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- From: "Vivek Ranjan" <vranjan@ncsu.edu>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] cannot compile
- Date: Thu, 20 Jul 2006 13:04:57 -0400 (EDT)
- Importance: Normal
Hi,
I am running a test example and it stops at a point. I have attached input
and output file. I am running "abinip" on 16 nodes using "abinit-4.6.5".
This example related to the the Berry Phase calculation of AlAs under
finite electric field.
Thank you,
Vivek Ranjan
ABINIT Give name for formatted input file: alas.in Give name for formatted output file: alas.out Give root name for generic input files: alasi Give root name for generic output files: alaso Give root name for generic temporary files: alas -P-0000 -P-0000 isfile : WARNING - -P-0000 Finds that output file alas.out -P-0000 already exists. -P-0000 new name assigned:alas.outA -P-0000 -P-0000 leave_test : synchronization done... -P-0002 leave_test : synchronization done... -P-0003 leave_test : synchronization done... -P-0004 leave_test : synchronization done... -P-0005 leave_test : synchronization done... -P-0006 leave_test : synchronization done... -P-0007 leave_test : synchronization done... -P-0008 leave_test : synchronization done... -P-0009 leave_test : synchronization done... -P-0010 leave_test : synchronization done... -P-0011 leave_test : synchronization done... -P-0012 leave_test : synchronization done... -P-0013 leave_test : synchronization done... -P-0015 leave_test : synchronization done... -P-0014 leave_test : synchronization done... -P-0001 leave_test : synchronization done... Version 4.6.5 of ABINIT (MPI version, prepared for a ibm computer) Copyright (C) 1998-2005 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/Infos/copyright 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/Infos/contributors. Please read ~ABINIT/Infos/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Thu 20 Jul 2006. - input file -> alas.in - output file -> alas.outA - root for input files -> alasi - root for output files -> alaso instrng : 70 lines of input have been read iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is 13al.pspnc read the values zionpsp= 3.0 , pspcod= 1 , lmax= 2 iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 2 , psp file is 33as.pspnc read the values zionpsp= 5.0 , pspcod= 1 , lmax= 1 iofn2 : deduce mpsang = 3, n1xccc =2501. -P-0000 leave_test : synchronization done... invars1m : enter jdtset= 11 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 2-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symspgr : the symmetry operation no. 6 is a -4 axis symplanes : the symmetry operation no. 7 is a mirror plane symspgr : the symmetry operation no. 8 is a -4 axis symaxes : the symmetry operation no. 9 is a 3-axis symaxes : the symmetry operation no. 10 is a 3-axis symaxes : the symmetry operation no. 11 is a 3-axis symaxes : the symmetry operation no. 12 is a 3-axis symplanes : the symmetry operation no. 13 is a mirror plane symspgr : the symmetry operation no. 14 is a -4 axis symspgr : the symmetry operation no. 15 is a -4 axis symplanes : the symmetry operation no. 16 is a mirror plane symaxes : the symmetry operation no. 17 is a 3-axis symaxes : the symmetry operation no. 18 is a 3-axis symaxes : the symmetry operation no. 19 is a 3-axis symaxes : the symmetry operation no. 20 is a 3-axis symplanes : the symmetry operation no. 21 is a mirror plane symplanes : the symmetry operation no. 22 is a mirror plane symspgr : the symmetry operation no. 23 is a -4 axis symspgr : the symmetry operation no. 24 is a -4 axis symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 2_1-axis symaxes : the symmetry operation no. 27 is a 2_1-axis symaxes : the symmetry operation no. 28 is a 2-axis symplanes : the symmetry operation no. 29 is a g plane symspgr : the symmetry operation no. 30 is a -4 axis symplanes : the symmetry operation no. 31 is a g plane symspgr : the symmetry operation no. 32 is a -4 axis symaxes : the symmetry operation no. 33 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 34 is a 3-axis symaxes : the symmetry operation no. 35 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 36 is a 3-axis symplanes : the symmetry operation no. 37 is a g plane symspgr : the symmetry operation no. 38 is a -4 axis symspgr : the symmetry operation no. 39 is a -4 axis symplanes : the symmetry operation no. 40 is a mirror plane symaxes : the symmetry operation no. 41 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 42 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 43 is a 3-axis symaxes : the symmetry operation no. 44 is a 3-axis symplanes : the symmetry operation no. 45 is a g plane symplanes : the symmetry operation no. 46 is a g plane symspgr : the symmetry operation no. 47 is a -4 axis symspgr : the symmetry operation no. 48 is a -4 axis symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 2-axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2_1-axis symplanes : the symmetry operation no. 53 is a g plane symspgr : the symmetry operation no. 54 is a -4 axis symplanes : the symmetry operation no. 55 is a g plane symspgr : the symmetry operation no. 56 is a -4 axis symaxes : the symmetry operation no. 57 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 58 is a 3-axis symaxes : the symmetry operation no. 59 is a 3-axis symaxes : the symmetry operation no. 60 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 61 is a g plane symspgr : the symmetry operation no. 62 is a -4 axis symspgr : the symmetry operation no. 63 is a -4 axis symplanes : the symmetry operation no. 64 is a g plane symaxes : the symmetry operation no. 65 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 66 is a 3-axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 68 is a 3-axis symplanes : the symmetry operation no. 69 is a g plane symplanes : the symmetry operation no. 70 is a mirror plane symspgr : the symmetry operation no. 71 is a -4 axis symspgr : the symmetry operation no. 72 is a -4 axis symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 2_1-axis symaxes : the symmetry operation no. 75 is a 2-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symspgr : the symmetry operation no. 78 is a -4 axis symplanes : the symmetry operation no. 79 is a mirror plane symspgr : the symmetry operation no. 80 is a -4 axis symaxes : the symmetry operation no. 81 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 82 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 83 is a 3-axis symaxes : the symmetry operation no. 84 is a 3-axis symplanes : the symmetry operation no. 85 is a g plane symspgr : the symmetry operation no. 86 is a -4 axis symspgr : the symmetry operation no. 87 is a -4 axis symplanes : the symmetry operation no. 88 is a g plane symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 90 is a 3-axis symaxes : the symmetry operation no. 91 is a 3-axis symaxes : the symmetry operation no. 92 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 93 is a g plane symplanes : the symmetry operation no. 94 is a g plane symspgr : the symmetry operation no. 95 is a -4 axis symspgr : the symmetry operation no. 96 is a -4 axis symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 6.383711E+01 Simple Lattice Grid symkpt : found identity, with number 1 distrb2: WARNING - nkpt*nsppol is not a multiple of nproc The k-point parallelisation is not efficient. invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 2 and mkmem = 28, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 2 and mkqmem = 28, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 2 and mk1mem = 28, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. invars1m : enter jdtset= 21 symbrav: This is a centered cell. center = -3 symbrav: because berryopt == 4, no center considered ingeo : takes atomic coordinates from input array xred symanal : COMMENT - The Bravais lattice determined only from the primitive vectors, bravais(1)= 7, is more symmetric than the real one, iholohedry= 5, obtained by taking into account the atomic positions. symspgr : the symmetry operation no. 1 is the identity symplanes : the symmetry operation no. 2 is a mirror plane symaxes : the symmetry operation no. 3 is a 3-axis symplanes : the symmetry operation no. 4 is a mirror plane symaxes : the symmetry operation no. 5 is a 3-axis symplanes : the symmetry operation no. 6 is a mirror plane symspgr : spgroup= 160 R3 m (=C3v^5) getkgrid : length of smallest supercell vector (bohr)= 6.383711E+01 Simple Lattice Grid symkpt : found identity, with number 1 distrb2: WARNING - nkpt*nsppol is not a multiple of nproc The k-point parallelisation is not efficient. invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 6 and mkmem = 91, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 6 and mkqmem = 91, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 6 and mk1mem = 91, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. invars1m : enter jdtset= 31 symbrav: This is a centered cell. center = -3 symbrav: because berryopt == 4, no center considered ingeo : takes atomic coordinates from input array xred symanal : COMMENT - The Bravais lattice determined only from the primitive vectors, bravais(1)= 7, is more symmetric than the real one, iholohedry= 5, obtained by taking into account the atomic positions. symspgr : the symmetry operation no. 1 is the identity symplanes : the symmetry operation no. 2 is a mirror plane symaxes : the symmetry operation no. 3 is a 3-axis symplanes : the symmetry operation no. 4 is a mirror plane symaxes : the symmetry operation no. 5 is a 3-axis symplanes : the symmetry operation no. 6 is a mirror plane symspgr : spgroup= 160 R3 m (=C3v^5) getkgrid : length of smallest supercell vector (bohr)= 6.383711E+01 Simple Lattice Grid symkpt : found identity, with number 1 distrb2: WARNING - nkpt*nsppol is not a multiple of nproc The k-point parallelisation is not efficient. invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 6 and mkmem = 91, ground state wf handled in core. Resetting mkmem to nkpt_me to save memory space. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 6 and mkqmem = 91, ground state wf handled in core. Resetting mkqmem to nkpt_me to save memory space. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 6 and mk1mem = 91, ground state wf handled in core. Resetting mk1mem to nkpt_me to save memory space. DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 6.383711E+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= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 For input ecut= 3.087000E+00 best grid ngfft= 12 12 12 max ecut= 3.138762E+00 getng: value of mgfft= 12 and nfft= 1728 getng: values of ngfft(4),ngfft(5),ngfft(6) 13 13 12 getmpw: optimal value of mpw= 82 iofn2 : 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 11. intxc = 0 ionmov = 2 iscf = 5 ixc = 3 lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1 P mgfft = 12 mkmem = 2 mpssoang= 3 mpw = 82 mqgrid = 1201 natom = 2 nfft = 1728 nkpt = 28 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 1.019 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.142 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 0.1338 MBytes. -P-0000 leave_test : synchronization done... memana : allocated an array of 0.134 Mbytes, for testing purposes. memana : allocated 1.019 Mbytes, for testing purposes. The job will continue. DATASET 21 : space group R3 m (#160); Bravais hR (rhombohedral) getkgrid : length of smallest supercell vector (bohr)= 6.383711E+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= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 For input ecut= 3.087000E+00 best grid ngfft= 12 12 12 max ecut= 3.138762E+00 getng: value of mgfft= 12 and nfft= 1728 getng: values of ngfft(4),ngfft(5),ngfft(6) 13 13 12 getmpw: optimal value of mpw= 82 iofn2 : 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 21. intxc = 0 ionmov = 2 iscf = 5 ixc = 3 lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1 P mgfft = 12 mkmem = 6 mpssoang= 3 mpw = 82 mqgrid = 1201 natom = 2 nfft = 1728 nkpt = 91 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 1.081 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.457 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 0.1338 MBytes. -P-0000 leave_test : synchronization done... memana : allocated an array of 0.134 Mbytes, for testing purposes. memana : allocated 1.081 Mbytes, for testing purposes. The job will continue. DATASET 31 : space group R3 m (#160); Bravais hR (rhombohedral) getkgrid : length of smallest supercell vector (bohr)= 6.383711E+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= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 For input ecut= 3.087000E+00 best grid ngfft= 12 12 12 max ecut= 3.138762E+00 getng: value of mgfft= 12 and nfft= 1728 getng: values of ngfft(4),ngfft(5),ngfft(6) 13 13 12 getmpw: optimal value of mpw= 82 iofn2 : 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 31. intxc = 0 ionmov = 2 iscf = 5 ixc = 3 lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1 P mgfft = 12 mkmem = 6 mpssoang= 3 mpw = 82 mqgrid = 1201 natom = 2 nfft = 1728 nkpt = 91 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 1.081 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.457 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 0.1338 MBytes. -P-0000 leave_test : synchronization done... memana : allocated an array of 0.134 Mbytes, for testing purposes. memana : allocated 1.081 Mbytes, for testing purposes. The job will continue. -outvars: echo values of preprocessed input variables -------- acell 1.0639517752E+01 1.0639517752E+01 1.0639517752E+01 Bohr amu 2.69815390E+01 7.49215900E+01 berryopt11 -1 berryopt21 4 berryopt31 4 dilatmx 1.05000000E+00 ecut 2.80000000E+00 Hartree ecutsm 5.00000000E-01 Hartree efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00 efield21 1.00000000E-04 1.00000000E-04 1.00000000E-04 efield31 -1.00000000E-04 -1.00000000E-04 -1.00000000E-04 getwfk11 0 getwfk21 11 getwfk31 11 ionmov 2 ixc 3 jdtset 11 21 31 kpt11 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kpt21 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -8.33333333E-02 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -1.66666667E-01 -1.66666667E-01 8.33333333E-02 -8.33333333E-02 -1.66666667E-01 1.66666667E-01 -8.33333333E-02 -8.33333333E-02 2.50000000E-01 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -2.50000000E-01 -2.50000000E-01 8.33333333E-02 -1.66666667E-01 -2.50000000E-01 1.66666667E-01 -8.33333333E-02 -2.50000000E-01 2.50000000E-01 -1.66666667E-01 -1.66666667E-01 2.50000000E-01 -8.33333333E-02 -1.66666667E-01 3.33333333E-01 -8.33333333E-02 -8.33333333E-02 4.16666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -3.33333333E-01 -3.33333333E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 1.66666667E-01 -1.66666667E-01 -3.33333333E-01 2.50000000E-01 -8.33333333E-02 -3.33333333E-01 3.33333333E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -1.66666667E-01 -2.50000000E-01 3.33333333E-01 -8.33333333E-02 -2.50000000E-01 4.16666667E-01 -1.66666667E-01 -1.66666667E-01 4.16666667E-01 -8.33333333E-02 -1.66666667E-01 5.00000000E-01 -8.33333333E-02 -8.33333333E-02 -4.16666667E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -4.16666667E-01 -4.16666667E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 1.66666667E-01 -2.50000000E-01 -4.16666667E-01 2.50000000E-01 -1.66666667E-01 -4.16666667E-01 3.33333333E-01 -8.33333333E-02 -4.16666667E-01 4.16666667E-01 outvar1 : prtvol=0, do not print more k-points. kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -8.33333333E-02 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -1.66666667E-01 -1.66666667E-01 8.33333333E-02 -8.33333333E-02 -1.66666667E-01 1.66666667E-01 -8.33333333E-02 -8.33333333E-02 2.50000000E-01 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -2.50000000E-01 -2.50000000E-01 8.33333333E-02 -1.66666667E-01 -2.50000000E-01 1.66666667E-01 -8.33333333E-02 -2.50000000E-01 2.50000000E-01 -1.66666667E-01 -1.66666667E-01 2.50000000E-01 -8.33333333E-02 -1.66666667E-01 3.33333333E-01 -8.33333333E-02 -8.33333333E-02 4.16666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -3.33333333E-01 -3.33333333E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 1.66666667E-01 -1.66666667E-01 -3.33333333E-01 2.50000000E-01 -8.33333333E-02 -3.33333333E-01 3.33333333E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -1.66666667E-01 -2.50000000E-01 3.33333333E-01 -8.33333333E-02 -2.50000000E-01 4.16666667E-01 -1.66666667E-01 -1.66666667E-01 4.16666667E-01 -8.33333333E-02 -1.66666667E-01 5.00000000E-01 -8.33333333E-02 -8.33333333E-02 -4.16666667E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -4.16666667E-01 -4.16666667E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 1.66666667E-01 -2.50000000E-01 -4.16666667E-01 2.50000000E-01 -1.66666667E-01 -4.16666667E-01 3.33333333E-01 -8.33333333E-02 -4.16666667E-01 4.16666667E-01 outvar1 : prtvol=0, do not print more k-points. kptrlen 6.38371065E+01 kptopt 1 kptrlatt 6 -6 6 -6 6 6 -6 -6 6 P mkmem11 2 P mkmem21 6 P mkmem31 6 natom 2 nband11 4 nband21 4 nband31 4 ndtset 3 ngfft 12 12 12 nkpt11 28 nkpt21 91 nkpt31 91 nstep 100 nsym11 24 nsym21 6 nsym31 6 ntime 100 ntypat 2 occ11 2.000000 2.000000 2.000000 2.000000 occ21 2.000000 2.000000 2.000000 2.000000 occ31 2.000000 2.000000 2.000000 2.000000 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup11 216 spgroup21 160 spgroup31 160 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm21 1 1 1 1 1 1 symafm31 1 1 1 1 1 1 symrel11 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0 1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 symrel21 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 symrel31 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-12 Hartree tolmxf 1.00000000E-05 typat 1 2 wtk11 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 wtk21 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694 0.01389 0.00694 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.00694 0.01389 0.01389 0.00694 0.01389 0.00694 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694 0.01389 0.01389 0.00694 0.01389 0.00694 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.00694 0.01389 0.01389 0.01389 0.01389 outvar1 : prtvol=0, do not print more k-points. wtk31 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694 0.01389 0.00694 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.00694 0.01389 0.01389 0.00694 0.01389 0.00694 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694 0.01389 0.01389 0.00694 0.01389 0.00694 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389 0.00694 0.01389 0.01389 0.01389 0.01389 outvar1 : prtvol=0, do not print more k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4075475821E+00 1.4075475821E+00 1.4075475821E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6598794381E+00 2.6598794381E+00 2.6598794381E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 13.00000 33.00000 ================================================================================ -P-0000 leave_test : synchronization done... chkinp: machine precision is 2.2204460492503131E-16 chkinp: Checking input parameters for consistency, jdtset=11. chkinp: Checking input parameters for consistency, jdtset=21. chkinp: Checking input parameters for consistency, jdtset=31. -P-0000 -P-0000 ================================================================================ -P-0000 == DATASET 11 ================================================================== -P-0000 iofn2 : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. distrb2: WARNING - nkpt*nsppol is not a multiple of nproc The k-point parallelisation is not efficient. Unit cell volume ucvol= 3.0109659E+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= 12 12 12 ecut(hartree)= 3.087 => boxcut(ratio)= 2.01670 -P-0000 leave_test : synchronization done... kpgio: loop on k-points done in parallel - pspatm: opening atomic psp file 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 pspatm: WARNING - Pseudopotential file pspxc= 1, not equal to input ixc= 3. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action : check psp design or input file. Assume experienced user. Execution will continue. 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 - pspatm: opening atomic psp file 33as.pspnc Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994 33.00000 5.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well pspatm: WARNING - Pseudopotential file pspxc= 1, not equal to input ixc= 3. These parameters must agree to get the same xc in ABINIT code as in psp construction. Action : check psp design or input file. Assume experienced user. Execution will continue. 0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg pspatm: epsatm= 27.20579911 --- l ekb(1:nproj) --> 0 0.838751 pspatm: atomic psp has been read and splines computed 2.19418814E+02 ecore*ucvol(ha*bohr**3) newkpt : in paral mode, only node 0 describes in the main output file the copying of wfs. -P-0000 wfconv: 4 bands initialized randomly with npw= 69, for ikpt= 1 -P-0000 wfconv: 4 bands initialized randomly with npw= 74, for ikpt= 2 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in parallel pareigocc : MPI_ALLREDUCE setup2: Arith. and geom. avg. npw (full set) are 78.139 78.078 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 symatm: atom number 2 is reached starting at atom 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 getkgrid : length of smallest supercell vector (bohr)= 6.383711E+01 Simple Lattice Grid getkgrid : length of smallest supercell vector (bohr)= 6.383711E+01 Simple Lattice Grid initberry: for direction 1, nkstr = 6, nstr = 144 initberry: for direction 2, nkstr = 6, nstr = 144 initberry: for direction 3, nkstr = 6, nstr = 144 initro : for itypat= 1, take decay length= 1.2500, initro : indeed, coreel= 10.0000, nval= 3 and densty= 0.0000E+00. initro : for itypat= 2, take decay length= 1.0000, initro : indeed, coreel= 28.0000, nval= 5 and densty= 0.0000E+00. ================================================================================ Inverse hessian has been initialized. BROYDEN STEP NUMBER 0 ------------------------------------------------------ Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.65987943810824E+00 2.65987943810824E+00 2.65987943810824E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 2.800 => boxcut(ratio)= 2.11753 ewald : nr and ng are 3 and 11 rhohxc_coll : enter with option, nspden 1 1 ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel vtorho : WARNING - For k-point number 1, The minimal occupation factor is 2.000. An adequate monitoring of convergence requires it to be at most 0.01d0. Action : increase slightly the number of bands. ,Min el dens= 2.5516E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.4561E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 1 -10.081167686680 -1.008E+01 1.431E-03 9.161E-01 6.179E-32 6.179E-32 scprqt: <Vxc>= -3.4222998E-01 hartree scfcge: scfcge:istep-iline_cge-ilinmin lambda etot resid scfcge: actual 1-0-0 0.0000E+00 -1.008116768668E+01 3.8526E-01 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel vtorho : WARNING - For k-point number 1, The minimal occupation factor is 2.000. An adequate monitoring of convergence requires it to be at most 0.01d0. Action : increase slightly the number of bands. ,Min el dens= 2.8889E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0008E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 2 -10.085296835219 -4.129E-03 6.567E-10 2.710E-02 6.179E-32 0.000E+00 scprqt: <Vxc>= -3.4425911E-01 hartree findmin : lambda_predict 9.3255E-01 etotal_predict -1.0085317053E+01 scfcge: actual 2-0-1 1.0000E+00 -1.008529683522E+01 1.3187E-02 scfcge: predict 9.3255E-01 suff. close => next line, ilinear= 0 scfcge: scfcge: start 2-1-0 0.0000E+00 -1.008529683522E+01 1.3187E-02 ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel vtorho : WARNING - For k-point number 1, The minimal occupation factor is 2.000. An adequate monitoring of convergence requires it to be at most 0.01d0. Action : increase slightly the number of bands. ,Min el dens= 2.9295E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0311E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 3 -10.085404601256 -1.078E-04 1.653E-06 2.212E-03 2.025E-28 2.025E-28 scprqt: <Vxc>= -3.4418828E-01 hartree nlinear, ilinear 0 0 scfcge: actual 3-1-off 1.0000E+00 -1.008540460126E+01 7.4829E-04, end=1 ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel vtorho : WARNING - For k-point number 1, The minimal occupation factor is 2.000. An adequate monitoring of convergence requires it to be at most 0.01d0. Action : increase slightly the number of bands. ,Min el dens= 2.9551E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0166E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 4 -10.085411295521 -6.694E-06 6.622E-08 1.358E-04 2.025E-28 0.000E+00 scprqt: <Vxc>= -3.4427441E-01 hartree nlinear, ilinear 0 0 compute new search direction scfcge: actual 4-1-off 1.0000E+00 -1.008541129552E+01 5.4384E-05, end=2 ITER STEP NUMBER 5 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel vtorho : WARNING - For k-point number 1, The minimal occupation factor is 2.000. An adequate monitoring of convergence requires it to be at most 0.01d0. Action : increase slightly the number of bands. ,Min el dens= 2.9473E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0176E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 5 -10.085410435939 8.596E-07 1.432E-09 4.527E-04 1.518E-28 1.518E-28 scprqt: <Vxc>= -3.4426149E-01 hartree findmin : lambda_predict 7.3077E-01 etotal_predict -1.0085410485E+01 scfcge: actual 5-1-1 7.9767E-01 -1.008541043594E+01 2.0169E-04 scfcge: predict 7.3077E-01 suff. close => next line, ilinear= 0 scfcge: scfcge: start 5-2-0 0.0000E+00 -1.008541043594E+01 2.0169E-04 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 2.9574E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0180E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 6 -10.085411440465 -1.005E-06 4.875E-09 7.466E-05 1.487E-28 3.163E-30 scprqt: <Vxc>= -3.4427244E-01 hartree nlinear, ilinear 0 0 compute new search direction scfcge: actual 6-2-off 8.9312E-01 -1.008541144047E+01 2.7586E-05, end=2 ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 2.9644E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0163E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 7 -10.085411581561 -1.411E-07 3.481E-10 4.248E-06 1.107E-29 7.909E-30 scprqt: <Vxc>= -3.4428757E-01 hartree findmin : lambda_predict 1.2908E+00 etotal_predict -1.0085411582E+01 scfcge: actual 7-2-1 1.2898E+00 -1.008541158156E+01 1.8387E-06 scfcge: predict 1.2908E+00 suff. close => next line, ilinear= 1 scfcge: scfcge: start 7-3-0 0.0000E+00 -1.008541158156E+01 1.8387E-06 ITER STEP NUMBER 8 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 2.9652E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0164E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 8 -10.085411589837 -8.276E-09 2.187E-11 4.075E-07 8.156E-30 6.426E-31 scprqt: <Vxc>= -3.4428863E-01 hartree nlinear, ilinear 1 1 compute new search direction energy CG update : after 2D interpolation, computation in the next plane scfcge: actual 8-3-off 1.0095E+00 -1.008541158984E+01 1.4412E-07, end=4 scfcge: ITER STEP NUMBER 9 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 2.9658E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0164E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 9 -10.085411590558 -7.213E-10 3.404E-12 4.900E-09 1.236E-30 5.932E-31 scprqt: <Vxc>= -3.4428962E-01 hartree nlinear, ilinear 1 0 scfcge: actual 9-4-off 1.0095E+00 -1.008541159056E+01 1.8781E-09, end=1 ITER STEP NUMBER 10 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 2.9658E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0164E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 10 -10.085411590566 -7.676E-12 6.679E-14 7.798E-10 5.932E-31 0.000E+00 scprqt: <Vxc>= -3.4428957E-01 hartree nlinear, ilinear 1 0 scfcge: actual 10-4-off 1.0095E+00 -1.008541159057E+01 2.5922E-10, end=1 ITER STEP NUMBER 11 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 2.9658E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0164E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 11 -10.085411590567 -1.185E-12 3.116E-15 1.085E-10 0.000E+00 0.000E+00 scprqt: <Vxc>= -3.4428958E-01 hartree nlinear, ilinear 1 0 compute new search direction scfcge: actual 11-4-off 1.0095E+00 -1.008541159057E+01 3.7907E-11, end=2 ITER STEP NUMBER 12 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 2.9658E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0164E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 12 -10.085411590567 -9.770E-14 3.528E-16 3.087E-11 0.000E+00 0.000E+00 scprqt: <Vxc>= -3.4428958E-01 hartree findmin : lambda_predict 1.3609E+00 etotal_predict -1.0085411591E+01 scfcge: actual 12-4-1 1.3612E+00 -1.008541159057E+01 1.1745E-11 scfcge: predict 1.3609E+00 suff. close => next line, ilinear= 1 scfcge: scfcge: start 12-5-0 0.0000E+00 -1.008541159057E+01 1.1745E-11 ITER STEP NUMBER 13 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13 -P-0000 leave_test : synchronization done... vtorho: loop on k-points and spins done in parallel ,Min el dens= 2.9658E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.0164E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000 rhohxc_coll : enter with option, nspden 1 1 ETOT 13 -10.085411590567 -5.507E-14 1.061E-15 4.549E-12 0.000E+00 0.000E+00 scprqt: <Vxc>= -3.4428958E-01 hartree At SCF step 13, etot is converged : for the second time, diff in etot= 5.507E-14 < toldfe= 1.000E-12 Computing the polarization (Berry phase) for reciprocal vector: 0.16667 0.00000 0.00000 (in reduced coordinates) -0.01566 0.01566 0.01566 (in cartesian coordinates - atomic units) Number of strings: 144 Number of k points in string: 6
Attachment:
alas.in
Description: Binary data
- Re: Re: [abinit-forum] Question about WFK file reading in phononcalculations, zhangtingPKU, 07/18/2006
- Re: [abinit-forum] Question about WFK file reading in phononcalculations, Michel Côté, 07/18/2006
- cannot compile, Vivek Ranjan, 07/19/2006
- Re: [abinit-forum] cannot compile, Damien Caliste, 07/19/2006
- Re: [abinit-forum] cannot compile, Yann Pouillon, 07/19/2006
- Re: [abinit-forum] cannot compile, Vivek Ranjan, 07/20/2006
- Re: [abinit-forum] cannot compile, Vivek Ranjan, 07/21/2006
- Re: [abinit-forum] cannot compile, Yann Pouillon, 07/19/2006
- Re: [abinit-forum] cannot compile, Damien Caliste, 07/19/2006
- cannot compile, Vivek Ranjan, 07/19/2006
- Re: [abinit-forum] Question about WFK file reading in phononcalculations, Michel Côté, 07/18/2006
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