 5.51E-18 3.46E-18 3.28E-17 6.65E-17 6.15E-17 res: 5.17E-16 9.14E-14 ene: 2.05E-01 2.18E-01 3.54E-01 5.73E-01 6.43E-01 9.80E-01 1.06E+00 1.15E+00 ene: 1.19E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.0486E-01 2.1819E-01 3.5427E-01 5.7263E-01 6.4339E-01 9.8022E-01 1.0620E+00 1.1505E+00 1.1945E+00 1.3140E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.6065E-01 3.7581E-01 5.0886E-01 7.8282E-01 8.1244E-01 1.2344E+00 1.3799E+00 1.4164E+00 1.5210E+00 1.4993E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1081E-01 2.1283E-01 2.2094E-01 2.0648E-01 2.3708E-01 1.9761E-01 1.1067E-01 2.0698E-01 5.2428E-02 2.1296E-01 Non-SCF iterations; k pt # 27 k= -0.30000 0.30000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 23342 res: 4.67E-02 3.07E-02 5.52E-02 4.44E-02 4.53E-02 2.23E-02 3.00E-02 2.06E-02 res: 1.05E-02 5.03E-03 ene: 1.26E-01 2.95E-01 3.56E-01 6.14E-01 6.98E-01 1.05E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23360 res: 2.36E-06 1.79E-06 3.20E-06 1.64E-05 7.72E-05 4.27E-05 2.80E-05 3.99E-05 res: 5.77E-05 1.26E-04 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23378 res: 2.06E-11 1.52E-11 3.54E-11 4.49E-10 2.46E-09 1.18E-08 1.20E-09 6.77E-09 res: 8.93E-09 9.98E-09 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23392 res: 2.80E-18 3.96E-18 7.32E-18 2.27E-16 2.74E-15 1.97E-12 2.25E-13 2.63E-14 res: 2.87E-14 1.09E-12 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23420 res: 2.80E-18 3.96E-18 7.32E-18 1.73E-18 1.98E-17 1.11E-16 1.38E-17 6.88E-18 res: 9.50E-18 4.36E-16 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23460 res: 2.80E-18 3.96E-18 7.32E-18 1.73E-18 1.98E-17 2.82E-18 1.38E-17 6.88E-18 res: 9.50E-18 2.04E-17 ene: 1.25E-01 2.94E-01 3.56E-01 6.13E-01 6.88E-01 1.04E+00 1.05E+00 1.09E+00 ene: 1.11E+00 1.26E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.2526E-01 2.9433E-01 3.5575E-01 6.1270E-01 6.8782E-01 1.0437E+00 1.0517E+00 1.0872E+00 1.1098E+00 1.2625E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.7001E-01 4.7428E-01 4.9472E-01 8.2934E-01 8.5528E-01 1.3410E+00 1.3465E+00 1.3626E+00 1.3884E+00 1.3802E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7078E-01 1.2293E-01 2.6442E-01 2.0155E-01 2.3495E-01 1.9786E-01 6.1818E-18 1.7104E-01 1.8330E-01 3.0545E-01 Non-SCF iterations; k pt # 28 k= 0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 23472 res: 6.91E-02 3.51E-02 7.75E-02 1.27E-02 4.02E-03 8.77E-03 1.24E-02 5.46E-03 res: 7.01E-03 1.58E-02 ene: 9.90E-02 3.67E-01 5.21E-01 5.29E-01 5.30E-01 6.70E-01 1.28E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23486 res: 1.60E-05 8.61E-06 1.26E-06 1.81E-06 5.25E-06 1.15E-05 4.40E-06 2.31E-06 res: 1.54E-05 5.04E-05 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23498 res: 4.79E-12 9.60E-12 7.39E-13 1.17E-12 8.17E-12 1.40E-11 2.85E-10 5.56E-10 res: 2.14E-09 1.58E-06 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23511 res: 2.28E-18 2.21E-18 5.17E-17 1.61E-18 4.12E-18 3.63E-18 5.98E-14 9.58E-14 res: 1.51E-12 2.26E-08 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23536 res: 2.28E-18 2.21E-18 5.17E-17 1.62E-18 4.12E-18 3.63E-18 1.33E-17 5.92E-16 res: 4.02E-16 1.04E-09 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23571 res: 2.28E-18 2.21E-18 5.17E-17 1.62E-18 4.12E-18 3.63E-18 1.33E-17 4.03E-17 res: 3.65E-17 2.05E-11 ene: 9.78E-02 3.65E-01 5.21E-01 5.28E-01 5.28E-01 6.66E-01 1.27E+00 1.34E+00 ene: 1.34E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 9.7796E-02 3.6499E-01 5.2078E-01 5.2797E-01 5.2797E-01 6.6575E-01 1.2742E+00 1.3384E+00 1.3384E+00 1.5003E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.4253E-01 5.2912E-01 7.5169E-01 7.2674E-01 7.2674E-01 7.6429E-01 1.7023E+00 1.7214E+00 1.7214E+00 1.6725E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7266E-01 1.7654E-01 3.6151E-18 2.1242E-01 2.1242E-01 4.7828E-01 6.1935E-18 1.1759E-01 1.1759E-01 2.1308E-01 Non-SCF iterations; k pt # 29 k= 0.50000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 23583 res: 4.29E-02 3.22E-02 3.96E-02 1.47E-02 1.46E-02 2.40E-02 2.45E-02 1.46E-02 res: 1.29E-02 1.31E-02 ene: 1.59E-01 3.03E-01 4.15E-01 5.25E-01 5.77E-01 7.15E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.52E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23597 res: 1.43E-05 1.43E-05 5.57E-06 7.72E-07 3.44E-06 8.44E-06 2.09E-05 1.10E-05 res: 2.27E-05 5.08E-04 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23609 res: 6.54E-12 3.93E-11 7.06E-12 1.70E-12 9.10E-12 1.85E-11 2.80E-09 8.50E-09 res: 2.16E-08 3.84E-06 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23621 res: 3.43E-18 1.52E-17 5.74E-18 8.45E-19 6.32E-18 1.41E-17 1.54E-13 2.44E-12 res: 1.73E-11 8.31E-08 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23646 res: 3.43E-18 1.52E-17 5.74E-18 8.45E-19 6.32E-18 1.41E-17 1.77E-17 1.06E-15 res: 2.65E-14 1.35E-09 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23678 res: 3.43E-18 1.52E-17 5.74E-18 8.45E-19 6.32E-18 1.41E-17 1.77E-17 3.64E-17 res: 3.25E-17 6.49E-11 ene: 1.58E-01 3.00E-01 4.14E-01 5.25E-01 5.76E-01 7.13E-01 1.25E+00 1.33E+00 ene: 1.36E+00 1.50E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.5799E-01 2.9956E-01 4.1388E-01 5.2493E-01 5.7632E-01 7.1329E-01 1.2493E+00 1.3282E+00 1.3613E+00 1.4994E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 3.1048E-01 4.5321E-01 6.0136E-01 7.2308E-01 7.7116E-01 8.6073E-01 1.6336E+00 1.6709E+00 1.7817E+00 1.7143E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.6121E-01 1.8492E-01 1.5478E-01 2.1272E-01 1.6020E-01 3.8032E-01 6.1590E-02 1.2101E-01 5.0299E-05 2.5489E-01 Non-SCF iterations; k pt # 30 k= -0.40000 0.40000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 23692 res: 2.91E-02 1.27E-02 1.14E-02 5.75E-02 3.53E-02 1.17E-01 9.46E-02 3.41E-02 res: 5.89E-03 8.34E-03 ene: 2.18E-01 2.72E-01 3.11E-01 5.41E-01 6.08E-01 8.40E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23706 res: 1.13E-06 9.89E-07 4.65E-07 1.49E-06 1.55E-05 2.93E-05 3.50E-05 2.24E-05 res: 3.05E-05 6.04E-05 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23722 res: 4.94E-12 2.13E-12 2.15E-12 9.90E-13 1.55E-10 4.90E-10 6.47E-10 5.57E-09 res: 3.80E-09 4.65E-09 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23745 res: 1.10E-16 3.87E-17 4.00E-17 3.71E-17 9.21E-16 1.95E-16 4.86E-14 1.36E-12 res: 9.21E-14 3.12E-12 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23773 res: 7.30E-19 3.87E-17 4.00E-17 3.71E-17 7.03E-18 1.90E-18 2.68E-17 4.19E-17 res: 5.66E-18 1.49E-15 ene: 2.18E-01 2.71E-01 3.11E-01 5.40E-01 6.05E-01 8.35E-01 1.20E+00 1.24E+00 ene: 1.26E+00 1.40E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.1778E-01 2.7084E-01 3.1072E-01 5.3995E-01 6.0539E-01 8.3489E-01 1.2001E+00 1.2399E+00 1.2579E+00 1.3970E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.8652E-01 4.1176E-01 4.7190E-01 7.4158E-01 7.7569E-01 1.0389E+00 1.5541E+00 1.5579E+00 1.5727E+00 1.5255E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2969E-01 1.6674E-01 2.4049E-01 2.1137E-01 2.2184E-01 2.6740E-01 1.2767E-01 8.6880E-18 1.1726E-01 3.9920E-01 Non-SCF iterations; k pt # 31 k= 0.50000 0.50000 0.00000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 23785 res: 4.97E-02 4.21E-02 4.15E-02 1.80E-02 5.27E-03 7.09E-03 3.93E-02 2.87E-02 res: 9.10E-03 1.80E-02 ene: 1.93E-01 2.60E-01 5.07E-01 5.16E-01 5.21E-01 6.57E-01 1.34E+00 1.41E+00 ene: 1.43E+00 1.57E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23797 res: 2.04E-06 7.64E-05 4.96E-06 1.95E-06 1.67E-05 4.51E-05 1.82E-04 9.22E-05 res: 2.37E-04 1.29E-03 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23809 res: 1.40E-11 1.14E-09 4.96E-11 2.25E-11 8.96E-11 5.86E-10 1.95E-07 1.97E-07 res: 1.20E-07 1.91E-04 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23821 res: 8.79E-18 5.93E-16 2.64E-17 7.71E-18 2.32E-16 3.77E-16 9.96E-11 3.45E-11 res: 3.64E-10 5.86E-05 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23845 res: 8.69E-18 5.27E-18 2.64E-17 7.56E-18 2.84E-18 4.53E-18 2.99E-14 3.64E-13 res: 1.36E-12 1.85E-05 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23870 res: 8.69E-18 5.26E-18 2.64E-17 7.56E-18 2.84E-18 4.53E-18 4.07E-17 1.28E-15 res: 3.41E-15 8.15E-06 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23902 res: 8.69E-18 5.26E-18 2.64E-17 7.56E-18 2.84E-18 4.53E-18 4.07E-17 3.11E-17 res: 2.18E-17 4.00E-06 ene: 1.92E-01 2.47E-01 5.07E-01 5.16E-01 5.16E-01 6.54E-01 1.32E+00 1.40E+00 ene: 1.40E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.9207E-01 2.4665E-01 5.0706E-01 5.1591E-01 5.1591E-01 6.5380E-01 1.3244E+00 1.4027E+00 1.4027E+00 1.5497E+00 mean kinetic energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 3.5759E-01 3.8452E-01 7.3720E-01 7.1197E-01 7.1197E-01 7.4944E-01 1.8061E+00 1.8471E+00 1.8471E+00 1.7627E+00 mean non-local energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.3093E-01 2.2219E-01 5.6763E-18 2.1347E-01 2.1347E-01 4.8092E-01 4.5329E-17 5.8180E-17 4.3866E-17 3.4779E-01 Non-SCF iterations; k pt # 32 k= 0.30000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 23916 res: 5.93E-02 6.16E-02 4.65E-02 3.16E-02 4.03E-02 2.87E-02 1.70E-02 2.15E-02 res: 2.32E-02 9.66E-03 ene: -4.71E-02 5.13E-01 5.65E-01 7.35E-01 7.76E-01 8.31E-01 9.84E-01 1.03E+00 ene: 1.10E+00 1.25E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23932 res: 1.33E-05 7.96E-06 4.71E-05 1.14E-04 4.96E-05 2.36E-05 1.24E-04 1.80E-05 res: 1.83E-04 1.13E-04 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23946 res: 1.99E-10 1.08E-10 6.99E-10 2.08E-09 1.11E-09 2.45E-10 8.75E-09 1.42E-09 res: 5.66E-08 1.01E-04 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23960 res: 1.34E-17 1.17E-16 1.32E-15 4.22E-14 6.75E-14 1.59E-14 1.06E-12 3.61E-13 res: 2.62E-12 3.08E-06 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 23982 res: 1.34E-17 9.52E-19 1.14E-17 1.38E-17 3.02E-17 3.43E-17 1.94E-16 9.31E-18 res: 4.20E-15 3.34E-06 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24017 res: 1.34E-17 9.52E-19 1.14E-17 1.38E-17 3.02E-17 3.43E-17 4.09E-18 9.30E-18 res: 4.48E-17 1.09E-07 ene: -4.84E-02 5.12E-01 5.61E-01 7.27E-01 7.73E-01 8.29E-01 9.78E-01 1.03E+00 ene: 1.09E+00 1.24E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations -4.8433E-02 5.1192E-01 5.6133E-01 7.2746E-01 7.7261E-01 8.2938E-01 9.7756E-01 1.0294E+00 1.0858E+00 1.2394E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 8.5996E-02 7.2358E-01 7.4332E-01 9.5121E-01 1.0138E+00 1.0227E+00 1.2594E+00 1.3107E+00 1.3205E+00 1.5133E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7825E-01 1.1141E-01 2.3832E-01 2.1897E-01 7.7505E-02 2.8359E-01 1.8676E-01 1.4354E-01 1.5536E-01 4.2882E-02 Non-SCF iterations; k pt # 33 k= 0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 24031 res: 6.82E-02 6.27E-02 5.24E-02 2.96E-02 3.18E-02 3.42E-02 3.28E-02 3.00E-02 res: 2.36E-02 1.42E-02 ene: 2.61E-03 3.92E-01 5.29E-01 6.54E-01 7.80E-01 8.92E-01 9.30E-01 1.05E+00 ene: 1.15E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24047 res: 2.05E-06 8.02E-06 1.56E-06 1.03E-05 6.87E-06 6.74E-06 2.36E-05 7.04E-06 res: 1.84E-05 5.35E-05 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24061 res: 6.77E-12 5.09E-11 1.13E-11 1.11E-10 6.57E-11 4.04E-10 1.78E-09 9.71E-11 res: 1.87E-09 3.57E-09 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24077 res: 9.89E-19 1.41E-17 5.02E-18 9.46E-17 2.68E-16 5.77E-15 8.49E-14 1.56E-14 res: 3.59E-14 3.56E-12 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24105 res: 9.89E-19 1.41E-17 5.02E-18 9.46E-17 6.59E-18 1.61E-17 6.05E-18 1.12E-17 res: 1.17E-17 1.46E-15 ene: 2.02E-03 3.90E-01 5.28E-01 6.52E-01 7.78E-01 8.91E-01 9.28E-01 1.05E+00 ene: 1.15E+00 1.21E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.0164E-03 3.9041E-01 5.2833E-01 6.5188E-01 7.7792E-01 8.9111E-01 9.2760E-01 1.0450E+00 1.1514E+00 1.2124E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.3930E-01 5.7186E-01 7.1231E-01 8.5792E-01 1.0073E+00 1.1364E+00 1.1683E+00 1.3005E+00 1.3982E+00 1.4514E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.7748E-01 1.5338E-01 2.0681E-01 2.0888E-01 1.6077E-01 2.1078E-01 1.7870E-01 1.9450E-01 1.2548E-01 1.6777E-01 Non-SCF iterations; k pt # 34 k= 0.50000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 24117 res: 6.12E-02 5.30E-02 6.47E-02 4.24E-02 2.55E-02 3.93E-02 2.08E-02 2.99E-02 res: 1.50E-02 1.22E-02 ene: 7.27E-02 2.70E-01 5.32E-01 5.95E-01 7.84E-01 8.53E-01 1.01E+00 1.09E+00 ene: 1.14E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24133 res: 1.05E-06 1.97E-05 3.81E-05 2.29E-05 5.81E-06 3.76E-05 1.08E-05 2.63E-04 res: 1.53E-04 1.29E-04 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24149 res: 9.42E-12 4.22E-10 8.35E-10 4.06E-10 1.50E-10 1.48E-09 2.94E-09 5.63E-08 res: 4.70E-10 2.70E-08 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24165 res: 9.40E-19 5.58E-17 2.65E-16 1.44E-16 1.56E-16 4.26E-15 4.44E-13 1.78E-11 res: 3.86E-15 5.11E-11 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24194 res: 9.40E-19 5.58E-17 2.18E-18 1.20E-18 1.82E-18 6.01E-17 4.22E-17 2.50E-16 res: 3.02E-17 5.66E-14 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24230 res: 9.40E-19 5.58E-17 2.18E-18 1.20E-18 1.82E-18 6.01E-17 4.22E-17 7.09E-18 res: 3.02E-17 1.20E-16 ene: 7.20E-02 2.68E-01 5.30E-01 5.94E-01 7.83E-01 8.50E-01 1.01E+00 1.07E+00 ene: 1.13E+00 1.27E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 7.2009E-02 2.6827E-01 5.2953E-01 5.9353E-01 7.8350E-01 8.5002E-01 1.0129E+00 1.0724E+00 1.1325E+00 1.2678E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.1386E-01 4.3004E-01 7.1616E-01 7.8771E-01 1.0066E+00 1.0872E+00 1.2924E+00 1.2984E+00 1.3351E+00 1.6236E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7408E-01 1.7307E-01 1.8633E-01 2.2324E-01 1.9343E-01 1.7869E-01 2.1312E-01 1.9833E-01 9.9464E-02 8.4121E-02 Non-SCF iterations; k pt # 35 k= -0.40000 0.20000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 24242 res: 3.96E-02 6.88E-02 8.62E-02 4.25E-02 4.14E-02 3.19E-02 2.78E-02 2.67E-02 res: 1.27E-02 5.60E-03 ene: 1.55E-01 1.69E-01 5.44E-01 5.62E-01 7.97E-01 8.26E-01 1.05E+00 1.11E+00 ene: 1.16E+00 1.24E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24256 res: 3.32E-06 4.58E-06 3.52E-06 1.53E-05 3.80E-06 4.10E-05 1.75E-05 6.80E-06 res: 5.36E-06 4.88E-05 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24274 res: 1.77E-11 1.94E-11 1.74E-11 6.72E-11 4.04E-11 5.40E-10 1.63E-09 1.07E-09 res: 1.47E-09 9.37E-10 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24292 res: 2.58E-16 2.61E-16 2.62E-18 1.06E-17 5.05E-17 7.43E-16 7.20E-14 8.02E-15 res: 3.35E-14 9.81E-14 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24326 res: 6.79E-19 6.16E-19 2.62E-18 1.06E-17 5.05E-17 1.04E-17 6.60E-17 3.47E-17 res: 4.86E-17 5.51E-17 ene: 1.54E-01 1.68E-01 5.43E-01 5.60E-01 7.96E-01 8.21E-01 1.05E+00 1.10E+00 ene: 1.16E+00 1.22E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.5390E-01 1.6841E-01 5.4336E-01 5.5996E-01 7.9576E-01 8.2097E-01 1.0453E+00 1.1045E+00 1.1561E+00 1.2250E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.0198E-01 3.1995E-01 7.4137E-01 7.4197E-01 1.0202E+00 1.0507E+00 1.3204E+00 1.2798E+00 1.4614E+00 1.5143E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1043E-01 2.4066E-01 9.8103E-02 3.1433E-01 2.2019E-01 1.6008E-01 3.1143E-01 2.5481E-02 1.1185E-01 1.3412E-01 Non-SCF iterations; k pt # 36 k= 0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 24338 res: 9.32E-02 3.25E-02 7.93E-02 2.81E-02 4.99E-02 8.73E-02 8.77E-02 4.52E-02 res: 3.18E-02 1.19E-02 ene: 2.03E-02 4.51E-01 5.04E-01 5.52E-01 7.08E-01 7.90E-01 1.05E+00 1.20E+00 ene: 1.26E+00 1.36E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24350 res: 1.48E-05 4.82E-05 3.66E-05 7.94E-05 4.37E-05 1.13E-04 6.16E-05 2.06E-04 res: 3.00E-04 4.85E-03 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24364 res: 2.53E-10 1.78E-09 2.48E-10 1.13E-09 1.68E-09 1.32E-08 1.19E-07 6.33E-07 res: 4.61E-06 1.79E-05 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24378 res: 1.48E-16 1.49E-15 3.86E-16 1.16E-15 1.48E-15 2.29E-14 1.70E-11 3.78E-11 res: 5.74E-09 3.69E-08 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24403 res: 1.14E-18 9.57E-18 3.39E-18 7.06E-18 1.31E-17 5.87E-18 5.14E-16 1.32E-14 res: 1.35E-10 1.08E-09 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24433 res: 1.14E-18 9.57E-18 3.39E-18 7.06E-18 1.31E-17 5.87E-18 6.17E-17 3.37E-17 res: 1.77E-13 9.61E-11 ene: 1.90E-02 4.48E-01 4.99E-01 5.47E-01 7.05E-01 7.80E-01 1.05E+00 1.19E+00 ene: 1.25E+00 1.32E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.9019E-02 4.4765E-01 4.9930E-01 5.4656E-01 7.0513E-01 7.8015E-01 1.0466E+00 1.1917E+00 1.2495E+00 1.3156E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.5658E-01 6.5055E-01 6.7026E-01 7.2826E-01 9.4420E-01 9.4490E-01 1.3213E+00 1.5467E+00 1.5646E+00 1.5683E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7782E-01 1.0989E-01 2.0369E-01 2.4275E-01 9.4545E-02 3.6842E-01 1.4661E-01 1.5204E-01 1.7517E-01 3.3200E-02 Non-SCF iterations; k pt # 37 k= 0.50000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 24445 res: 5.94E-02 2.95E-02 3.44E-02 6.47E-02 3.76E-02 3.14E-02 4.66E-02 3.38E-02 res: 1.56E-02 1.14E-02 ene: 8.24E-02 3.39E-01 4.68E-01 4.92E-01 7.34E-01 8.79E-01 9.90E-01 1.21E+00 ene: 1.29E+00 1.32E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24459 res: 6.95E-06 4.41E-06 8.60E-06 3.66E-05 6.57E-05 2.06E-04 1.46E-04 1.73E-05 res: 6.34E-05 1.72E-04 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24473 res: 6.40E-11 5.38E-11 1.24E-10 4.08E-10 1.56E-09 7.70E-09 6.32E-09 3.12E-09 res: 6.06E-08 1.08E-07 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24487 res: 1.04E-17 1.63E-17 5.13E-17 1.72E-16 2.53E-15 7.78E-14 4.87E-13 5.57E-13 res: 1.03E-10 1.98E-10 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24512 res: 1.04E-17 1.63E-17 5.13E-17 1.34E-18 2.76E-17 4.47E-17 2.62E-17 1.52E-16 res: 9.26E-14 8.18E-13 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24544 res: 1.04E-17 1.63E-17 5.13E-17 1.34E-18 2.76E-17 4.47E-17 2.62E-17 1.56E-17 res: 1.67E-16 2.38E-15 ene: 8.17E-02 3.39E-01 4.67E-01 4.90E-01 7.30E-01 8.64E-01 9.83E-01 1.20E+00 ene: 1.29E+00 1.30E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 8.1695E-02 3.3883E-01 4.6749E-01 4.8957E-01 7.3031E-01 8.6355E-01 9.8263E-01 1.2049E+00 1.2856E+00 1.3036E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.2479E-01 5.1397E-01 6.5197E-01 6.5591E-01 9.5055E-01 1.0853E+00 1.2480E+00 1.5346E+00 1.4989E+00 1.6829E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7326E-01 1.5164E-01 9.4490E-02 3.3535E-01 1.6576E-01 2.6903E-01 1.7457E-01 2.1655E-01 4.0645E-02 5.1459E-02 Non-SCF iterations; k pt # 38 k= -0.40000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 24556 res: 2.90E-02 1.61E-02 2.24E-02 2.10E-02 5.14E-02 2.43E-02 3.11E-02 1.82E-02 res: 3.12E-02 8.59E-03 ene: 1.64E-01 2.30E-01 4.31E-01 4.98E-01 7.56E-01 9.35E-01 1.00E+00 1.16E+00 ene: 1.24E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24570 res: 1.68E-06 3.49E-06 9.15E-06 2.32E-05 3.66E-05 3.16E-05 1.54E-06 2.08E-05 res: 2.99E-05 7.50E-05 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24586 res: 9.28E-12 2.07E-11 5.87E-11 1.40E-10 3.90E-10 1.03E-09 9.10E-11 4.80E-09 res: 3.14E-09 8.74E-09 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24604 res: 1.07E-16 2.94E-16 7.51E-18 2.17E-17 1.78E-16 1.06E-14 4.08E-15 1.82E-13 res: 6.05E-13 3.61E-12 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24631 res: 4.53E-19 1.33E-18 7.51E-18 2.17E-17 1.43E-18 1.32E-17 1.48E-17 6.63E-18 res: 1.61E-16 2.44E-15 ene: 1.63E-01 2.30E-01 4.30E-01 4.96E-01 7.52E-01 9.32E-01 1.00E+00 1.15E+00 ene: 1.24E+00 1.28E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.6338E-01 2.2988E-01 4.2966E-01 4.9560E-01 7.5172E-01 9.3247E-01 1.0033E+00 1.1544E+00 1.2358E+00 1.2812E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.1285E-01 3.8686E-01 6.0048E-01 6.6911E-01 9.6100E-01 1.1815E+00 1.2586E+00 1.4668E+00 1.4943E+00 1.5141E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.5910E-01 1.8123E-01 1.7450E-01 2.6197E-01 2.0276E-01 1.7191E-01 1.8108E-01 1.6487E-01 1.7396E-01 4.8174E-02 Non-SCF iterations; k pt # 39 k= -0.30000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 24643 res: 4.17E-02 1.35E-02 4.16E-02 4.34E-02 6.41E-02 7.25E-02 3.23E-02 2.32E-02 res: 3.19E-02 1.69E-02 ene: 1.36E-01 2.63E-01 4.06E-01 5.32E-01 7.87E-01 9.09E-01 1.04E+00 1.13E+00 ene: 1.20E+00 1.34E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24657 res: 6.52E-06 1.28E-06 7.11E-06 3.58E-05 3.43E-06 3.24E-05 2.13E-04 5.61E-05 res: 1.13E-04 1.96E-04 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24675 res: 4.66E-10 4.80E-11 6.63E-10 4.78E-09 8.34E-10 1.27E-08 1.53E-07 8.36E-08 res: 2.42E-07 7.54E-07 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24691 res: 1.08E-16 1.33E-17 1.73E-16 9.62E-16 6.49E-16 7.13E-14 2.78E-12 6.58E-12 res: 5.02E-12 2.61E-10 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24715 res: 4.09E-19 1.33E-17 8.55E-19 5.85E-18 1.32E-17 9.00E-17 7.88E-17 1.46E-15 res: 3.54E-16 2.51E-12 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24750 res: 4.09E-19 1.33E-17 8.55E-19 5.85E-18 1.32E-17 9.00E-17 7.88E-17 2.97E-17 res: 1.56E-17 1.22E-15 ene: 1.35E-01 2.63E-01 4.05E-01 5.28E-01 7.87E-01 9.07E-01 1.03E+00 1.13E+00 ene: 1.20E+00 1.29E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.3476E-01 2.6267E-01 4.0479E-01 5.2843E-01 7.8656E-01 9.0728E-01 1.0286E+00 1.1292E+00 1.1970E+00 1.2854E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.8100E-01 4.2653E-01 5.6613E-01 7.1061E-01 9.9926E-01 1.1512E+00 1.2993E+00 1.4299E+00 1.4783E+00 1.5171E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.6863E-01 1.6437E-01 2.0752E-01 2.3746E-01 2.1339E-01 1.4642E-01 1.7790E-01 1.6124E-01 1.3137E-01 8.5360E-02 Non-SCF iterations; k pt # 40 k= -0.20000 0.30000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 24760 res: 6.69E-02 1.44E-02 8.68E-02 4.34E-02 3.58E-02 2.92E-02 3.99E-02 2.65E-02 res: 2.11E-02 2.03E-02 ene: 5.99E-02 3.59E-01 4.21E-01 5.85E-01 8.40E-01 8.81E-01 9.35E-01 1.14E+00 ene: 1.21E+00 1.34E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24774 res: 7.21E-06 1.26E-06 3.45E-05 6.49E-05 7.26E-05 1.26E-04 1.51E-04 1.11E-04 res: 2.70E-04 1.30E-03 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.29E-01 1.13E+00 ene: 1.18E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24790 res: 2.16E-10 3.26E-11 9.91E-10 1.89E-09 6.01E-09 2.09E-08 1.82E-08 2.86E-07 res: 9.98E-08 3.89E-06 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24804 res: 1.40E-16 2.89E-17 1.09E-15 2.68E-15 1.34E-13 5.12E-13 8.78E-13 3.32E-11 res: 6.85E-12 1.02E-09 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24826 res: 7.72E-19 2.89E-17 6.52E-18 2.14E-17 1.43E-18 1.31E-17 7.16E-17 8.94E-15 res: 6.19E-15 3.46E-11 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24858 res: 7.72E-19 2.89E-17 6.52E-18 2.14E-17 1.43E-18 1.31E-17 7.16E-17 2.51E-17 res: 3.62E-17 5.00E-13 ene: 5.89E-02 3.58E-01 4.18E-01 5.81E-01 8.35E-01 8.76E-01 9.28E-01 1.13E+00 ene: 1.18E+00 1.31E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 5.8904E-02 3.5818E-01 4.1821E-01 5.8123E-01 8.3475E-01 8.7562E-01 9.2850E-01 1.1283E+00 1.1823E+00 1.3107E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.9937E-01 5.4759E-01 5.6714E-01 7.7300E-01 1.0610E+00 1.1323E+00 1.1497E+00 1.4347E+00 1.4366E+00 1.6087E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.7530E-01 1.1723E-01 2.5211E-01 2.1978E-01 2.1886E-01 7.8747E-02 2.6130E-01 1.1727E-01 2.3654E-01 2.9418E-02 Non-SCF iterations; k pt # 41 k= 0.50000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 24870 res: 5.29E-02 1.77E-02 4.05E-02 5.76E-03 2.87E-02 1.36E-02 1.79E-02 2.36E-02 res: 1.65E-02 6.18E-03 ene: 1.11E-01 3.79E-01 4.10E-01 4.70E-01 6.67E-01 7.58E-01 1.14E+00 1.32E+00 ene: 1.34E+00 1.47E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24884 res: 1.91E-06 2.76E-05 6.82E-06 4.17E-05 1.04E-05 1.10E-04 8.86E-05 5.76E-05 res: 1.61E-04 8.35E-04 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24898 res: 1.86E-11 2.97E-10 9.83E-11 4.17E-10 6.64E-11 1.30E-09 1.34E-08 1.15E-07 res: 2.01E-07 1.27E-05 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24910 res: 1.93E-18 6.77E-17 3.23E-17 1.13E-16 2.96E-17 8.99E-16 1.56E-13 1.26E-10 res: 5.13E-10 3.53E-07 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24936 res: 1.93E-18 6.76E-17 3.23E-17 9.05E-19 2.96E-17 5.78E-18 7.95E-17 1.35E-13 res: 5.94E-13 9.77E-09 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24964 res: 1.93E-18 6.76E-17 3.23E-17 9.05E-19 2.96E-17 5.78E-18 7.95E-17 2.02E-16 res: 1.79E-15 2.90E-10 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 24998 res: 1.93E-18 6.76E-17 3.23E-17 9.05E-19 2.96E-17 5.78E-18 7.95E-17 3.74E-17 res: 1.56E-17 8.33E-12 ene: 1.11E-01 3.77E-01 4.09E-01 4.67E-01 6.65E-01 7.47E-01 1.13E+00 1.32E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.1095E-01 3.7671E-01 4.0900E-01 4.6666E-01 6.6534E-01 7.4723E-01 1.1301E+00 1.3154E+00 1.3361E+00 1.4498E+00 mean kinetic energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 2.5681E-01 5.4342E-01 6.0717E-01 6.2536E-01 9.0165E-01 8.9961E-01 1.4302E+00 1.7266E+00 1.7257E+00 1.6858E+00 mean non-local energy (hartree) for 10 bands after 7 non-SCF iterations with 4 CG line minimizations 1.7081E-01 1.5687E-01 1.0998E-01 3.0493E-01 1.0220E-01 3.9314E-01 1.2915E-01 6.7948E-02 1.1127E-01 4.5093E-02 Non-SCF iterations; k pt # 42 k= -0.40000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 25010 res: 2.92E-02 1.95E-02 1.77E-02 3.12E-02 5.56E-02 3.32E-02 3.50E-02 4.12E-02 res: 1.75E-02 2.04E-02 ene: 1.85E-01 3.09E-01 3.33E-01 4.58E-01 7.09E-01 8.48E-01 1.09E+00 1.21E+00 ene: 1.35E+00 1.49E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25024 res: 3.01E-06 1.76E-06 6.71E-06 7.86E-06 2.19E-05 1.54E-05 1.27E-04 1.66E-04 res: 9.93E-05 7.63E-04 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25044 res: 1.78E-11 1.00E-09 5.53E-09 1.23E-10 2.61E-10 5.78E-10 2.75E-08 6.17E-08 res: 2.13E-08 4.29E-06 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25058 res: 3.86E-18 4.51E-16 2.94E-15 8.33E-17 2.17E-16 2.12E-15 3.02E-12 2.51E-12 res: 2.68E-11 3.43E-08 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25084 res: 3.86E-18 1.71E-18 9.55E-18 8.33E-17 1.31E-18 1.41E-17 3.06E-16 1.52E-16 res: 2.53E-14 8.94E-10 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25117 res: 3.86E-18 1.71E-18 9.55E-18 8.33E-17 1.31E-18 1.41E-17 1.57E-17 1.48E-17 res: 4.27E-17 9.92E-12 ene: 1.84E-01 3.09E-01 3.32E-01 4.57E-01 7.06E-01 8.44E-01 1.09E+00 1.20E+00 ene: 1.34E+00 1.45E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.8422E-01 3.0886E-01 3.3178E-01 4.5652E-01 7.0648E-01 8.4374E-01 1.0855E+00 1.1985E+00 1.3376E+00 1.4511E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 3.3872E-01 4.7854E-01 4.8672E-01 6.2139E-01 9.2003E-01 1.0519E+00 1.3559E+00 1.5155E+00 1.6852E+00 1.7100E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.5733E-01 1.0576E-01 2.4650E-01 2.6285E-01 1.6917E-01 2.8408E-01 1.3608E-01 1.2166E-01 1.0578E-01 1.0854E-01 Non-SCF iterations; k pt # 43 k= -0.30000 0.40000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 25131 res: 3.40E-02 5.97E-03 3.43E-02 4.75E-02 4.25E-02 2.71E-02 2.06E-02 2.05E-02 res: 2.46E-02 1.20E-02 ene: 2.16E-01 2.57E-01 3.18E-01 4.85E-01 7.48E-01 9.84E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.38E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25147 res: 3.66E-06 3.16E-06 6.89E-06 1.23E-05 4.12E-05 3.94E-06 4.18E-05 3.44E-05 res: 1.43E-06 1.21E-05 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25163 res: 8.12E-12 6.63E-12 1.32E-11 3.26E-11 1.36E-10 4.09E-11 5.37E-10 1.23E-10 res: 4.69E-11 2.29E-09 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25185 res: 1.20E-16 1.03E-16 2.00E-16 3.48E-18 4.94E-17 6.67E-16 1.02E-14 1.96E-14 res: 1.48E-14 3.19E-12 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25217 res: 5.32E-19 4.69E-19 8.92E-19 3.48E-18 4.94E-17 7.71E-18 9.10E-18 4.74E-17 res: 1.93E-17 4.48E-15 ene: 2.15E-01 2.56E-01 3.17E-01 4.83E-01 7.41E-01 9.83E-01 1.04E+00 1.08E+00 ene: 1.28E+00 1.37E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.1533E-01 2.5639E-01 3.1698E-01 4.8349E-01 7.4142E-01 9.8320E-01 1.0393E+00 1.0768E+00 1.2802E+00 1.3739E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.6993E-01 4.2988E-01 4.5334E-01 6.5314E-01 9.4313E-01 1.2301E+00 1.2974E+00 1.3307E+00 1.6143E+00 1.5423E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.5248E-01 1.2777E-01 2.6240E-01 2.5113E-01 2.0934E-01 1.9207E-01 6.5456E-02 2.2537E-01 7.5940E-02 3.1065E-01 Non-SCF iterations; k pt # 44 k= -0.40000 0.50000 0.10000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 25229 res: 3.39E-02 7.99E-03 1.98E-02 3.70E-02 7.82E-03 3.56E-02 1.86E-02 2.19E-02 res: 1.41E-02 1.79E-02 ene: 2.05E-01 2.63E-01 3.97E-01 4.56E-01 6.54E-01 7.39E-01 1.24E+00 1.25E+00 ene: 1.42E+00 1.56E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25241 res: 2.38E-06 2.63E-05 6.81E-06 1.71E-05 1.21E-05 2.43E-05 2.49E-05 1.65E-04 res: 2.00E-04 2.52E-03 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.54E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25263 res: 1.74E-09 1.34E-10 4.56E-09 1.56E-08 5.05E-11 2.24E-10 1.08E-07 2.53E-08 res: 5.66E-07 2.09E-05 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25275 res: 5.75E-16 6.47E-17 1.22E-15 3.49E-15 2.96E-17 1.50E-16 5.31E-12 9.92E-13 res: 6.01E-10 1.21E-06 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25299 res: 1.25E-18 6.47E-17 4.52E-18 1.14E-17 2.96E-17 7.73E-19 5.89E-16 1.57E-16 res: 1.61E-12 1.01E-07 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25331 res: 1.25E-18 6.47E-17 4.52E-18 1.14E-17 2.96E-17 7.73E-19 7.08E-17 2.07E-17 res: 3.68E-15 3.53E-08 ene: 2.05E-01 2.60E-01 3.96E-01 4.54E-01 6.53E-01 7.36E-01 1.23E+00 1.24E+00 ene: 1.41E+00 1.53E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.0492E-01 2.5960E-01 3.9607E-01 4.5405E-01 6.5256E-01 7.3636E-01 1.2311E+00 1.2379E+00 1.4072E+00 1.5339E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 3.7205E-01 3.9840E-01 5.9275E-01 6.0990E-01 8.8672E-01 8.8333E-01 1.5916E+00 1.5480E+00 1.8590E+00 1.7745E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.3030E-01 2.1390E-01 1.0984E-01 2.9545E-01 1.0344E-01 3.9864E-01 1.3047E-01 5.3384E-02 4.2153E-15 2.8153E-01 Non-SCF iterations; k pt # 45 k= -0.40000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 25343 res: 3.68E-02 1.11E-02 1.51E-02 4.21E-02 2.44E-02 3.64E-02 4.88E-02 2.36E-02 res: 1.88E-02 2.10E-02 ene: 1.51E-01 3.20E-01 3.76E-01 4.32E-01 8.39E-01 8.98E-01 9.46E-01 1.18E+00 ene: 1.33E+00 1.42E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25357 res: 1.98E-05 1.47E-05 1.32E-05 1.40E-04 5.03E-05 3.07E-04 1.24E-04 2.10E-04 res: 1.48E-04 3.78E-04 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25373 res: 2.30E-10 2.80E-10 2.44E-10 2.05E-09 1.50E-09 1.05E-08 2.03E-09 2.58E-08 res: 7.84E-08 9.98E-07 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25391 res: 2.66E-15 6.59E-17 5.84E-17 4.17E-16 2.26E-15 2.22E-14 1.48E-14 9.31E-12 res: 5.35E-11 4.67E-08 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25417 res: 1.96E-17 6.58E-17 5.84E-17 3.32E-18 1.57E-17 1.56E-17 1.80E-17 5.52E-16 res: 1.96E-13 2.29E-10 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25449 res: 1.96E-17 6.58E-17 5.84E-17 3.32E-18 1.57E-17 1.56E-17 1.80E-17 1.45E-17 res: 2.12E-16 1.16E-11 ene: 1.50E-01 3.20E-01 3.75E-01 4.24E-01 8.33E-01 8.77E-01 9.40E-01 1.17E+00 ene: 1.32E+00 1.41E+00 eigenvalues (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.5019E-01 3.1957E-01 3.7484E-01 4.2448E-01 8.3262E-01 8.7683E-01 9.3984E-01 1.1685E+00 1.3155E+00 1.4103E+00 mean kinetic energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 2.9980E-01 5.0409E-01 5.2846E-01 5.8022E-01 1.0946E+00 1.1012E+00 1.1680E+00 1.4719E+00 1.6926E+00 1.6485E+00 mean non-local energy (hartree) for 10 bands after 6 non-SCF iterations with 4 CG line minimizations 1.6600E-01 1.1826E-01 1.6987E-01 3.1960E-01 9.1267E-02 3.0244E-01 2.0538E-01 1.3669E-01 9.0319E-02 1.0264E-01 Non-SCF iterations; k pt # 46 k= -0.30000 0.40000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 25463 res: 2.74E-02 2.96E-02 5.07E-02 2.65E-02 7.24E-02 2.33E-02 1.76E-02 6.03E-02 res: 4.87E-02 1.33E-02 ene: 2.31E-01 2.42E-01 3.66E-01 3.98E-01 8.67E-01 8.97E-01 9.97E-01 1.06E+00 ene: 1.35E+00 1.45E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25479 res: 7.40E-07 2.10E-06 2.16E-06 3.51E-06 4.84E-06 2.18E-05 4.24E-05 3.09E-05 res: 3.74E-05 1.84E-04 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25495 res: 2.99E-12 5.27E-12 2.69E-12 9.94E-12 1.14E-10 7.52E-10 3.48E-09 2.45E-09 res: 5.86E-08 2.57E-06 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25511 res: 1.36E-18 9.38E-19 1.14E-18 2.55E-18 9.74E-16 7.00E-15 1.81E-13 2.70E-13 res: 6.86E-11 1.17E-08 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25539 res: 1.36E-18 9.38E-19 1.14E-18 2.55E-18 8.49E-18 7.48E-17 5.64E-18 1.82E-17 res: 5.11E-14 2.54E-10 ene: 2.30E-01 2.42E-01 3.65E-01 3.97E-01 8.66E-01 8.93E-01 9.92E-01 1.05E+00 ene: 1.35E+00 1.44E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.3033E-01 2.4173E-01 3.6512E-01 3.9740E-01 8.6593E-01 8.9340E-01 9.9214E-01 1.0512E+00 1.3483E+00 1.4364E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 3.8976E-01 4.0432E-01 5.3384E-01 5.3681E-01 1.1096E+00 1.1334E+00 1.2460E+00 1.2778E+00 1.7271E+00 1.6750E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1183E-01 1.9665E-01 8.9781E-02 3.9141E-01 2.0691E-01 1.4226E-01 1.6237E-01 2.2601E-01 1.0742E-01 3.3900E-02 Non-SCF iterations; k pt # 47 k= -0.30000 0.50000 0.20000 band residuals: cgwf : number of one-way 3D ffts skipped in cgwf until now = 25555 res: 2.02E-02 8.51E-03 2.60E-03 5.35E-02 5.91E-02 2.56E-02 1.64E-02 2.18E-02 res: 2.25E-02 1.28E-02 ene: 2.44E-01 2.98E-01 3.07E-01 3.78E-01 8.23E-01 8.80E-01 1.03E+00 1.08E+00 ene: 1.42E+00 1.57E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25575 res: 1.38E-06 2.74E-05 5.43E-06 6.94E-06 2.34E-05 5.49E-05 5.17E-06 1.02E-04 res: 1.28E-04 4.45E-04 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.56E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25599 res: 4.80E-10 3.36E-09 5.71E-10 1.96E-09 3.72E-10 8.81E-10 1.39E-10 5.49E-09 res: 2.19E-07 9.79E-05 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25615 res: 7.42E-17 1.10E-15 2.60E-16 7.19E-16 6.91E-16 2.74E-15 1.26E-14 3.34E-13 res: 1.22E-09 7.48E-06 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 cgwf : number of one-way 3D ffts skipped in cgwf until now = 25644 res: 7.34E-17 3.58E-18 6.10E-19 3.09E-18 7.33E-18 4.03E-17 9.96E-18 2.68E-17 res: 2.22E-12 1.98E-06 ene: 2.44E-01 2.96E-01 3.07E-01 3.76E-01 8.21E-01 8.76E-01 1.03E+00 1.07E+00 ene: 1.42E+00 1.55E+00 eigenvalues (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 2.4351E-01 2.9608E-01 3.0668E-01 3.7605E-01 8.2059E-01 8.7593E-01 1.0269E+00 1.0700E+00 1.4156E+00 1.5540E+00 mean kinetic energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 4.1546E-01 4.3915E-01 4.8957E-01 5.0552E-01 1.0782E+00 1.0809E+00 1.2826E+00 1.3079E+00 1.8816E+00 1.8449E+00 mean non-local energy (hartree) for 10 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2850E-01 1.5750E-01 1.1836E-01 3.8522E-01 9.3386E-02 3.2987E-01 6.7565E-02 2.5310E-01 2.6845E-12 1.1525E-01 ioarr: writing density data ioarr: file name is io_files/al_ecut4_kpt3x10_out_DS2_DEN ioarr: data written to disk file io_files/al_ecut4_kpt3x10_out_DS2_DEN ====================================================================== Calculating and writing out Kohn-Sham electronic Structure file Using conjugate gradient wavefunctions and energies (kssform=3) Sorting g-vecs for an output of states on an unique "big" PW basis. The inversion is the symmetry operation no. 2 The symmetry operations no. 1 and no. 2 are related through the inversion. The symmetry operation no. 2 will be suppressed. The symmetry operations no. 3 and no. 4 are related through the inversion. The symmetry operation no. 4 will be suppressed. The symmetry operations no. 5 and no. 6 are related through the inversion. The symmetry operation no. 6 will be suppressed. The symmetry operations no. 7 and no. 8 are related through the inversion. The symmetry operation no. 8 will be suppressed. The symmetry operations no. 9 and no. 10 are related through the inversion. The symmetry operation no. 9 will be suppressed. The symmetry operations no. 11 and no. 12 are related through the inversion. The symmetry operation no. 11 will be suppressed. The symmetry operations no. 13 and no. 14 are related through the inversion. The symmetry operation no. 13 will be suppressed. The symmetry operations no. 15 and no. 16 are related through the inversion. The symmetry operation no. 15 will be suppressed. The symmetry operations no. 17 and no. 18 are related through the inversion. The symmetry operation no. 18 will be suppressed. The symmetry operations no. 19 and no. 20 are related through the inversion. The symmetry operation no. 20 will be suppressed. The symmetry operations no. 21 and no. 22 are related through the inversion. The symmetry operation no. 22 will be suppressed. The symmetry operations no. 23 and no. 24 are related through the inversion. The symmetry operation no. 24 will be suppressed. The symmetry operations no. 25 and no. 26 are related through the inversion. The symmetry operation no. 25 will be suppressed. The symmetry operations no. 27 and no. 28 are related through the inversion. The symmetry operation no. 27 will be suppressed. The symmetry operations no. 29 and no. 30 are related through the inversion. The symmetry operation no. 29 will be suppressed. The symmetry operations no. 31 and no. 32 are related through the inversion. The symmetry operation no. 31 will be suppressed. The symmetry operations no. 33 and no. 34 are related through the inversion. The symmetry operation no. 34 will be suppressed. The symmetry operations no. 35 and no. 36 are related through the inversion. The symmetry operation no. 36 will be suppressed. The symmetry operations no. 37 and no. 38 are related through the inversion. The symmetry operation no. 38 will be suppressed. The symmetry operations no. 39 and no. 40 are related through the inversion. The symmetry operation no. 40 will be suppressed. The symmetry operations no. 41 and no. 42 are related through the inversion. The symmetry operation no. 41 will be suppressed. The symmetry operations no. 43 and no. 44 are related through the inversion. The symmetry operation no. 43 will be suppressed. The symmetry operations no. 45 and no. 46 are related through the inversion. The symmetry operation no. 45 will be suppressed. The symmetry operations no. 47 and no. 48 are related through the inversion. The symmetry operation no. 47 will be suppressed. Inversion related operations have been suppressed from symmetries list. Shells found: number of shell number of G vectors cut-off energy 1 1 0.000 2 9 1.053 3 15 1.404 4 27 2.807 5 51 3.860 6 59 4.211 7 65 5.615 8 89 6.667 9 113 7.018 Since the number of g's to be written on file was 0 or too large, it has been set to the max. value., computed from the union of the sets of G vectors for the different k-points. Number of g-vectors written on file is: 113 Number of bands written on file is: 10 Amount of disk space required by _STA file= 0.82 Mbytes. Opening file for KS structure output: io_files/al_ecut4_kpt3x10_out_DS2_KSS number of Gamma centered plane waves 113 number of Gamma centered shells 9 number of bands 10 maximum angular momentum components 3 number of symmetry operations 24 (without inversion) * g( 1)= 0 0 0 * g( 2)= -1 0 0 * g( 3)= 1 0 0 * g( 4)= 0 0 -1 * g( 5)= 0 0 1 * g( 6)= 1 1 1 * g( 7)= -1 -1 -1 * g( 8)= 0 -1 0 * g( 107)= 1 -1 2 * g( 108)= -3 -1 -2 * g( 109)= 3 1 2 * g( 110)= -1 -2 1 * g( 111)= 1 2 -1 * g( 112)= 3 2 1 * g( 113)= -3 -2 -1 k-point 1 SPIN UP: Eigenvalues in Hartrees for ikpt= 1 SPIN UP: 1 -0.1181 0.7996 0.7996 0.7996 0.8337 0.8337 0.8337 0.9353 1.0565 1.0565 Writing out eigenvalues/vectors for ikpt= 1 SPIN UP: Occupation numbers for ikpt= 1 SPIN UP: 1 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 2 SPIN UP: Eigenvalues in Hartrees for ikpt= 2 SPIN UP: 2 -0.1065 0.6623 0.7658 0.7658 0.8667 0.8879 0.8879 1.0133 1.0133 1.0349 Writing out eigenvalues/vectors for ikpt= 2 SPIN UP: Occupation numbers for ikpt= 2 SPIN UP: 2 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 3 SPIN UP: Eigenvalues in Hartrees for ikpt= 3 SPIN UP: 3 -0.0759 0.5085 0.7308 0.7308 0.8555 0.9057 0.9057 0.9960 0.9960 1.0490 Writing out eigenvalues/vectors for ikpt= 3 SPIN UP: Occupation numbers for ikpt= 3 SPIN UP: 3 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 4 SPIN UP: Eigenvalues in Hartrees for ikpt= 4 SPIN UP: 4 -0.0252 0.3677 0.7163 0.7163 0.8390 0.8390 0.8495 0.9819 1.0930 1.0930 Writing out eigenvalues/vectors for ikpt= 4 SPIN UP: Occupation numbers for ikpt= 4 SPIN UP: 4 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 5 SPIN UP: Eigenvalues in Hartrees for ikpt= 5 SPIN UP: 5 0.0454 0.2429 0.7195 0.7195 0.7829 0.7829 0.8603 0.9268 1.2184 1.2184 Writing out eigenvalues/vectors for ikpt= 5 SPIN UP: Occupation numbers for ikpt= 5 SPIN UP: 5 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 6 SPIN UP: Eigenvalues in Hartrees for ikpt= 6 SPIN UP: 6 0.1281 0.1418 0.7339 0.7339 0.7505 0.7505 0.8807 0.8892 1.3038 1.3038 Writing out eigenvalues/vectors for ikpt= 6 SPIN UP: Occupation numbers for ikpt= 6 SPIN UP: 6 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 7 SPIN UP: Eigenvalues in Hartrees for ikpt= 7 SPIN UP: 7 -0.1030 0.7067 0.7067 0.7206 0.8049 0.9210 0.9500 0.9500 1.0419 1.0936 Writing out eigenvalues/vectors for ikpt= 7 SPIN UP: Occupation numbers for ikpt= 7 SPIN UP: 7 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 8 SPIN UP: Eigenvalues in Hartrees for ikpt= 8 SPIN UP: 8 -0.0799 0.5643 0.6671 0.7244 0.8113 0.8474 0.9642 0.9957 1.0655 1.1379 Writing out eigenvalues/vectors for ikpt= 8 SPIN UP: Occupation numbers for ikpt= 8 SPIN UP: 8 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 9 SPIN UP: Eigenvalues in Hartrees for ikpt= 9 SPIN UP: 9 -0.0355 0.4206 0.6464 0.7114 0.7376 0.9221 0.9445 0.9679 1.0737 1.1438 Writing out eigenvalues/vectors for ikpt= 9 SPIN UP: Occupation numbers for ikpt= 9 SPIN UP: 9 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 10 SPIN UP: Eigenvalues in Hartrees for ikpt= 10 SPIN UP: 10 0.0289 0.2912 0.6448 0.6745 0.7118 0.8874 0.9502 1.0006 1.0746 1.2595 Writing out eigenvalues/vectors for ikpt= 10 SPIN UP: Occupation numbers for ikpt= 10 SPIN UP: 10 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 11 SPIN UP: Eigenvalues in Hartrees for ikpt= 11 SPIN UP: 11 0.1113 0.1786 0.6283 0.6601 0.7291 0.8427 0.9491 0.9833 1.1948 1.3064 Writing out eigenvalues/vectors for ikpt= 11 SPIN UP: Occupation numbers for ikpt= 11 SPIN UP: 11 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 12 SPIN UP: Eigenvalues in Hartrees for ikpt= 12 SPIN UP: 12 0.0818 0.2138 0.5995 0.6933 0.7628 0.8157 0.9240 1.0125 1.1930 1.2524 Writing out eigenvalues/vectors for ikpt= 12 SPIN UP: Occupation numbers for ikpt= 12 SPIN UP: 12 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 13 SPIN UP: Eigenvalues in Hartrees for ikpt= 13 SPIN UP: 13 0.0055 0.3330 0.5902 0.7432 0.8128 0.8147 0.9108 1.0543 1.0603 1.1667 Writing out eigenvalues/vectors for ikpt= 13 SPIN UP: Occupation numbers for ikpt= 13 SPIN UP: 13 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 14 SPIN UP: Eigenvalues in Hartrees for ikpt= 14 SPIN UP: 14 -0.0519 0.4669 0.6005 0.8000 0.8315 0.8827 0.9074 0.9509 1.0311 1.1459 Writing out eigenvalues/vectors for ikpt= 14 SPIN UP: Occupation numbers for ikpt= 14 SPIN UP: 14 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 15 SPIN UP: Eigenvalues in Hartrees for ikpt= 15 SPIN UP: 15 -0.0895 0.6008 0.6417 0.8301 0.8447 0.8965 0.9239 0.9490 0.9738 1.1381 Writing out eigenvalues/vectors for ikpt= 15 SPIN UP: Occupation numbers for ikpt= 15 SPIN UP: 15 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 16 SPIN UP: Eigenvalues in Hartrees for ikpt= 16 SPIN UP: 16 -0.0623 0.6234 0.6234 0.6294 0.7163 0.7505 1.0905 1.0905 1.1312 1.2159 Writing out eigenvalues/vectors for ikpt= 16 SPIN UP: Occupation numbers for ikpt= 16 SPIN UP: 16 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 17 SPIN UP: Eigenvalues in Hartrees for ikpt= 17 SPIN UP: 17 -0.0251 0.4895 0.5965 0.6266 0.6532 0.7787 1.0779 1.1156 1.2000 1.2190 Writing out eigenvalues/vectors for ikpt= 17 SPIN UP: Occupation numbers for ikpt= 17 SPIN UP: 17 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 18 SPIN UP: Eigenvalues in Hartrees for ikpt= 18 SPIN UP: 18 0.0322 0.3573 0.5560 0.5875 0.6561 0.8808 1.0132 1.1086 1.1681 1.3098 Writing out eigenvalues/vectors for ikpt= 18 SPIN UP: Occupation numbers for ikpt= 18 SPIN UP: 18 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 19 SPIN UP: Eigenvalues in Hartrees for ikpt= 19 SPIN UP: 19 0.1085 0.2398 0.5030 0.5974 0.6684 0.9664 0.9905 1.0893 1.1593 1.3180 Writing out eigenvalues/vectors for ikpt= 19 SPIN UP: Occupation numbers for ikpt= 19 SPIN UP: 19 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 20 SPIN UP: Eigenvalues in Hartrees for ikpt= 20 SPIN UP: 20 0.1377 0.2044 0.4694 0.6247 0.6986 0.9336 1.0228 1.1536 1.1736 1.1862 Writing out eigenvalues/vectors for ikpt= 20 SPIN UP: Occupation numbers for ikpt= 20 SPIN UP: 20 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 21 SPIN UP: Eigenvalues in Hartrees for ikpt= 21 SPIN UP: 21 0.0556 0.3141 0.4558 0.6697 0.7457 0.9187 1.0003 1.0443 1.1369 1.2342 Writing out eigenvalues/vectors for ikpt= 21 SPIN UP: Occupation numbers for ikpt= 21 SPIN UP: 21 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 22 SPIN UP: Eigenvalues in Hartrees for ikpt= 22 SPIN UP: 22 -0.0083 0.4221 0.4803 0.7320 0.8085 0.9110 0.9334 0.9684 1.0679 1.2769 Writing out eigenvalues/vectors for ikpt= 22 SPIN UP: Occupation numbers for ikpt= 22 SPIN UP: 22 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 23 SPIN UP: Eigenvalues in Hartrees for ikpt= 23 SPIN UP: 23 0.0050 0.5302 0.5618 0.5636 0.5636 0.6989 1.1929 1.2210 1.2210 1.3883 Writing out eigenvalues/vectors for ikpt= 23 SPIN UP: Occupation numbers for ikpt= 23 SPIN UP: 23 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 24 SPIN UP: Eigenvalues in Hartrees for ikpt= 24 SPIN UP: 24 0.0552 0.4357 0.4535 0.5488 0.6018 0.7356 1.1545 1.2381 1.3369 1.3635 Writing out eigenvalues/vectors for ikpt= 24 SPIN UP: Occupation numbers for ikpt= 24 SPIN UP: 24 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 25 SPIN UP: Eigenvalues in Hartrees for ikpt= 25 SPIN UP: 25 0.1244 0.3180 0.3931 0.5518 0.6176 0.8454 1.1060 1.2004 1.3342 1.3504 Writing out eigenvalues/vectors for ikpt= 25 SPIN UP: Occupation numbers for ikpt= 25 SPIN UP: 25 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 26 SPIN UP: Eigenvalues in Hartrees for ikpt= 26 SPIN UP: 26 0.2049 0.2182 0.3543 0.5726 0.6434 0.9802 1.0620 1.1505 1.1945 1.3140 Writing out eigenvalues/vectors for ikpt= 26 SPIN UP: Occupation numbers for ikpt= 26 SPIN UP: 26 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 27 SPIN UP: Eigenvalues in Hartrees for ikpt= 27 SPIN UP: 27 0.1253 0.2943 0.3558 0.6127 0.6878 1.0437 1.0517 1.0872 1.1098 1.2625 Writing out eigenvalues/vectors for ikpt= 27 SPIN UP: Occupation numbers for ikpt= 27 SPIN UP: 27 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 28 SPIN UP: Eigenvalues in Hartrees for ikpt= 28 SPIN UP: 28 0.0978 0.3650 0.5208 0.5280 0.5280 0.6657 1.2742 1.3384 1.3384 1.5003 Writing out eigenvalues/vectors for ikpt= 28 SPIN UP: Occupation numbers for ikpt= 28 SPIN UP: 28 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 29 SPIN UP: Eigenvalues in Hartrees for ikpt= 29 SPIN UP: 29 0.1580 0.2996 0.4139 0.5249 0.5763 0.7133 1.2493 1.3282 1.3613 1.4994 Writing out eigenvalues/vectors for ikpt= 29 SPIN UP: Occupation numbers for ikpt= 29 SPIN UP: 29 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 30 SPIN UP: Eigenvalues in Hartrees for ikpt= 30 SPIN UP: 30 0.2178 0.2708 0.3107 0.5399 0.6054 0.8349 1.2001 1.2399 1.2579 1.3970 Writing out eigenvalues/vectors for ikpt= 30 SPIN UP: Occupation numbers for ikpt= 30 SPIN UP: 30 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 31 SPIN UP: Eigenvalues in Hartrees for ikpt= 31 SPIN UP: 31 0.1921 0.2467 0.5071 0.5159 0.5159 0.6538 1.3244 1.4027 1.4027 1.5497 Writing out eigenvalues/vectors for ikpt= 31 SPIN UP: Occupation numbers for ikpt= 31 SPIN UP: 31 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 32 SPIN UP: Eigenvalues in Hartrees for ikpt= 32 SPIN UP: 32 -0.0484 0.5119 0.5613 0.7275 0.7726 0.8294 0.9776 1.0294 1.0858 1.2394 Writing out eigenvalues/vectors for ikpt= 32 SPIN UP: Occupation numbers for ikpt= 32 SPIN UP: 32 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 33 SPIN UP: Eigenvalues in Hartrees for ikpt= 33 SPIN UP: 33 0.0020 0.3904 0.5283 0.6519 0.7779 0.8911 0.9276 1.0450 1.1514 1.2124 Writing out eigenvalues/vectors for ikpt= 33 SPIN UP: Occupation numbers for ikpt= 33 SPIN UP: 33 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 34 SPIN UP: Eigenvalues in Hartrees for ikpt= 34 SPIN UP: 34 0.0720 0.2683 0.5295 0.5935 0.7835 0.8500 1.0129 1.0724 1.1325 1.2678 Writing out eigenvalues/vectors for ikpt= 34 SPIN UP: Occupation numbers for ikpt= 34 SPIN UP: 34 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 35 SPIN UP: Eigenvalues in Hartrees for ikpt= 35 SPIN UP: 35 0.1539 0.1684 0.5434 0.5600 0.7958 0.8210 1.0453 1.1045 1.1561 1.2250 Writing out eigenvalues/vectors for ikpt= 35 SPIN UP: Occupation numbers for ikpt= 35 SPIN UP: 35 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 36 SPIN UP: Eigenvalues in Hartrees for ikpt= 36 SPIN UP: 36 0.0190 0.4476 0.4993 0.5466 0.7051 0.7802 1.0466 1.1917 1.2495 1.3156 Writing out eigenvalues/vectors for ikpt= 36 SPIN UP: Occupation numbers for ikpt= 36 SPIN UP: 36 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 37 SPIN UP: Eigenvalues in Hartrees for ikpt= 37 SPIN UP: 37 0.0817 0.3388 0.4675 0.4896 0.7303 0.8635 0.9826 1.2049 1.2856 1.3036 Writing out eigenvalues/vectors for ikpt= 37 SPIN UP: Occupation numbers for ikpt= 37 SPIN UP: 37 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 38 SPIN UP: Eigenvalues in Hartrees for ikpt= 38 SPIN UP: 38 0.1634 0.2299 0.4297 0.4956 0.7517 0.9325 1.0033 1.1544 1.2358 1.2812 Writing out eigenvalues/vectors for ikpt= 38 SPIN UP: Occupation numbers for ikpt= 38 SPIN UP: 38 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 39 SPIN UP: Eigenvalues in Hartrees for ikpt= 39 SPIN UP: 39 0.1348 0.2627 0.4048 0.5284 0.7866 0.9073 1.0286 1.1292 1.1970 1.2854 Writing out eigenvalues/vectors for ikpt= 39 SPIN UP: Occupation numbers for ikpt= 39 SPIN UP: 39 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 40 SPIN UP: Eigenvalues in Hartrees for ikpt= 40 SPIN UP: 40 0.0589 0.3582 0.4182 0.5812 0.8348 0.8756 0.9285 1.1283 1.1823 1.3107 Writing out eigenvalues/vectors for ikpt= 40 SPIN UP: Occupation numbers for ikpt= 40 SPIN UP: 40 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 41 SPIN UP: Eigenvalues in Hartrees for ikpt= 41 SPIN UP: 41 0.1109 0.3767 0.4090 0.4667 0.6653 0.7472 1.1301 1.3154 1.3361 1.4498 Writing out eigenvalues/vectors for ikpt= 41 SPIN UP: Occupation numbers for ikpt= 41 SPIN UP: 41 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 42 SPIN UP: Eigenvalues in Hartrees for ikpt= 42 SPIN UP: 42 0.1842 0.3089 0.3318 0.4565 0.7065 0.8437 1.0855 1.1985 1.3376 1.4511 Writing out eigenvalues/vectors for ikpt= 42 SPIN UP: Occupation numbers for ikpt= 42 SPIN UP: 42 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 43 SPIN UP: Eigenvalues in Hartrees for ikpt= 43 SPIN UP: 43 0.2153 0.2564 0.3170 0.4835 0.7414 0.9832 1.0393 1.0768 1.2802 1.3739 Writing out eigenvalues/vectors for ikpt= 43 SPIN UP: Occupation numbers for ikpt= 43 SPIN UP: 43 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 44 SPIN UP: Eigenvalues in Hartrees for ikpt= 44 SPIN UP: 44 0.2049 0.2596 0.3961 0.4540 0.6526 0.7364 1.2311 1.2379 1.4072 1.5339 Writing out eigenvalues/vectors for ikpt= 44 SPIN UP: Occupation numbers for ikpt= 44 SPIN UP: 44 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 45 SPIN UP: Eigenvalues in Hartrees for ikpt= 45 SPIN UP: 45 0.1502 0.3196 0.3748 0.4245 0.8326 0.8768 0.9398 1.1685 1.3155 1.4103 Writing out eigenvalues/vectors for ikpt= 45 SPIN UP: Occupation numbers for ikpt= 45 SPIN UP: 45 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 46 SPIN UP: Eigenvalues in Hartrees for ikpt= 46 SPIN UP: 46 0.2303 0.2417 0.3651 0.3974 0.8659 0.8934 0.9921 1.0512 1.3483 1.4364 Writing out eigenvalues/vectors for ikpt= 46 SPIN UP: Occupation numbers for ikpt= 46 SPIN UP: 46 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 47 SPIN UP: Eigenvalues in Hartrees for ikpt= 47 SPIN UP: 47 0.2435 0.2961 0.3067 0.3761 0.8206 0.8759 1.0269 1.0700 1.4156 1.5540 Writing out eigenvalues/vectors for ikpt= 47 SPIN UP: Occupation numbers for ikpt= 47 SPIN UP: 47 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 1 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 1 SPIN DOWN: 1 -0.1181 0.7996 0.7996 0.7996 0.8337 0.8337 0.8337 0.9353 1.0565 1.0565 Writing out eigenvalues/vectors for ikpt= 1 SPIN DOWN: Occupation numbers for ikpt= 1 SPIN DOWN: 1 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 2 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 2 SPIN DOWN: 2 -0.1065 0.6623 0.7658 0.7658 0.8667 0.8879 0.8879 1.0133 1.0133 1.0349 Writing out eigenvalues/vectors for ikpt= 2 SPIN DOWN: Occupation numbers for ikpt= 2 SPIN DOWN: 2 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 3 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 3 SPIN DOWN: 3 -0.0759 0.5085 0.7308 0.7308 0.8555 0.9057 0.9057 0.9960 0.9960 1.0490 Writing out eigenvalues/vectors for ikpt= 3 SPIN DOWN: Occupation numbers for ikpt= 3 SPIN DOWN: 3 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 4 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 4 SPIN DOWN: 4 -0.0252 0.3677 0.7163 0.7163 0.8390 0.8390 0.8495 0.9819 1.0930 1.0930 Writing out eigenvalues/vectors for ikpt= 4 SPIN DOWN: Occupation numbers for ikpt= 4 SPIN DOWN: 4 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 5 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 5 SPIN DOWN: 5 0.0454 0.2429 0.7195 0.7195 0.7829 0.7829 0.8603 0.9268 1.2184 1.2184 Writing out eigenvalues/vectors for ikpt= 5 SPIN DOWN: Occupation numbers for ikpt= 5 SPIN DOWN: 5 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 6 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 6 SPIN DOWN: 6 0.1281 0.1418 0.7339 0.7339 0.7505 0.7505 0.8807 0.8892 1.3038 1.3038 Writing out eigenvalues/vectors for ikpt= 6 SPIN DOWN: Occupation numbers for ikpt= 6 SPIN DOWN: 6 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 7 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 7 SPIN DOWN: 7 -0.1030 0.7067 0.7067 0.7206 0.8049 0.9210 0.9500 0.9500 1.0419 1.0936 Writing out eigenvalues/vectors for ikpt= 7 SPIN DOWN: Occupation numbers for ikpt= 7 SPIN DOWN: 7 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 8 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 8 SPIN DOWN: 8 -0.0799 0.5643 0.6671 0.7244 0.8113 0.8474 0.9642 0.9957 1.0655 1.1379 Writing out eigenvalues/vectors for ikpt= 8 SPIN DOWN: Occupation numbers for ikpt= 8 SPIN DOWN: 8 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 9 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 9 SPIN DOWN: 9 -0.0355 0.4206 0.6464 0.7114 0.7376 0.9221 0.9445 0.9679 1.0737 1.1438 Writing out eigenvalues/vectors for ikpt= 9 SPIN DOWN: Occupation numbers for ikpt= 9 SPIN DOWN: 9 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 10 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 10 SPIN DOWN: 10 0.0289 0.2912 0.6448 0.6745 0.7118 0.8874 0.9502 1.0006 1.0746 1.2595 Writing out eigenvalues/vectors for ikpt= 10 SPIN DOWN: Occupation numbers for ikpt= 10 SPIN DOWN: 10 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 11 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 11 SPIN DOWN: 11 0.1113 0.1786 0.6283 0.6601 0.7291 0.8427 0.9491 0.9833 1.1948 1.3064 Writing out eigenvalues/vectors for ikpt= 11 SPIN DOWN: Occupation numbers for ikpt= 11 SPIN DOWN: 11 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 12 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 12 SPIN DOWN: 12 0.0818 0.2138 0.5995 0.6933 0.7628 0.8157 0.9240 1.0125 1.1930 1.2524 Writing out eigenvalues/vectors for ikpt= 12 SPIN DOWN: Occupation numbers for ikpt= 12 SPIN DOWN: 12 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 13 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 13 SPIN DOWN: 13 0.0055 0.3330 0.5902 0.7432 0.8128 0.8147 0.9108 1.0543 1.0603 1.1667 Writing out eigenvalues/vectors for ikpt= 13 SPIN DOWN: Occupation numbers for ikpt= 13 SPIN DOWN: 13 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 14 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 14 SPIN DOWN: 14 -0.0519 0.4669 0.6005 0.8000 0.8315 0.8827 0.9074 0.9509 1.0311 1.1459 Writing out eigenvalues/vectors for ikpt= 14 SPIN DOWN: Occupation numbers for ikpt= 14 SPIN DOWN: 14 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 15 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 15 SPIN DOWN: 15 -0.0895 0.6008 0.6417 0.8301 0.8447 0.8965 0.9239 0.9490 0.9738 1.1381 Writing out eigenvalues/vectors for ikpt= 15 SPIN DOWN: Occupation numbers for ikpt= 15 SPIN DOWN: 15 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 16 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 16 SPIN DOWN: 16 -0.0623 0.6234 0.6234 0.6294 0.7163 0.7505 1.0905 1.0905 1.1312 1.2159 Writing out eigenvalues/vectors for ikpt= 16 SPIN DOWN: Occupation numbers for ikpt= 16 SPIN DOWN: 16 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 17 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 17 SPIN DOWN: 17 -0.0251 0.4895 0.5965 0.6266 0.6532 0.7787 1.0779 1.1156 1.2000 1.2190 Writing out eigenvalues/vectors for ikpt= 17 SPIN DOWN: Occupation numbers for ikpt= 17 SPIN DOWN: 17 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 18 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 18 SPIN DOWN: 18 0.0322 0.3573 0.5560 0.5875 0.6561 0.8808 1.0132 1.1086 1.1681 1.3098 Writing out eigenvalues/vectors for ikpt= 18 SPIN DOWN: Occupation numbers for ikpt= 18 SPIN DOWN: 18 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 19 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 19 SPIN DOWN: 19 0.1085 0.2398 0.5030 0.5974 0.6684 0.9664 0.9905 1.0893 1.1593 1.3180 Writing out eigenvalues/vectors for ikpt= 19 SPIN DOWN: Occupation numbers for ikpt= 19 SPIN DOWN: 19 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 20 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 20 SPIN DOWN: 20 0.1377 0.2044 0.4694 0.6247 0.6986 0.9336 1.0228 1.1536 1.1736 1.1862 Writing out eigenvalues/vectors for ikpt= 20 SPIN DOWN: Occupation numbers for ikpt= 20 SPIN DOWN: 20 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 21 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 21 SPIN DOWN: 21 0.0556 0.3141 0.4558 0.6697 0.7457 0.9187 1.0003 1.0443 1.1369 1.2342 Writing out eigenvalues/vectors for ikpt= 21 SPIN DOWN: Occupation numbers for ikpt= 21 SPIN DOWN: 21 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 22 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 22 SPIN DOWN: 22 -0.0083 0.4221 0.4803 0.7320 0.8085 0.9110 0.9334 0.9684 1.0679 1.2769 Writing out eigenvalues/vectors for ikpt= 22 SPIN DOWN: Occupation numbers for ikpt= 22 SPIN DOWN: 22 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 23 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 23 SPIN DOWN: 23 0.0050 0.5302 0.5618 0.5636 0.5636 0.6989 1.1929 1.2210 1.2210 1.3883 Writing out eigenvalues/vectors for ikpt= 23 SPIN DOWN: Occupation numbers for ikpt= 23 SPIN DOWN: 23 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 24 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 24 SPIN DOWN: 24 0.0552 0.4357 0.4535 0.5488 0.6018 0.7356 1.1545 1.2381 1.3369 1.3635 Writing out eigenvalues/vectors for ikpt= 24 SPIN DOWN: Occupation numbers for ikpt= 24 SPIN DOWN: 24 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 25 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 25 SPIN DOWN: 25 0.1244 0.3180 0.3931 0.5518 0.6176 0.8454 1.1060 1.2004 1.3342 1.3504 Writing out eigenvalues/vectors for ikpt= 25 SPIN DOWN: Occupation numbers for ikpt= 25 SPIN DOWN: 25 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 26 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 26 SPIN DOWN: 26 0.2049 0.2182 0.3543 0.5726 0.6434 0.9802 1.0620 1.1505 1.1945 1.3140 Writing out eigenvalues/vectors for ikpt= 26 SPIN DOWN: Occupation numbers for ikpt= 26 SPIN DOWN: 26 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 27 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 27 SPIN DOWN: 27 0.1253 0.2943 0.3558 0.6127 0.6878 1.0437 1.0517 1.0872 1.1098 1.2625 Writing out eigenvalues/vectors for ikpt= 27 SPIN DOWN: Occupation numbers for ikpt= 27 SPIN DOWN: 27 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 28 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 28 SPIN DOWN: 28 0.0978 0.3650 0.5208 0.5280 0.5280 0.6657 1.2742 1.3384 1.3384 1.5003 Writing out eigenvalues/vectors for ikpt= 28 SPIN DOWN: Occupation numbers for ikpt= 28 SPIN DOWN: 28 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 29 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 29 SPIN DOWN: 29 0.1580 0.2996 0.4139 0.5249 0.5763 0.7133 1.2493 1.3282 1.3613 1.4994 Writing out eigenvalues/vectors for ikpt= 29 SPIN DOWN: Occupation numbers for ikpt= 29 SPIN DOWN: 29 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 30 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 30 SPIN DOWN: 30 0.2178 0.2708 0.3107 0.5399 0.6054 0.8349 1.2001 1.2399 1.2579 1.3970 Writing out eigenvalues/vectors for ikpt= 30 SPIN DOWN: Occupation numbers for ikpt= 30 SPIN DOWN: 30 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 31 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 31 SPIN DOWN: 31 0.1921 0.2467 0.5071 0.5159 0.5159 0.6538 1.3244 1.4027 1.4027 1.5497 Writing out eigenvalues/vectors for ikpt= 31 SPIN DOWN: Occupation numbers for ikpt= 31 SPIN DOWN: 31 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 32 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 32 SPIN DOWN: 32 -0.0484 0.5119 0.5613 0.7275 0.7726 0.8294 0.9776 1.0294 1.0858 1.2394 Writing out eigenvalues/vectors for ikpt= 32 SPIN DOWN: Occupation numbers for ikpt= 32 SPIN DOWN: 32 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 33 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 33 SPIN DOWN: 33 0.0020 0.3904 0.5283 0.6519 0.7779 0.8911 0.9276 1.0450 1.1514 1.2124 Writing out eigenvalues/vectors for ikpt= 33 SPIN DOWN: Occupation numbers for ikpt= 33 SPIN DOWN: 33 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 34 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 34 SPIN DOWN: 34 0.0720 0.2683 0.5295 0.5935 0.7835 0.8500 1.0129 1.0724 1.1325 1.2678 Writing out eigenvalues/vectors for ikpt= 34 SPIN DOWN: Occupation numbers for ikpt= 34 SPIN DOWN: 34 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 35 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 35 SPIN DOWN: 35 0.1539 0.1684 0.5434 0.5600 0.7958 0.8210 1.0453 1.1045 1.1561 1.2250 Writing out eigenvalues/vectors for ikpt= 35 SPIN DOWN: Occupation numbers for ikpt= 35 SPIN DOWN: 35 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 36 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 36 SPIN DOWN: 36 0.0190 0.4476 0.4993 0.5466 0.7051 0.7802 1.0466 1.1917 1.2495 1.3156 Writing out eigenvalues/vectors for ikpt= 36 SPIN DOWN: Occupation numbers for ikpt= 36 SPIN DOWN: 36 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 37 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 37 SPIN DOWN: 37 0.0817 0.3388 0.4675 0.4896 0.7303 0.8635 0.9826 1.2049 1.2856 1.3036 Writing out eigenvalues/vectors for ikpt= 37 SPIN DOWN: Occupation numbers for ikpt= 37 SPIN DOWN: 37 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 38 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 38 SPIN DOWN: 38 0.1634 0.2299 0.4297 0.4956 0.7517 0.9325 1.0033 1.1544 1.2358 1.2812 Writing out eigenvalues/vectors for ikpt= 38 SPIN DOWN: Occupation numbers for ikpt= 38 SPIN DOWN: 38 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 39 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 39 SPIN DOWN: 39 0.1348 0.2627 0.4048 0.5284 0.7866 0.9073 1.0286 1.1292 1.1970 1.2854 Writing out eigenvalues/vectors for ikpt= 39 SPIN DOWN: Occupation numbers for ikpt= 39 SPIN DOWN: 39 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 40 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 40 SPIN DOWN: 40 0.0589 0.3582 0.4182 0.5812 0.8348 0.8756 0.9285 1.1283 1.1823 1.3107 Writing out eigenvalues/vectors for ikpt= 40 SPIN DOWN: Occupation numbers for ikpt= 40 SPIN DOWN: 40 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 41 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 41 SPIN DOWN: 41 0.1109 0.3767 0.4090 0.4667 0.6653 0.7472 1.1301 1.3154 1.3361 1.4498 Writing out eigenvalues/vectors for ikpt= 41 SPIN DOWN: Occupation numbers for ikpt= 41 SPIN DOWN: 41 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 42 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 42 SPIN DOWN: 42 0.1842 0.3089 0.3318 0.4565 0.7065 0.8437 1.0855 1.1985 1.3376 1.4511 Writing out eigenvalues/vectors for ikpt= 42 SPIN DOWN: Occupation numbers for ikpt= 42 SPIN DOWN: 42 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 43 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 43 SPIN DOWN: 43 0.2153 0.2564 0.3170 0.4835 0.7414 0.9832 1.0393 1.0768 1.2802 1.3739 Writing out eigenvalues/vectors for ikpt= 43 SPIN DOWN: Occupation numbers for ikpt= 43 SPIN DOWN: 43 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 44 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 44 SPIN DOWN: 44 0.2049 0.2596 0.3961 0.4540 0.6526 0.7364 1.2311 1.2379 1.4072 1.5339 Writing out eigenvalues/vectors for ikpt= 44 SPIN DOWN: Occupation numbers for ikpt= 44 SPIN DOWN: 44 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 45 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 45 SPIN DOWN: 45 0.1502 0.3196 0.3748 0.4245 0.8326 0.8768 0.9398 1.1685 1.3155 1.4103 Writing out eigenvalues/vectors for ikpt= 45 SPIN DOWN: Occupation numbers for ikpt= 45 SPIN DOWN: 45 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 46 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 46 SPIN DOWN: 46 0.2303 0.2417 0.3651 0.3974 0.8659 0.8934 0.9921 1.0512 1.3483 1.4364 Writing out eigenvalues/vectors for ikpt= 46 SPIN DOWN: Occupation numbers for ikpt= 46 SPIN DOWN: 46 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k-point 47 SPIN DOWN: Eigenvalues in Hartrees for ikpt= 47 SPIN DOWN: 47 0.2435 0.2961 0.3067 0.3761 0.8206 0.8759 1.0269 1.0700 1.4156 1.5540 Writing out eigenvalues/vectors for ikpt= 47 SPIN DOWN: Occupation numbers for ikpt= 47 SPIN DOWN: 47 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Test on the normalization of the wavefunctions min sum_G |a(n,k,G)| = 1.000000 max sum_G |a(n,k,G)| = 1.000000 Test on the orthogonalization of the wavefunctions min sum_G a(n,k,G)* a(n',k,G) = 0.000000 max sum_G a(n,k,G)* a(n',k,G) = 0.000000 Closing file ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file io_files/al_ecut4_kpt3x10_out_DS2_WFK gstate : exiting == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.5000000000E+00 7.5000000000E+00 7.5000000000E+00 Bohr amu 2.69815390E+01 ecut 4.00000000E+00 Hartree etotal1 -2.4286477714E+00 fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 getden1 0 getden2 1 iscf1 5 iscf2 -2 istwfk1 2 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 istwfk2 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 jdtset 1 2 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 3.00000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E-01 1.00000000E-01 0.00000000E+00 2.00000000E-01 1.00000000E-01 0.00000000E+00 3.00000000E-01 1.00000000E-01 0.00000000E+00 4.00000000E-01 1.00000000E-01 0.00000000E+00 5.00000000E-01 1.00000000E-01 0.00000000E+00 -4.00000000E-01 1.00000000E-01 0.00000000E+00 -3.00000000E-01 1.00000000E-01 0.00000000E+00 -2.00000000E-01 1.00000000E-01 0.00000000E+00 -1.00000000E-01 1.00000000E-01 0.00000000E+00 2.00000000E-01 2.00000000E-01 0.00000000E+00 3.00000000E-01 2.00000000E-01 0.00000000E+00 4.00000000E-01 2.00000000E-01 0.00000000E+00 5.00000000E-01 2.00000000E-01 0.00000000E+00 -4.00000000E-01 2.00000000E-01 0.00000000E+00 -3.00000000E-01 2.00000000E-01 0.00000000E+00 -2.00000000E-01 2.00000000E-01 0.00000000E+00 3.00000000E-01 3.00000000E-01 0.00000000E+00 4.00000000E-01 3.00000000E-01 0.00000000E+00 5.00000000E-01 3.00000000E-01 0.00000000E+00 -4.00000000E-01 3.00000000E-01 0.00000000E+00 -3.00000000E-01 3.00000000E-01 0.00000000E+00 4.00000000E-01 4.00000000E-01 0.00000000E+00 5.00000000E-01 4.00000000E-01 0.00000000E+00 -4.00000000E-01 4.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 3.00000000E-01 2.00000000E-01 1.00000000E-01 4.00000000E-01 2.00000000E-01 1.00000000E-01 5.00000000E-01 2.00000000E-01 1.00000000E-01 -4.00000000E-01 2.00000000E-01 1.00000000E-01 4.00000000E-01 3.00000000E-01 1.00000000E-01 5.00000000E-01 3.00000000E-01 1.00000000E-01 -4.00000000E-01 3.00000000E-01 1.00000000E-01 -3.00000000E-01 3.00000000E-01 1.00000000E-01 -2.00000000E-01 3.00000000E-01 1.00000000E-01 5.00000000E-01 4.00000000E-01 1.00000000E-01 -4.00000000E-01 4.00000000E-01 1.00000000E-01 -3.00000000E-01 4.00000000E-01 1.00000000E-01 -4.00000000E-01 5.00000000E-01 1.00000000E-01 -4.00000000E-01 4.00000000E-01 2.00000000E-01 -3.00000000E-01 4.00000000E-01 2.00000000E-01 -3.00000000E-01 5.00000000E-01 2.00000000E-01 kptrlen 5.30330086E+01 kptopt 1 kptrlatt 10 0 0 0 10 0 0 0 10 kssform1 1 kssform2 3 P mkmem 47 natom 1 nband 10 nbdbuf1 0 nbdbuf2 2 ndtset 2 ngfft 10 10 10 nkpt 47 nspden 2 nsppol 2 nstep 2000 nsym 48 ntypat 1 occ 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symmorphi1 1 symmorphi2 0 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe1 1.00000000E-10 Hartree toldfe2 0.00000000E+00 Hartree tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-16 tsmear 1.00000000E-04 Hartree typat 1 wtk 0.00100 0.00800 0.00800 0.00800 0.00800 0.00400 0.00600 0.02400 0.02400 0.02400 0.02400 0.02400 0.02400 0.02400 0.01200 0.00600 0.02400 0.02400 0.02400 0.02400 0.02400 0.01200 0.00600 0.02400 0.02400 0.02400 0.01200 0.00600 0.02400 0.01200 0.00300 0.02400 0.04800 0.04800 0.02400 0.02400 0.04800 0.04800 0.04800 0.02400 0.02400 0.04800 0.02400 0.01200 0.02400 0.02400 0.01200 znucl 13.00000 ================================================================================ Calculation completed. .Delivered 9 WARNINGs and 0 COMMENTs to log file.
Attachment:
al_ecut4_kpt3x10.logA
Description: Binary data
- [abinit-forum] Set ngkpt and istwfk in the input...possible BUG ?, Davide Sangalli, 07/08/2009
- Re: [abinit-forum] Set ngkpt and istwfk in the input...possible BUG ?, Xavier Gonze, 07/21/2009
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