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List archive
- From: "Torben M. Hansen" <HANSEN.Torben@nims.go.jp>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] dlog/log10 is 0 or less
- Date: Thu, 24 Feb 2005 14:07:09 +0900
- Organization: NIMS
On Thursday 24 February 2005 01:28, Michel C �é wrote:
> The best is to try to run in serial mode to see if the error is reproduced
> but I think not and it will take the same amount of time.
Now I tried to run it in serial mode and the error is the same (see log and
makefile_macros below). I also tried on my PC (Pentium4,Linux), but did not
get any error (though it never converged as predicted).
Thanks
Torben
-----------Log file ------
ABINIT
Give name for formatted input file:
c60_relax-2.in
Give name for formatted output file:
c60_relax-2.out
Give root name for generic input files:
c60_relax-2i
Give root name for generic output files:
c60_relax-2o
Give root name for generic temporary files:
c60_relax-2
isfile : WARNING -
Finds that output file c60_relax-2.out
already exists.
new name assigned:c60_relax-2.outA
isfile : WARNING -
Finds that output file c60_relax-2.outA
already exists.
new name assigned:c60_relax-2.outB
isfile : WARNING -
Finds that output file c60_relax-2.outB
already exists.
new name assigned:c60_relax-2.outC
isfile : WARNING -
Finds that output file c60_relax-2.outC
already exists.
new name assigned:c60_relax-2.outD
isfile : WARNING -
Finds that output file c60_relax-2.outD
already exists.
new name assigned:c60_relax-2.outE
isfile : WARNING -
Finds that output file c60_relax-2.outE
already exists.
new name assigned:c60_relax-2.outF
isfile : WARNING -
Finds that output file c60_relax-2.outF
already exists.
new name assigned:c60_relax-2.outG
isfile : WARNING -
Finds that output file c60_relax-2.outG
already exists.
new name assigned:c60_relax-2.outH
isfile : WARNING -
Finds that output file c60_relax-2.outH
already exists.
new name assigned:c60_relax-2.outI
isfile : WARNING -
Finds that output file c60_relax-2.outI
already exists.
new name assigned:c60_relax-2.outJ
Version 4.3.4 of ABINIT
(sequential version, prepared for a Hitachi SR8000 computer)
Copyright (C) 1998-2003 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.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Thu 24 Feb 2005.
- input file -> c60_relax-2.in
- output file -> c60_relax-2.outJ
- root for input files -> c60_relax-2i
- root for output files -> c60_relax-2o
instrng : 99 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../Pseudopotentials/6c.pspnc
read the values zionpsp= 4.0 , pspcod= 1 , lmax= 1
iofn2 : deduce mpsang = 2, n1xccc =2501.
invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xcart
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
symaxes : the symmetry operation no. 9 is a 3-axis
symspgr : the symmetry operation no. 10 is a -3 axis
symaxes : the symmetry operation no. 11 is a 3-axis
symspgr : the symmetry operation no. 12 is a -3 axis
symaxes : the symmetry operation no. 13 is a 3-axis
symspgr : the symmetry operation no. 14 is a -3 axis
symaxes : the symmetry operation no. 15 is a 3-axis
symspgr : the symmetry operation no. 16 is a -3 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
symspgr : spgroup= 200 Pm -3 (=Th^1)
inkpts: Sum of 1 k point weights is 1.000000
inkpts : istwfk preprocessed, gives following first values (max. 6): 2
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 1, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in
core.
Symmetries : space group Pm -3 (#200); Bravais cP (primitive cubic)
invars2: take the default value of fband= 1.25000000E-01
inkpts: Sum of 1 k point weights is 1.000000
inkpts : istwfk preprocessed, gives following first values (max. 6): 2
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 50 50 50
max ecut= 1.067215E+01
getng: value of mgfft= 50 and nfft= 125000
getng: values of ngfft(4),ngfft(5),ngfft(6) 51 51 50
getmpw: optimal value of mpw= 3721
iofn2 : deduce lmnmax = 1, lnmax = 1,
lmnmaxso= 1, lnmaxso= 1.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 5 ixc =
1
lmnmax = 1 lnmax = 1 mband = 128 mffmem =
1
P mgfft = 50 mkmem = 1 mpssoang= 2 mpw =
3721
mqgrid = 1201 natom = 60 nfft = 125000 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 2501 ntypat = 1 occopt =
1
================================================================================
P This job should need less than 36.224 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 7.270 Mbytes ; DEN or POT disk file : 0.956 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 9.5387 MBytes.
memana : allocated an array of 9.539 Mbytes, for testing purposes.
memana : allocated 36.224 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.7000000000E+01 1.7000000000E+01 1.7000000000E+01 Bohr
amu 1.20110000E+01
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.00000000E+01 Hartree
ionmov 3
istwfk 2
P mkmem 1
natom 60
nband 128
ngfft 50 50 50
nkpt 1
nstep 30
nsym 24
ntime 50
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
spgroup 200
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
-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 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
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
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 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
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
toldfe 1.00000000E-08 Hartree
tolmxf 5.00000000E-04
typat 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
xangst 6.8117948744E+00 7.0606300626E+00 5.1980062705E+00
7.9444186665E+00 5.2280062705E+00 4.4980062706E+00
6.8117948744E+00 7.0606300626E+00 3.7980062706E+00
7.5117948744E+00 5.9280062705E+00 5.6306300626E+00
7.5117948744E+00 5.9280062705E+00 3.3653824785E+00
5.6306300626E+00 7.5117948744E+00 5.9280062705E+00
3.3653824785E+00 7.5117948744E+00 5.9280062705E+00
4.4980062706E+00 7.9444186665E+00 5.2280062705E+00
5.1980062705E+00 6.8117948744E+00 7.0606300626E+00
3.7980062706E+00 6.8117948744E+00 7.0606300626E+00
2.1842176667E+00 7.0606300626E+00 5.1980062705E+00
1.0515938746E+00 5.2280062705E+00 4.4980062706E+00
2.1842176667E+00 7.0606300626E+00 3.7980062706E+00
1.4842176667E+00 5.9280062705E+00 5.6306300626E+00
1.4842176667E+00 5.9280062705E+00 3.3653824785E+00
1.0515938746E+00 3.7680062706E+00 4.4980062706E+00
2.1842176667E+00 1.9353824785E+00 5.1980062705E+00
2.1842176667E+00 1.9353824785E+00 3.7980062706E+00
1.4842176667E+00 3.0680062706E+00 5.6306300626E+00
1.4842176667E+00 3.0680062706E+00 3.3653824785E+00
3.3653824785E+00 1.4842176667E+00 5.9280062705E+00
5.6306300626E+00 1.4842176667E+00 5.9280062705E+00
4.4980062706E+00 1.0515938746E+00 5.2280062705E+00
5.1980062705E+00 2.1842176667E+00 7.0606300626E+00
3.7980062706E+00 2.1842176667E+00 7.0606300626E+00
7.9444186665E+00 3.7680062706E+00 4.4980062706E+00
6.8117948744E+00 1.9353824785E+00 5.1980062705E+00
6.8117948744E+00 1.9353824785E+00 3.7980062706E+00
7.5117948744E+00 3.0680062706E+00 5.6306300626E+00
7.5117948744E+00 3.0680062706E+00 3.3653824785E+00
5.6306300626E+00 7.5117948744E+00 3.0680062706E+00
4.4980062706E+00 7.9444186665E+00 3.7680062706E+00
3.3653824785E+00 7.5117948744E+00 3.0680062706E+00
5.1980062705E+00 6.8117948744E+00 1.9353824785E+00
3.7980062706E+00 6.8117948744E+00 1.9353824785E+00
3.3653824785E+00 1.4842176667E+00 3.0680062706E+00
4.4980062706E+00 1.0515938746E+00 3.7680062706E+00
5.6306300626E+00 1.4842176667E+00 3.0680062706E+00
5.1980062705E+00 2.1842176667E+00 1.9353824785E+00
3.7980062706E+00 2.1842176667E+00 1.9353824785E+00
7.0606300626E+00 5.1980062705E+00 6.8117948744E+00
5.9280062705E+00 5.6306300626E+00 7.5117948744E+00
5.9280062705E+00 3.3653824785E+00 7.5117948744E+00
7.0606300626E+00 3.7980062706E+00 6.8117948744E+00
5.2280062705E+00 4.4980062706E+00 7.9444186665E+00
3.0680062706E+00 5.6306300626E+00 7.5117948744E+00
1.9353824785E+00 5.1980062705E+00 6.8117948744E+00
1.9353824785E+00 3.7980062706E+00 6.8117948744E+00
3.0680062706E+00 3.3653824785E+00 7.5117948744E+00
3.7680062706E+00 4.4980062706E+00 7.9444186665E+00
7.0606300626E+00 5.1980062705E+00 2.1842176667E+00
7.0606300626E+00 3.7980062706E+00 2.1842176667E+00
5.9280062705E+00 5.6306300626E+00 1.4842176667E+00
5.9280062705E+00 3.3653824785E+00 1.4842176667E+00
5.2280062705E+00 4.4980062706E+00 1.0515938746E+00
1.9353824785E+00 5.1980062705E+00 2.1842176667E+00
1.9353824785E+00 3.7980062706E+00 2.1842176667E+00
3.0680062706E+00 5.6306300626E+00 1.4842176667E+00
3.0680062706E+00 3.3653824785E+00 1.4842176667E+00
3.7680062706E+00 4.4980062706E+00 1.0515938746E+00
xcart 1.2872426793E+01 1.3342657151E+01 9.8228082937E+00
1.5012775573E+01 9.8795000777E+00 8.5000000000E+00
1.2872426793E+01 1.3342657151E+01 7.1771917063E+00
1.4195235087E+01 1.1202308371E+01 1.0640348780E+01
1.4195235087E+01 1.1202308371E+01 6.3596512202E+00
1.0640348780E+01 1.4195235087E+01 1.1202308371E+01
6.3596512202E+00 1.4195235087E+01 1.1202308371E+01
8.5000000000E+00 1.5012775573E+01 9.8795000777E+00
9.8228082937E+00 1.2872426793E+01 1.3342657151E+01
7.1771917063E+00 1.2872426793E+01 1.3342657151E+01
4.1275732070E+00 1.3342657151E+01 9.8228082937E+00
1.9872244272E+00 9.8795000777E+00 8.5000000000E+00
4.1275732070E+00 1.3342657151E+01 7.1771917063E+00
2.8047649133E+00 1.1202308371E+01 1.0640348780E+01
2.8047649133E+00 1.1202308371E+01 6.3596512202E+00
1.9872244272E+00 7.1204999223E+00 8.5000000000E+00
4.1275732070E+00 3.6573428488E+00 9.8228082937E+00
4.1275732070E+00 3.6573428488E+00 7.1771917063E+00
2.8047649133E+00 5.7976916286E+00 1.0640348780E+01
2.8047649133E+00 5.7976916286E+00 6.3596512202E+00
6.3596512202E+00 2.8047649133E+00 1.1202308371E+01
1.0640348780E+01 2.8047649133E+00 1.1202308371E+01
8.5000000000E+00 1.9872244272E+00 9.8795000777E+00
9.8228082937E+00 4.1275732070E+00 1.3342657151E+01
7.1771917063E+00 4.1275732070E+00 1.3342657151E+01
1.5012775573E+01 7.1204999223E+00 8.5000000000E+00
1.2872426793E+01 3.6573428488E+00 9.8228082937E+00
1.2872426793E+01 3.6573428488E+00 7.1771917063E+00
1.4195235087E+01 5.7976916286E+00 1.0640348780E+01
1.4195235087E+01 5.7976916286E+00 6.3596512202E+00
1.0640348780E+01 1.4195235087E+01 5.7976916286E+00
8.5000000000E+00 1.5012775573E+01 7.1204999223E+00
6.3596512202E+00 1.4195235087E+01 5.7976916286E+00
9.8228082937E+00 1.2872426793E+01 3.6573428488E+00
7.1771917063E+00 1.2872426793E+01 3.6573428488E+00
6.3596512202E+00 2.8047649133E+00 5.7976916286E+00
8.5000000000E+00 1.9872244272E+00 7.1204999223E+00
1.0640348780E+01 2.8047649133E+00 5.7976916286E+00
9.8228082937E+00 4.1275732070E+00 3.6573428488E+00
7.1771917063E+00 4.1275732070E+00 3.6573428488E+00
1.3342657151E+01 9.8228082937E+00 1.2872426793E+01
1.1202308371E+01 1.0640348780E+01 1.4195235087E+01
1.1202308371E+01 6.3596512202E+00 1.4195235087E+01
1.3342657151E+01 7.1771917063E+00 1.2872426793E+01
9.8795000777E+00 8.5000000000E+00 1.5012775573E+01
5.7976916286E+00 1.0640348780E+01 1.4195235087E+01
3.6573428488E+00 9.8228082937E+00 1.2872426793E+01
3.6573428488E+00 7.1771917063E+00 1.2872426793E+01
5.7976916286E+00 6.3596512202E+00 1.4195235087E+01
7.1204999223E+00 8.5000000000E+00 1.5012775573E+01
1.3342657151E+01 9.8228082937E+00 4.1275732070E+00
1.3342657151E+01 7.1771917063E+00 4.1275732070E+00
1.1202308371E+01 1.0640348780E+01 2.8047649133E+00
1.1202308371E+01 6.3596512202E+00 2.8047649133E+00
9.8795000777E+00 8.5000000000E+00 1.9872244272E+00
3.6573428488E+00 9.8228082937E+00 4.1275732070E+00
3.6573428488E+00 7.1771917063E+00 4.1275732070E+00
5.7976916286E+00 1.0640348780E+01 2.8047649133E+00
5.7976916286E+00 6.3596512202E+00 2.8047649133E+00
7.1204999223E+00 8.5000000000E+00 1.9872244272E+00
xred 7.5720157606E-01 7.8486218537E-01 5.7781225257E-01
8.8310444546E-01 5.8114706339E-01 5.0000000000E-01
7.5720157606E-01 7.8486218537E-01 4.2218774743E-01
8.3501382863E-01 6.5895931597E-01 6.2590286940E-01
8.3501382863E-01 6.5895931597E-01 3.7409713060E-01
6.2590286940E-01 8.3501382863E-01 6.5895931597E-01
3.7409713060E-01 8.3501382863E-01 6.5895931597E-01
5.0000000000E-01 8.8310444546E-01 5.8114706339E-01
5.7781225257E-01 7.5720157606E-01 7.8486218537E-01
4.2218774743E-01 7.5720157606E-01 7.8486218537E-01
2.4279842394E-01 7.8486218537E-01 5.7781225257E-01
1.1689555454E-01 5.8114706339E-01 5.0000000000E-01
2.4279842394E-01 7.8486218537E-01 4.2218774743E-01
1.6498617137E-01 6.5895931597E-01 6.2590286940E-01
1.6498617137E-01 6.5895931597E-01 3.7409713060E-01
1.1689555454E-01 4.1885293661E-01 5.0000000000E-01
2.4279842394E-01 2.1513781463E-01 5.7781225257E-01
2.4279842394E-01 2.1513781463E-01 4.2218774743E-01
1.6498617137E-01 3.4104068403E-01 6.2590286940E-01
1.6498617137E-01 3.4104068403E-01 3.7409713060E-01
3.7409713060E-01 1.6498617137E-01 6.5895931597E-01
6.2590286940E-01 1.6498617137E-01 6.5895931597E-01
5.0000000000E-01 1.1689555454E-01 5.8114706339E-01
5.7781225257E-01 2.4279842394E-01 7.8486218537E-01
4.2218774743E-01 2.4279842394E-01 7.8486218537E-01
8.8310444546E-01 4.1885293661E-01 5.0000000000E-01
7.5720157606E-01 2.1513781463E-01 5.7781225257E-01
7.5720157606E-01 2.1513781463E-01 4.2218774743E-01
8.3501382863E-01 3.4104068403E-01 6.2590286940E-01
8.3501382863E-01 3.4104068403E-01 3.7409713060E-01
6.2590286940E-01 8.3501382863E-01 3.4104068403E-01
5.0000000000E-01 8.8310444546E-01 4.1885293661E-01
3.7409713060E-01 8.3501382863E-01 3.4104068403E-01
5.7781225257E-01 7.5720157606E-01 2.1513781463E-01
4.2218774743E-01 7.5720157606E-01 2.1513781463E-01
3.7409713060E-01 1.6498617137E-01 3.4104068403E-01
5.0000000000E-01 1.1689555454E-01 4.1885293661E-01
6.2590286940E-01 1.6498617137E-01 3.4104068403E-01
5.7781225257E-01 2.4279842394E-01 2.1513781463E-01
4.2218774743E-01 2.4279842394E-01 2.1513781463E-01
7.8486218537E-01 5.7781225257E-01 7.5720157606E-01
6.5895931597E-01 6.2590286940E-01 8.3501382863E-01
6.5895931597E-01 3.7409713060E-01 8.3501382863E-01
7.8486218537E-01 4.2218774743E-01 7.5720157606E-01
5.8114706339E-01 5.0000000000E-01 8.8310444546E-01
3.4104068403E-01 6.2590286940E-01 8.3501382863E-01
2.1513781463E-01 5.7781225257E-01 7.5720157606E-01
2.1513781463E-01 4.2218774743E-01 7.5720157606E-01
3.4104068403E-01 3.7409713060E-01 8.3501382863E-01
4.1885293661E-01 5.0000000000E-01 8.8310444546E-01
7.8486218537E-01 5.7781225257E-01 2.4279842394E-01
7.8486218537E-01 4.2218774743E-01 2.4279842394E-01
6.5895931597E-01 6.2590286940E-01 1.6498617137E-01
6.5895931597E-01 3.7409713060E-01 1.6498617137E-01
5.8114706339E-01 5.0000000000E-01 1.1689555454E-01
2.1513781463E-01 5.7781225257E-01 2.4279842394E-01
2.1513781463E-01 4.2218774743E-01 2.4279842394E-01
3.4104068403E-01 6.2590286940E-01 1.6498617137E-01
3.4104068403E-01 3.7409713060E-01 1.6498617137E-01
4.1885293661E-01 5.0000000000E-01 1.1689555454E-01
znucl 6.00000
================================================================================
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
iofn2 : deduce lmnmax = 1, lnmax = 1,
lmnmaxso= 1, lnmaxso= 1.
initmpi_gs : exit
Unit cell volume ucvol= 4.9130000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06612
- pspatm: opening atomic psp file ../Pseudopotentials/6c.pspnc
Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.83985002509544 0.99012430797080 0.51184907750884
rchrg,fchrg,qchrg
pspatm: epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
1.33330108E+04 ecore*ucvol(ha*bohr**3)
wfconv: 128 bands initialized randomly with npw= 3721, for ikpt= 1
setup2: Arith. and geom. avg. npw (full set) are 7441.000 7441.000
symatm: atom number 1 is reached starting at atom
1 18 13 27 17 3 28 11 9 40 35 24 25 34 39 10 41 57 56 44 48 51 52 47
symatm: atom number 2 is reached starting at atom
2 16 12 26 16 2 26 12 8 37 32 23 23 32 37 8 45 60 60 45 50 55 55 50
symatm: atom number 3 is reached starting at atom
3 17 11 28 18 1 27 13 10 39 34 25 24 35 40 9 44 56 57 41 47 52 51 48
symatm: atom number 4 is reached starting at atom
4 20 15 29 19 5 30 14 6 36 33 22 21 31 38 7 42 59 58 43 49 53 54 46
symatm: atom number 5 is reached starting at atom
5 19 14 30 20 4 29 15 7 38 31 21 22 33 36 6 43 58 59 42 46 54 53 49
symatm: atom number 6 is reached starting at atom
6 36 33 22 21 31 38 7 42 59 58 43 49 53 54 46 4 20 15 29 19 5 30 14
symatm: atom number 7 is reached starting at atom
7 38 31 21 22 33 36 6 43 58 59 42 46 54 53 49 5 19 14 30 20 4 29 15
symatm: atom number 8 is reached starting at atom
8 37 32 23 23 32 37 8 45 60 60 45 50 55 55 50 2 16 12 26 16 2 26 12
symatm: atom number 9 is reached starting at atom
9 40 35 24 25 34 39 10 41 57 56 44 48 51 52 47 1 18 13 27 17 3 28 11
symatm: atom number 10 is reached starting at atom
10 39 34 25 24 35 40 9 44 56 57 41 47 52 51 48 3 17 11 28 18 1 27 13
symatm: atom number 11 is reached starting at atom
11 28 3 17 27 13 18 1 24 35 40 9 10 39 34 25 51 48 47 52 57 41 44 56
symatm: atom number 12 is reached starting at atom
12 26 2 16 26 12 16 2 23 32 37 8 8 37 32 23 55 50 50 55 60 45 45 60
symatm: atom number 13 is reached starting at atom
13 27 1 18 28 11 17 3 25 34 39 10 9 40 35 24 52 47 48 51 56 44 41 57
symatm: atom number 14 is reached starting at atom
14 30 5 19 29 15 20 4 22 33 36 6 7 38 31 21 53 49 46 54 59 42 43 58
symatm: atom number 15 is reached starting at atom
15 29 4 20 30 14 19 5 21 31 38 7 6 36 33 22 54 46 49 53 58 43 42 59
symatm: atom number 16 is reached starting at atom
16 2 26 12 2 16 12 26 37 8 23 32 32 23 8 37 60 45 45 60 55 50 50 55
symatm: atom number 17 is reached starting at atom
17 3 28 11 1 18 13 27 39 10 25 34 35 24 9 40 56 44 41 57 52 47 48 51
symatm: atom number 18 is reached starting at atom
18 1 27 13 3 17 11 28 40 9 24 35 34 25 10 39 57 41 44 56 51 48 47 52
symatm: atom number 19 is reached starting at atom
19 5 30 14 4 20 15 29 38 7 21 31 33 22 6 36 58 43 42 59 54 46 49 53
symatm: atom number 20 is reached starting at atom
20 4 29 15 5 19 14 30 36 6 22 33 31 21 7 38 59 42 43 58 53 49 46 54
symatm: atom number 21 is reached starting at atom
21 31 38 7 6 36 33 22 54 46 49 53 58 43 42 59 15 29 4 20 30 14 19 5
symatm: atom number 22 is reached starting at atom
22 33 36 6 7 38 31 21 53 49 46 54 59 42 43 58 14 30 5 19 29 15 20 4
symatm: atom number 23 is reached starting at atom
23 32 37 8 8 37 32 23 55 50 50 55 60 45 45 60 12 26 2 16 26 12 16 2
symatm: atom number 24 is reached starting at atom
24 35 40 9 10 39 34 25 51 48 47 52 57 41 44 56 11 28 3 17 27 13 18 1
symatm: atom number 25 is reached starting at atom
25 34 39 10 9 40 35 24 52 47 48 51 56 44 41 57 13 27 1 18 28 11 17 3
symatm: atom number 26 is reached starting at atom
26 12 16 2 12 26 2 16 32 23 8 37 37 8 23 32 50 55 55 50 45 60 60 45
symatm: atom number 27 is reached starting at atom
27 13 18 1 11 28 3 17 34 25 10 39 40 9 24 35 47 52 51 48 44 56 57 41
symatm: atom number 28 is reached starting at atom
28 11 17 3 13 27 1 18 35 24 9 40 39 10 25 34 48 51 52 47 41 57 56 44
symatm: atom number 29 is reached starting at atom
29 15 20 4 14 30 5 19 31 21 7 38 36 6 22 33 46 54 53 49 43 58 59 42
symatm: atom number 30 is reached starting at atom
30 14 19 5 15 29 4 20 33 22 6 36 38 7 21 31 49 53 54 46 42 59 58 43
symatm: atom number 31 is reached starting at atom
31 21 7 38 36 6 22 33 46 54 53 49 43 58 59 42 29 15 20 4 14 30 5 19
symatm: atom number 32 is reached starting at atom
32 23 8 37 37 8 23 32 50 55 55 50 45 60 60 45 26 12 16 2 12 26 2 16
symatm: atom number 33 is reached starting at atom
33 22 6 36 38 7 21 31 49 53 54 46 42 59 58 43 30 14 19 5 15 29 4 20
symatm: atom number 34 is reached starting at atom
34 25 10 39 40 9 24 35 47 52 51 48 44 56 57 41 27 13 18 1 11 28 3 17
symatm: atom number 35 is reached starting at atom
35 24 9 40 39 10 25 34 48 51 52 47 41 57 56 44 28 11 17 3 13 27 1 18
symatm: atom number 36 is reached starting at atom
36 6 22 33 31 21 7 38 59 42 43 58 53 49 46 54 20 4 29 15 5 19 14 30
symatm: atom number 37 is reached starting at atom
37 8 23 32 32 23 8 37 60 45 45 60 55 50 50 55 16 2 26 12 2 16 12 26
symatm: atom number 38 is reached starting at atom
38 7 21 31 33 22 6 36 58 43 42 59 54 46 49 53 19 5 30 14 4 20 15 29
symatm: atom number 39 is reached starting at atom
39 10 25 34 35 24 9 40 56 44 41 57 52 47 48 51 17 3 28 11 1 18 13 27
symatm: atom number 40 is reached starting at atom
40 9 24 35 34 25 10 39 57 41 44 56 51 48 47 52 18 1 27 13 3 17 11 28
symatm: atom number 41 is reached starting at atom
41 57 56 44 48 51 52 47 1 18 13 27 17 3 28 11 9 40 35 24 25 34 39 10
symatm: atom number 42 is reached starting at atom
42 59 58 43 49 53 54 46 4 20 15 29 19 5 30 14 6 36 33 22 21 31 38 7
symatm: atom number 43 is reached starting at atom
43 58 59 42 46 54 53 49 5 19 14 30 20 4 29 15 7 38 31 21 22 33 36 6
symatm: atom number 44 is reached starting at atom
44 56 57 41 47 52 51 48 3 17 11 28 18 1 27 13 10 39 34 25 24 35 40 9
symatm: atom number 45 is reached starting at atom
45 60 60 45 50 55 55 50 2 16 12 26 16 2 26 12 8 37 32 23 23 32 37 8
symatm: atom number 46 is reached starting at atom
46 54 53 49 43 58 59 42 29 15 20 4 14 30 5 19 31 21 7 38 36 6 22 33
symatm: atom number 47 is reached starting at atom
47 52 51 48 44 56 57 41 27 13 18 1 11 28 3 17 34 25 10 39 40 9 24 35
symatm: atom number 48 is reached starting at atom
48 51 52 47 41 57 56 44 28 11 17 3 13 27 1 18 35 24 9 40 39 10 25 34
symatm: atom number 49 is reached starting at atom
49 53 54 46 42 59 58 43 30 14 19 5 15 29 4 20 33 22 6 36 38 7 21 31
symatm: atom number 50 is reached starting at atom
50 55 55 50 45 60 60 45 26 12 16 2 12 26 2 16 32 23 8 37 37 8 23 32
symatm: atom number 51 is reached starting at atom
51 48 47 52 57 41 44 56 11 28 3 17 27 13 18 1 24 35 40 9 10 39 34 25
symatm: atom number 52 is reached starting at atom
52 47 48 51 56 44 41 57 13 27 1 18 28 11 17 3 25 34 39 10 9 40 35 24
symatm: atom number 53 is reached starting at atom
53 49 46 54 59 42 43 58 14 30 5 19 29 15 20 4 22 33 36 6 7 38 31 21
symatm: atom number 54 is reached starting at atom
54 46 49 53 58 43 42 59 15 29 4 20 30 14 19 5 21 31 38 7 6 36 33 22
symatm: atom number 55 is reached starting at atom
55 50 50 55 60 45 45 60 12 26 2 16 26 12 16 2 23 32 37 8 8 37 32 23
symatm: atom number 56 is reached starting at atom
56 44 41 57 52 47 48 51 17 3 28 11 1 18 13 27 39 10 25 34 35 24 9 40
symatm: atom number 57 is reached starting at atom
57 41 44 56 51 48 47 52 18 1 27 13 3 17 11 28 40 9 24 35 34 25 10 39
symatm: atom number 58 is reached starting at atom
58 43 42 59 54 46 49 53 19 5 30 14 4 20 15 29 38 7 21 31 33 22 6 36
symatm: atom number 59 is reached starting at atom
59 42 43 58 53 49 46 54 20 4 29 15 5 19 14 30 36 6 22 33 31 21 7 38
symatm: atom number 60 is reached starting at atom
60 45 45 60 55 50 50 55 16 2 26 12 2 16 12 26 37 8 23 32 32 23 8 37
initro : for itypat= 1, take decay length= 0.7000,
initro : indeed, coreel= 2.0000, nval= 4 and densty= 0.0000E+00.
================================================================================
Inverse hessian has been initialized.
BROYDEN STEP NUMBER 0
------------------------------------------------------
Cartesian coordinates (bohr)
1.28724267930250E+01 1.33426571512130E+01 9.82280829369740E+00
1.50127755728280E+01 9.87950007771300E+00 8.50000000000000E+00
1.28724267930250E+01 1.33426571512130E+01 7.17719170630260E+00
1.41952350867230E+01 1.12023083714100E+01 1.06403487798030E+01
1.41952350867230E+01 1.12023083714100E+01 6.35965122019740E+00
1.06403487798030E+01 1.41952350867230E+01 1.12023083714100E+01
6.35965122019740E+00 1.41952350867230E+01 1.12023083714100E+01
8.50000000000000E+00 1.50127755728280E+01 9.87950007771300E+00
9.82280829369740E+00 1.28724267930250E+01 1.33426571512130E+01
7.17719170630260E+00 1.28724267930250E+01 1.33426571512130E+01
4.12757320697470E+00 1.33426571512130E+01 9.82280829369740E+00
1.98722442717200E+00 9.87950007771300E+00 8.50000000000000E+00
4.12757320697470E+00 1.33426571512130E+01 7.17719170630260E+00
2.80476491327730E+00 1.12023083714100E+01 1.06403487798030E+01
2.80476491327730E+00 1.12023083714100E+01 6.35965122019740E+00
1.98722442717200E+00 7.12049992228700E+00 8.50000000000000E+00
4.12757320697470E+00 3.65734284878700E+00 9.82280829369740E+00
4.12757320697470E+00 3.65734284878700E+00 7.17719170630260E+00
2.80476491327730E+00 5.79769162858960E+00 1.06403487798030E+01
2.80476491327730E+00 5.79769162858960E+00 6.35965122019740E+00
6.35965122019740E+00 2.80476491327730E+00 1.12023083714100E+01
1.06403487798030E+01 2.80476491327730E+00 1.12023083714100E+01
8.50000000000000E+00 1.98722442717200E+00 9.87950007771300E+00
9.82280829369740E+00 4.12757320697470E+00 1.33426571512130E+01
7.17719170630260E+00 4.12757320697470E+00 1.33426571512130E+01
1.50127755728280E+01 7.12049992228700E+00 8.50000000000000E+00
1.28724267930250E+01 3.65734284878700E+00 9.82280829369740E+00
1.28724267930250E+01 3.65734284878700E+00 7.17719170630260E+00
1.41952350867230E+01 5.79769162858960E+00 1.06403487798030E+01
1.41952350867230E+01 5.79769162858960E+00 6.35965122019740E+00
1.06403487798030E+01 1.41952350867230E+01 5.79769162858960E+00
8.50000000000000E+00 1.50127755728280E+01 7.12049992228700E+00
6.35965122019740E+00 1.41952350867230E+01 5.79769162858960E+00
9.82280829369740E+00 1.28724267930250E+01 3.65734284878700E+00
7.17719170630260E+00 1.28724267930250E+01 3.65734284878700E+00
6.35965122019740E+00 2.80476491327730E+00 5.79769162858960E+00
8.50000000000000E+00 1.98722442717200E+00 7.12049992228700E+00
1.06403487798030E+01 2.80476491327730E+00 5.79769162858960E+00
9.82280829369740E+00 4.12757320697470E+00 3.65734284878700E+00
7.17719170630260E+00 4.12757320697470E+00 3.65734284878700E+00
1.33426571512130E+01 9.82280829369740E+00 1.28724267930250E+01
1.12023083714100E+01 1.06403487798030E+01 1.41952350867230E+01
1.12023083714100E+01 6.35965122019740E+00 1.41952350867230E+01
1.33426571512130E+01 7.17719170630260E+00 1.28724267930250E+01
9.87950007771300E+00 8.50000000000000E+00 1.50127755728280E+01
5.79769162858960E+00 1.06403487798030E+01 1.41952350867230E+01
3.65734284878700E+00 9.82280829369740E+00 1.28724267930250E+01
3.65734284878700E+00 7.17719170630260E+00 1.28724267930250E+01
5.79769162858960E+00 6.35965122019740E+00 1.41952350867230E+01
7.12049992228700E+00 8.50000000000000E+00 1.50127755728280E+01
1.33426571512130E+01 9.82280829369740E+00 4.12757320697470E+00
1.33426571512130E+01 7.17719170630260E+00 4.12757320697470E+00
1.12023083714100E+01 1.06403487798030E+01 2.80476491327730E+00
1.12023083714100E+01 6.35965122019740E+00 2.80476491327730E+00
9.87950007771300E+00 8.50000000000000E+00 1.98722442717200E+00
3.65734284878700E+00 9.82280829369740E+00 4.12757320697470E+00
3.65734284878700E+00 7.17719170630260E+00 4.12757320697470E+00
5.79769162858960E+00 1.06403487798030E+01 2.80476491327730E+00
5.79769162858960E+00 6.35965122019740E+00 2.80476491327730E+00
7.12049992228700E+00 8.50000000000000E+00 1.98722442717200E+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
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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
ewald : nr and ng are 3 and 15
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06612
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 3.40E-01 2.13E-01 2.11E-01 2.77E-01 2.35E-01 2.02E-01 2.23E-01
2.07E-01
res: 2.08E-01 1.98E-01 2.14E-01 2.14E-01 1.94E-01 1.93E-01 1.94E-01
2.10E-01
res: 1.96E-01 1.94E-01 1.84E-01 2.11E-01 2.03E-01 2.18E-01 1.74E-01
1.95E-01
res: 1.75E-01 1.95E-01 2.19E-01 2.26E-01 2.24E-01 1.98E-01 1.90E-01
1.99E-01
res: 1.93E-01 2.21E-01 1.60E-01 1.92E-01 2.00E-01 1.73E-01 1.81E-01
1.89E-01
res: 1.40E-01 2.10E-01 1.73E-01 1.99E-01 1.88E-01 1.86E-01 1.68E-01
1.88E-01
res: 1.83E-01 1.61E-01 1.82E-01 1.81E-01 1.77E-01 1.55E-01 1.78E-01
1.55E-01
res: 1.79E-01 1.52E-01 1.51E-01 1.87E-01 1.78E-01 1.73E-01 1.97E-01
1.93E-01
res: 1.88E-01 1.28E-01 1.42E-01 1.58E-01 1.65E-01 1.61E-01 1.64E-01
1.83E-01
res: 1.39E-01 1.40E-01 1.53E-01 1.44E-01 1.65E-01 1.41E-01 1.68E-01
1.59E-01
res: 1.53E-01 1.57E-01 1.54E-01 1.72E-01 1.36E-01 1.14E-01 1.51E-01
1.36E-01
res: 1.43E-01 1.34E-01 1.34E-01 1.61E-01 1.29E-01 1.32E-01 1.25E-01
1.54E-01
res: 1.42E-01 1.26E-01 1.19E-01 1.36E-01 1.46E-01 1.20E-01 1.46E-01
1.56E-01
res: 1.21E-01 1.17E-01 1.26E-01 1.43E-01 1.35E-01 1.44E-01 1.43E-01
1.42E-01
res: 1.38E-01 1.26E-01 1.41E-01 1.24E-01 1.43E-01 1.14E-01 1.40E-01
1.27E-01
res: 1.11E-01 1.61E-01 1.57E-01 1.50E-01 1.10E-01 1.36E-01 1.28E-01
1.21E-01
ene: -5.75E-01 -5.60E-01 -5.56E-01 -5.43E-01 -5.33E-01 -5.23E-01 -5.21E-01
-5.10E-01
ene: -5.07E-01 -5.02E-01 -4.88E-01 -4.77E-01 -4.33E-01 -4.31E-01 -4.26E-01
-4.16E-01
ene: -4.12E-01 -4.09E-01 -3.96E-01 -3.88E-01 -3.81E-01 -3.78E-01 -3.76E-01
-3.61E-01
ene: -3.48E-01 -3.45E-01 -3.35E-01 -3.24E-01 -3.20E-01 -3.16E-01 -3.09E-01
-3.06E-01
ene: -2.97E-01 -2.85E-01 -2.80E-01 -2.66E-01 -2.66E-01 -2.59E-01 -2.54E-01
-2.51E-01
ene: -2.46E-01 -2.40E-01 -2.31E-01 -2.27E-01 -2.23E-01 -2.02E-01 -2.00E-01
-1.96E-01
ene: -1.90E-01 -1.82E-01 -1.74E-01 -1.65E-01 -1.63E-01 -1.59E-01 -1.54E-01
-1.50E-01
ene: -1.46E-01 -1.36E-01 -1.29E-01 -1.27E-01 -1.20E-01 -1.14E-01 -1.11E-01
-1.08E-01
ene: -1.03E-01 -9.98E-02 -9.78E-02 -9.54E-02 -9.15E-02 -8.71E-02 -8.43E-02
-7.99E-02
ene: -7.75E-02 -6.52E-02 -6.41E-02 -5.73E-02 -5.49E-02 -4.78E-02 -4.33E-02
-4.27E-02
ene: -4.06E-02 -3.61E-02 -2.53E-02 -1.91E-02 -1.58E-02 -1.08E-02 -5.67E-03
-2.85E-03
ene: 2.81E-06 8.52E-03 1.29E-02 2.64E-02 3.06E-02 3.22E-02 4.06E-02
4.61E-02
ene: 5.25E-02 6.00E-02 6.72E-02 6.91E-02 7.82E-02 8.86E-02 9.33E-02
1.02E-01
ene: 1.21E-01 1.28E-01 1.33E-01 1.46E-01 1.64E-01 1.67E-01 1.82E-01
1.89E-01
ene: 1.98E-01 2.18E-01 2.26E-01 2.63E-01 2.68E-01 2.91E-01 3.16E-01
3.22E-01
ene: 3.37E-01 3.72E-01 3.99E-01 4.04E-01 4.24E-01 4.49E-01 4.62E-01
4.76E-01
res: 6.49E-03 4.30E-03 4.36E-03 5.94E-03 5.74E-03 7.46E-03 5.11E-03
6.13E-03
res: 6.16E-03 5.05E-03 7.16E-03 6.46E-03 4.77E-03 4.34E-03 4.22E-03
4.70E-03
res: 5.04E-03 3.57E-03 6.85E-03 4.85E-03 5.36E-03 5.20E-03 7.42E-03
6.54E-03
res: 3.52E-03 7.61E-03 4.01E-03 4.75E-03 5.94E-03 5.09E-03 4.85E-03
5.88E-03
res: 6.82E-03 2.85E-03 3.16E-03 3.37E-03 4.24E-03 3.92E-03 3.57E-03
3.89E-03
res: 4.11E-03 4.83E-03 4.13E-03 5.07E-03 5.12E-03 2.25E-03 3.28E-03
2.35E-03
res: 2.99E-03 2.59E-03 2.99E-03 2.92E-03 3.13E-03 2.77E-03 3.56E-03
4.25E-03
res: 3.46E-03 4.94E-03 2.18E-03 2.53E-03 3.50E-03 2.54E-03 2.74E-03
2.61E-03
res: 2.48E-03 3.14E-03 2.91E-03 3.87E-03 2.60E-03 2.79E-03 2.75E-03
2.92E-03
res: 4.10E-03 3.67E-03 5.41E-03 4.00E-03 4.48E-03 4.29E-03 5.24E-03
3.68E-03
res: 4.84E-03 6.20E-03 6.73E-03 6.13E-03 4.58E-03 5.83E-03 6.38E-03
6.48E-03
res: 7.54E-03 7.07E-03 6.02E-03 5.22E-03 7.03E-03 8.40E-03 9.08E-03
9.54E-03
res: 9.32E-03 7.20E-03 9.31E-03 7.92E-03 5.49E-03 1.05E-02 9.72E-03
1.13E-02
res: 1.15E-02 1.15E-02 1.66E-02 1.85E-02 1.63E-02 1.72E-02 2.12E-02
1.57E-02
res: 1.35E-02 1.15E-02 1.55E-02 1.80E-02 1.49E-02 2.27E-02 2.03E-02
2.51E-02
res: 2.50E-02 2.23E-02 1.82E-02 3.04E-02 2.72E-02 2.44E-02 2.56E-02
2.80E-02
ene: -6.58E-01 -6.31E-01 -6.30E-01 -6.30E-01 -6.11E-01 -6.11E-01 -5.98E-01
-5.98E-01
ene: -5.97E-01 -5.76E-01 -5.76E-01 -5.75E-01 -5.04E-01 -5.02E-01 -5.01E-01
-5.00E-01
ene: -4.85E-01 -4.84E-01 -4.70E-01 -4.69E-01 -4.69E-01 -4.67E-01 -4.41E-01
-4.40E-01
ene: -4.39E-01 -4.05E-01 -4.04E-01 -4.03E-01 -3.86E-01 -3.86E-01 -3.84E-01
-3.84E-01
ene: -3.83E-01 -3.33E-01 -3.33E-01 -3.32E-01 -3.15E-01 -3.15E-01 -3.14E-01
-3.09E-01
ene: -3.09E-01 -2.96E-01 -2.87E-01 -2.87E-01 -2.87E-01 -2.43E-01 -2.35E-01
-2.35E-01
ene: -2.34E-01 -2.18E-01 -2.17E-01 -2.16E-01 -2.06E-01 -2.05E-01 -2.05E-01
-2.04E-01
ene: -2.03E-01 -1.88E-01 -1.65E-01 -1.65E-01 -1.64E-01 -1.57E-01 -1.57E-01
-1.54E-01
ene: -1.44E-01 -1.43E-01 -1.41E-01 -1.37E-01 -1.36E-01 -1.26E-01 -1.26E-01
-1.25E-01
ene: -1.19E-01 -1.19E-01 -1.19E-01 -1.18E-01 -1.17E-01 -1.17E-01 -1.16E-01
-9.24E-02
ene: -9.22E-02 -9.14E-02 -7.49E-02 -7.46E-02 -7.41E-02 -7.00E-02 -6.72E-02
-6.71E-02
ene: -6.55E-02 -6.18E-02 -6.15E-02 -6.11E-02 -5.58E-02 -5.51E-02 -4.85E-02
-4.81E-02
ene: -4.64E-02 -3.42E-02 -3.10E-02 -2.94E-02 -2.68E-02 -1.97E-02 1.68E-03
8.49E-03
ene: 1.39E-02 1.44E-02 1.55E-02 1.62E-02 1.65E-02 3.86E-02 4.06E-02
4.20E-02
ene: 8.80E-02 8.83E-02 9.45E-02 1.06E-01 1.08E-01 1.11E-01 1.30E-01
1.35E-01
ene: 1.53E-01 1.58E-01 1.70E-01 2.16E-01 2.21E-01 2.31E-01 2.44E-01
2.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8
eigenvalues (hartree) for 128 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.5752E-01 -6.3098E-01 -6.3039E-01 -6.2997E-01 -6.1113E-01 -6.1103E-01
-5.9778E-01 -5.9759E-01 -5.9698E-01 -5.7626E-01 -5.7567E-01 -5.7518E-01
-5.0406E-01 -5.0218E-01 -5.0142E-01 -4.9953E-01 -4.8478E-01 -4.8431E-01
-4.6988E-01 -4.6943E-01 -4.6905E-01 -4.6740E-01 -4.4053E-01 -4.3972E-01
-4.3868E-01 -4.0491E-01 -4.0426E-01 -4.0272E-01 -3.8639E-01 -3.8585E-01
-3.8411E-01 -3.8397E-01 -3.8332E-01 -3.3321E-01 -3.3274E-01 -3.3176E-01
-3.1529E-01 -3.1513E-01 -3.1428E-01 -3.0947E-01 -3.0878E-01 -2.9592E-01
-2.8734E-01 -2.8729E-01 -2.8701E-01 -2.4284E-01 -2.3501E-01 -2.3493E-01
-2.3421E-01 -2.1778E-01 -2.1745E-01 -2.1638E-01 -2.0555E-01 -2.0524E-01
-2.0470E-01 -2.0372E-01 -2.0338E-01 -1.8806E-01 -1.6489E-01 -1.6466E-01
-1.6385E-01 -1.5709E-01 -1.5692E-01 -1.5426E-01 -1.4357E-01 -1.4299E-01
-1.4084E-01 -1.3688E-01 -1.3624E-01 -1.2631E-01 -1.2593E-01 -1.2506E-01
-1.1935E-01 -1.1896E-01 -1.1888E-01 -1.1821E-01 -1.1745E-01 -1.1683E-01
-1.1575E-01 -9.2402E-02 -9.2216E-02 -9.1392E-02 -7.4944E-02 -7.4589E-02
-7.4134E-02 -6.9969E-02 -6.7215E-02 -6.7068E-02 -6.5516E-02 -6.1801E-02
-6.1505E-02 -6.1133E-02 -5.5833E-02 -5.5062E-02 -4.8543E-02 -4.8062E-02
-4.6423E-02 -3.4160E-02 -3.0980E-02 -2.9377E-02 -2.6811E-02 -1.9737E-02
1.6761E-03 8.4868E-03 1.3918E-02 1.4364E-02 1.5531E-02 1.6218E-02
1.6536E-02 3.8589E-02 4.0577E-02 4.1968E-02 8.8048E-02 8.8340E-02
9.4546E-02 1.0631E-01 1.0752E-01 1.1086E-01 1.3041E-01 1.3515E-01
1.5279E-01 1.5798E-01 1.7019E-01 2.1637E-01 2.2095E-01 2.3135E-01
2.4407E-01 2.7946E-01
,Min el dens= 1.4934E-04 el/bohr^3 at reduced coord. 0.0400 0.2200 0.0000
,Max el dens= 3.4732E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 1 -352.65651356958 -3.527E+02 3.040E-02 2.288E+02 7.817E-02
7.817E-02
scprqt: <Vxc>= -3.1436598E-01 hartree
scfcge:
scfcge:istep-iline_cge-ilinmin lambda etot resid
scfcge: actual 1-0-0 0.0000E+00 -3.526565135696E+02 5.7200E+01
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.08E-04 2.24E-04 2.28E-04 2.77E-04 5.03E-04 5.06E-04 1.24E-04
1.36E-04
res: 1.53E-04 1.93E-04 2.20E-04 2.46E-04 1.36E-04 2.49E-04 3.03E-04
4.12E-04
res: 5.18E-04 5.25E-04 1.68E-04 1.76E-04 1.71E-04 7.32E-04 1.18E-04
1.47E-04
res: 1.69E-04 2.17E-04 2.33E-04 2.95E-04 1.19E-04 1.60E-04 3.51E-04
3.55E-04
res: 3.44E-04 1.73E-04 2.06E-04 2.08E-04 9.86E-05 9.92E-05 1.32E-04
6.12E-04
res: 6.15E-04 2.06E-04 7.56E-05 5.31E-05 5.86E-05 6.51E-05 1.01E-04
9.13E-05
res: 1.18E-04 2.29E-04 2.25E-04 2.62E-04 8.15E-05 1.26E-04 1.58E-04
2.03E-04
res: 2.05E-04 2.67E-04 1.65E-04 1.81E-04 1.84E-04 1.39E-04 1.42E-04
1.78E-04
res: 4.89E-05 3.35E-04 4.60E-04 2.66E-04 2.98E-04 8.97E-05 9.58E-05
1.15E-04
res: 2.49E-04 1.54E-04 1.90E-04 1.61E-04 8.66E-05 8.34E-05 1.80E-04
6.93E-05
res: 7.25E-05 8.31E-05 5.88E-05 7.04E-05 7.38E-05 6.48E-05 2.78E-04
3.06E-04
res: 2.81E-04 1.62E-04 1.71E-04 1.63E-04 2.17E-04 2.52E-04 1.19E-04
1.63E-04
res: 1.75E-04 2.76E-04 2.91E-04 5.22E-04 1.65E-04 5.47E-04 3.39E-04
1.36E-04
res: 2.45E-04 2.39E-04 2.22E-04 2.66E-04 2.64E-04 1.66E-04 4.86E-04
2.75E-04
res: 2.82E-04 3.68E-04 7.33E-04 4.71E-04 6.49E-04 1.44E-03 9.48E-04
1.60E-03
res: 1.53E-03 2.35E-03 2.85E-03 1.05E-03 1.71E-03 3.30E-03 4.78E-03
4.75E-03
ene: -6.50E-01 -6.18E-01 -6.18E-01 -6.18E-01 -6.09E-01 -6.09E-01 -5.82E-01
-5.82E-01
ene: -5.82E-01 -5.62E-01 -5.62E-01 -5.62E-01 -4.96E-01 -4.96E-01 -4.95E-01
-4.88E-01
ene: -4.79E-01 -4.79E-01 -4.75E-01 -4.55E-01 -4.55E-01 -4.55E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.95E-01 -3.95E-01 -3.95E-01 -3.76E-01 -3.76E-01 -3.76E-01
-3.69E-01
ene: -3.69E-01 -3.25E-01 -3.25E-01 -3.25E-01 -3.12E-01 -3.12E-01 -2.99E-01
-2.99E-01
ene: -2.99E-01 -2.88E-01 -2.74E-01 -2.74E-01 -2.74E-01 -2.28E-01 -2.25E-01
-2.25E-01
ene: -2.25E-01 -2.08E-01 -2.08E-01 -2.08E-01 -1.98E-01 -1.95E-01 -1.95E-01
-1.95E-01
ene: -1.89E-01 -1.89E-01 -1.57E-01 -1.57E-01 -1.55E-01 -1.55E-01 -1.55E-01
-1.44E-01
ene: -1.44E-01 -1.44E-01 -1.34E-01 -1.28E-01 -1.28E-01 -1.20E-01 -1.19E-01
-1.19E-01
ene: -1.19E-01 -1.10E-01 -1.10E-01 -1.10E-01 -1.03E-01 -1.03E-01 -1.03E-01
-7.64E-02
ene: -7.64E-02 -7.64E-02 -7.22E-02 -7.22E-02 -7.22E-02 -6.39E-02 -6.39E-02
-6.39E-02
ene: -5.72E-02 -5.72E-02 -5.72E-02 -4.97E-02 -4.22E-02 -4.22E-02 -3.41E-02
-3.41E-02
ene: -3.41E-02 -2.07E-02 -2.07E-02 -2.06E-02 -1.43E-02 -1.42E-02 -1.18E-02
9.56E-03
ene: 9.56E-03 1.06E-02 1.06E-02 1.06E-02 1.13E-02 4.02E-02 4.03E-02
4.03E-02
ene: 8.78E-02 8.78E-02 8.82E-02 9.63E-02 9.64E-02 9.68E-02 1.28E-01
1.28E-01
ene: 1.40E-01 1.40E-01 1.41E-01 2.01E-01 2.03E-01 2.07E-01 2.13E-01
2.36E-01
res: 1.40E-05 2.49E-06 3.73E-06 4.91E-06 3.55E-06 3.84E-06 1.26E-06
1.47E-06
res: 1.88E-06 8.66E-07 1.06E-06 1.36E-06 6.06E-07 1.09E-06 1.52E-06
8.74E-07
res: 3.74E-07 5.33E-07 9.39E-07 3.20E-07 3.33E-07 5.69E-07 2.80E-07
3.04E-07
res: 5.22E-07 2.20E-07 4.75E-07 6.65E-07 3.65E-07 6.53E-07 1.34E-06
2.73E-07
res: 6.13E-07 1.86E-07 1.89E-07 3.09E-07 3.96E-07 6.98E-07 2.37E-07
2.89E-07
res: 3.80E-07 4.32E-08 5.33E-08 1.17E-07 2.71E-07 1.17E-07 3.82E-08
6.30E-08
res: 7.05E-08 2.10E-07 3.11E-07 5.28E-07 3.52E-07 6.67E-08 9.07E-08
2.76E-07
res: 9.84E-08 1.12E-07 4.81E-07 4.96E-07 9.42E-08 1.33E-07 1.33E-07
9.51E-08
res: 9.90E-08 1.92E-07 4.71E-08 6.36E-08 1.76E-07 1.58E-07 1.43E-07
2.23E-07
res: 5.32E-07 6.36E-08 1.43E-07 2.81E-07 8.89E-08 1.49E-07 2.38E-07
1.41E-07
res: 1.50E-07 2.50E-07 1.20E-07 1.05E-07 3.29E-07 1.43E-07 3.55E-07
5.78E-07
res: 4.67E-07 7.32E-07 1.55E-06 2.60E-07 2.31E-07 6.87E-07 3.65E-07
6.43E-07
res: 1.26E-06 7.11E-07 1.76E-06 3.26E-06 7.38E-07 2.02E-06 1.14E-06
1.35E-06
res: 9.07E-07 1.16E-06 2.10E-06 2.42E-06 1.54E-06 2.23E-06 4.46E-06
3.23E-06
res: 4.75E-06 6.93E-06 3.16E-05 6.81E-06 2.02E-05 3.42E-05 6.66E-05
8.69E-05
res: 4.68E-05 7.16E-05 1.61E-04 1.38E-04 1.98E-04 2.79E-04 2.93E-04
3.19E-03
ene: -6.50E-01 -6.18E-01 -6.18E-01 -6.18E-01 -6.09E-01 -6.09E-01 -5.82E-01
-5.82E-01
ene: -5.82E-01 -5.62E-01 -5.62E-01 -5.62E-01 -4.96E-01 -4.96E-01 -4.96E-01
-4.88E-01
ene: -4.79E-01 -4.79E-01 -4.75E-01 -4.55E-01 -4.55E-01 -4.55E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.95E-01 -3.95E-01 -3.95E-01 -3.76E-01 -3.76E-01 -3.76E-01
-3.69E-01
ene: -3.69E-01 -3.25E-01 -3.25E-01 -3.25E-01 -3.12E-01 -3.12E-01 -2.99E-01
-2.99E-01
ene: -2.99E-01 -2.88E-01 -2.74E-01 -2.74E-01 -2.74E-01 -2.28E-01 -2.25E-01
-2.25E-01
ene: -2.25E-01 -2.08E-01 -2.08E-01 -2.08E-01 -1.98E-01 -1.95E-01 -1.95E-01
-1.95E-01
ene: -1.89E-01 -1.89E-01 -1.57E-01 -1.57E-01 -1.55E-01 -1.55E-01 -1.55E-01
-1.44E-01
ene: -1.44E-01 -1.44E-01 -1.34E-01 -1.28E-01 -1.28E-01 -1.20E-01 -1.19E-01
-1.19E-01
ene: -1.19E-01 -1.10E-01 -1.10E-01 -1.10E-01 -1.03E-01 -1.03E-01 -1.03E-01
-7.64E-02
ene: -7.64E-02 -7.64E-02 -7.22E-02 -7.22E-02 -7.22E-02 -6.39E-02 -6.39E-02
-6.39E-02
ene: -5.73E-02 -5.73E-02 -5.73E-02 -4.97E-02 -4.22E-02 -4.22E-02 -3.41E-02
-3.41E-02
ene: -3.41E-02 -2.07E-02 -2.07E-02 -2.07E-02 -1.43E-02 -1.43E-02 -1.19E-02
9.53E-03
ene: 9.53E-03 1.06E-02 1.06E-02 1.06E-02 1.12E-02 4.02E-02 4.02E-02
4.02E-02
ene: 8.77E-02 8.77E-02 8.77E-02 9.62E-02 9.62E-02 9.62E-02 1.27E-01
1.27E-01
ene: 1.39E-01 1.39E-01 1.39E-01 1.99E-01 2.01E-01 2.05E-01 2.09E-01
2.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 16
eigenvalues (hartree) for 128 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.5021E-01 -6.1848E-01 -6.1848E-01 -6.1848E-01 -6.0929E-01 -6.0929E-01
-5.8181E-01 -5.8181E-01 -5.8181E-01 -5.6237E-01 -5.6237E-01 -5.6237E-01
-4.9552E-01 -4.9552E-01 -4.9552E-01 -4.8816E-01 -4.7950E-01 -4.7950E-01
-4.7499E-01 -4.5525E-01 -4.5525E-01 -4.5525E-01 -4.2670E-01 -4.2670E-01
-4.2670E-01 -3.9483E-01 -3.9483E-01 -3.9483E-01 -3.7579E-01 -3.7579E-01
-3.7579E-01 -3.6931E-01 -3.6931E-01 -3.2522E-01 -3.2522E-01 -3.2522E-01
-3.1157E-01 -3.1157E-01 -2.9908E-01 -2.9908E-01 -2.9908E-01 -2.8762E-01
-2.7412E-01 -2.7412E-01 -2.7412E-01 -2.2794E-01 -2.2484E-01 -2.2484E-01
-2.2484E-01 -2.0759E-01 -2.0759E-01 -2.0759E-01 -1.9801E-01 -1.9508E-01
-1.9508E-01 -1.9508E-01 -1.8911E-01 -1.8911E-01 -1.5692E-01 -1.5692E-01
-1.5514E-01 -1.5514E-01 -1.5514E-01 -1.4381E-01 -1.4381E-01 -1.4381E-01
-1.3374E-01 -1.2757E-01 -1.2757E-01 -1.2015E-01 -1.1928E-01 -1.1928E-01
-1.1928E-01 -1.1013E-01 -1.1013E-01 -1.1013E-01 -1.0311E-01 -1.0311E-01
-1.0311E-01 -7.6380E-02 -7.6380E-02 -7.6380E-02 -7.2223E-02 -7.2223E-02
-7.2223E-02 -6.3923E-02 -6.3923E-02 -6.3923E-02 -5.7264E-02 -5.7264E-02
-5.7264E-02 -4.9662E-02 -4.2221E-02 -4.2221E-02 -3.4116E-02 -3.4116E-02
-3.4116E-02 -2.0721E-02 -2.0721E-02 -2.0720E-02 -1.4325E-02 -1.4325E-02
-1.1866E-02 9.5321E-03 9.5322E-03 1.0577E-02 1.0577E-02 1.0577E-02
1.1238E-02 4.0211E-02 4.0212E-02 4.0212E-02 8.7711E-02 8.7715E-02
8.7736E-02 9.6165E-02 9.6175E-02 9.6191E-02 1.2718E-01 1.2722E-01
1.3911E-01 1.3915E-01 1.3934E-01 1.9935E-01 2.0050E-01 2.0482E-01
2.0913E-01 2.1002E-01
,Min el dens= 2.2614E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3930E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 2 -353.32091310270 -6.644E-01 3.191E-03 5.882E+01 1.655E-02
8.663E-02
scprqt: <Vxc>= -3.1354844E-01 hartree
findmin : lambda_predict 8.3889E-01 etotal_predict -3.5332535661E+02
scfcge: actual 2-0-1 1.0000E+00 -3.533209131027E+02 1.4706E+01
scfcge: predict 8.3889E-01 not close enough => continue minim.
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 9.50E-06 4.10E-06 4.11E-06 4.20E-06 1.20E-05 1.20E-05 1.69E-06
1.70E-06
res: 1.70E-06 4.47E-06 4.45E-06 4.45E-06 5.91E-06 5.92E-06 5.95E-06
1.28E-06
res: 1.30E-05 1.30E-05 1.82E-05 2.47E-06 2.47E-06 2.47E-06 2.51E-06
2.51E-06
res: 2.51E-06 5.63E-06 5.66E-06 5.67E-06 9.54E-06 9.48E-06 9.62E-06
2.52E-06
res: 2.52E-06 4.16E-06 4.19E-06 4.24E-06 1.51E-05 1.52E-05 1.91E-06
2.44E-06
res: 3.06E-06 4.51E-06 9.63E-07 9.62E-07 9.64E-07 9.23E-07 2.33E-06
2.30E-06
res: 2.33E-06 7.38E-06 7.71E-06 7.20E-06 6.43E-06 4.94E-06 4.94E-06
4.94E-06
res: 1.19E-06 1.19E-06 6.39E-06 6.55E-06 3.94E-06 3.66E-06 3.82E-06
3.22E-06
res: 3.24E-06 3.23E-06 2.88E-07 5.80E-06 5.79E-06 8.87E-06 2.76E-06
2.76E-06
res: 2.81E-06 1.73E-06 1.74E-06 1.74E-06 1.13E-06 1.13E-06 1.13E-06
1.33E-06
res: 1.31E-06 1.32E-06 1.16E-06 1.16E-06 1.16E-06 3.46E-06 3.46E-06
3.47E-06
res: 4.29E-06 4.31E-06 4.28E-06 5.16E-07 3.66E-06 3.67E-06 1.81E-06
1.82E-06
res: 1.83E-06 3.00E-06 3.02E-06 3.10E-06 9.24E-07 9.92E-07 6.70E-06
4.84E-06
res: 4.74E-06 3.95E-06 4.02E-06 4.03E-06 9.35E-07 1.75E-06 1.78E-06
1.90E-06
res: 1.71E-06 1.85E-06 4.10E-06 9.34E-06 1.06E-05 8.33E-06 7.67E-06
1.08E-05
res: 6.58E-06 1.36E-05 3.07E-05 3.76E-05 7.43E-05 7.65E-05 2.80E-04
1.19E-04
ene: -6.53E-01 -6.22E-01 -6.22E-01 -6.22E-01 -6.11E-01 -6.11E-01 -5.86E-01
-5.86E-01
ene: -5.86E-01 -5.67E-01 -5.67E-01 -5.67E-01 -4.99E-01 -4.99E-01 -4.99E-01
-4.93E-01
ene: -4.82E-01 -4.82E-01 -4.76E-01 -4.60E-01 -4.60E-01 -4.60E-01 -4.31E-01
-4.31E-01
ene: -4.31E-01 -3.98E-01 -3.98E-01 -3.98E-01 -3.79E-01 -3.79E-01 -3.79E-01
-3.74E-01
ene: -3.74E-01 -3.28E-01 -3.28E-01 -3.28E-01 -3.13E-01 -3.13E-01 -3.04E-01
-3.04E-01
ene: -3.04E-01 -2.91E-01 -2.78E-01 -2.78E-01 -2.78E-01 -2.32E-01 -2.28E-01
-2.28E-01
ene: -2.28E-01 -2.11E-01 -2.11E-01 -2.11E-01 -1.99E-01 -1.99E-01 -1.99E-01
-1.98E-01
ene: -1.94E-01 -1.94E-01 -1.59E-01 -1.59E-01 -1.59E-01 -1.57E-01 -1.57E-01
-1.48E-01
ene: -1.48E-01 -1.48E-01 -1.37E-01 -1.31E-01 -1.31E-01 -1.22E-01 -1.21E-01
-1.21E-01
ene: -1.21E-01 -1.15E-01 -1.15E-01 -1.15E-01 -1.07E-01 -1.07E-01 -1.07E-01
-8.09E-02
ene: -8.09E-02 -8.09E-02 -7.46E-02 -7.46E-02 -7.46E-02 -6.55E-02 -6.55E-02
-6.55E-02
ene: -6.12E-02 -6.12E-02 -6.12E-02 -5.50E-02 -4.67E-02 -4.67E-02 -3.86E-02
-3.86E-02
ene: -3.86E-02 -2.54E-02 -2.54E-02 -2.54E-02 -1.87E-02 -1.87E-02 -1.20E-02
8.13E-03
ene: 8.13E-03 8.59E-03 9.23E-03 9.23E-03 9.23E-03 3.78E-02 3.78E-02
3.78E-02
ene: 8.53E-02 8.53E-02 8.53E-02 9.52E-02 9.52E-02 9.52E-02 1.24E-01
1.24E-01
ene: 1.38E-01 1.38E-01 1.38E-01 1.98E-01 1.99E-01 2.02E-01 2.04E-01
2.07E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.5339E-01 -6.2244E-01 -6.2244E-01 -6.2244E-01 -6.1145E-01 -6.1145E-01
-5.8638E-01 -5.8638E-01 -5.8638E-01 -5.6652E-01 -5.6652E-01 -5.6652E-01
-4.9857E-01 -4.9857E-01 -4.9857E-01 -4.9291E-01 -4.8242E-01 -4.8242E-01
-4.7586E-01 -4.5958E-01 -4.5958E-01 -4.5958E-01 -4.3086E-01 -4.3086E-01
-4.3086E-01 -3.9840E-01 -3.9840E-01 -3.9840E-01 -3.7913E-01 -3.7913E-01
-3.7913E-01 -3.7405E-01 -3.7405E-01 -3.2849E-01 -3.2849E-01 -3.2849E-01
-3.1324E-01 -3.1324E-01 -3.0364E-01 -3.0364E-01 -3.0364E-01 -2.9093E-01
-2.7827E-01 -2.7827E-01 -2.7827E-01 -2.3241E-01 -2.2841E-01 -2.2841E-01
-2.2841E-01 -2.1094E-01 -2.1094E-01 -2.1094E-01 -1.9854E-01 -1.9854E-01
-1.9854E-01 -1.9837E-01 -1.9378E-01 -1.9378E-01 -1.5882E-01 -1.5882E-01
-1.5882E-01 -1.5659E-01 -1.5659E-01 -1.4792E-01 -1.4792E-01 -1.4792E-01
-1.3723E-01 -1.3114E-01 -1.3114E-01 -1.2221E-01 -1.2125E-01 -1.2125E-01
-1.2125E-01 -1.1476E-01 -1.1476E-01 -1.1476E-01 -1.0737E-01 -1.0737E-01
-1.0737E-01 -8.0918E-02 -8.0918E-02 -8.0918E-02 -7.4635E-02 -7.4635E-02
-7.4635E-02 -6.5529E-02 -6.5529E-02 -6.5529E-02 -6.1186E-02 -6.1186E-02
-6.1186E-02 -5.4999E-02 -4.6673E-02 -4.6673E-02 -3.8638E-02 -3.8638E-02
-3.8638E-02 -2.5402E-02 -2.5402E-02 -2.5402E-02 -1.8701E-02 -1.8701E-02
-1.1959E-02 8.1312E-03 8.1313E-03 8.5926E-03 9.2281E-03 9.2281E-03
9.2281E-03 3.7802E-02 3.7802E-02 3.7802E-02 8.5285E-02 8.5286E-02
8.5287E-02 9.5234E-02 9.5234E-02 9.5235E-02 1.2409E-01 1.2410E-01
1.3780E-01 1.3781E-01 1.3784E-01 1.9796E-01 1.9915E-01 2.0216E-01
2.0424E-01 2.0705E-01
,Min el dens= 2.3071E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.4091E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 3 -353.32359098978 -2.678E-03 2.796E-04 5.389E+01 2.775E-03
8.499E-02
scprqt: <Vxc>= -3.1303548E-01 hartree
findmin : lambda_predict 8.8350E-01 etotal_predict -3.5332397159E+02
scfcge: actual 3-0-2 8.3889E-01 -3.533235909898E+02 1.3472E+01
scfcge: predict 8.8350E-01 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 3-1-0 0.0000E+00 -3.533235909898E+02 1.3472E+01
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 6.97E-05 6.03E-05 6.03E-05 6.03E-05 6.62E-05 6.60E-05 4.11E-05
4.10E-05
res: 4.10E-05 5.50E-05 5.50E-05 5.50E-05 7.22E-05 7.22E-05 7.22E-05
2.30E-05
res: 7.62E-05 7.62E-05 9.73E-05 5.11E-05 5.11E-05 5.11E-05 3.92E-05
3.92E-05
res: 3.92E-05 5.60E-05 5.57E-05 5.75E-05 8.04E-05 7.99E-05 8.08E-05
3.52E-05
res: 3.52E-05 5.51E-05 5.51E-05 5.52E-05 8.86E-05 8.84E-05 4.99E-05
4.84E-05
res: 4.89E-05 5.36E-05 3.15E-05 3.14E-05 3.15E-05 9.66E-06 4.68E-05
4.68E-05
res: 4.68E-05 6.30E-05 6.29E-05 6.30E-05 6.01E-05 6.06E-05 6.07E-05
7.55E-05
res: 3.45E-05 3.45E-05 4.22E-05 4.20E-05 4.24E-05 5.93E-05 6.05E-05
2.60E-05
res: 2.54E-05 2.65E-05 2.44E-05 7.21E-05 7.18E-05 6.95E-05 4.77E-05
4.64E-05
res: 4.84E-05 3.31E-05 3.32E-05 3.31E-05 4.57E-05 4.57E-05 4.57E-05
2.97E-05
res: 2.96E-05 2.95E-05 2.63E-05 2.58E-05 2.43E-05 4.45E-05 4.44E-05
4.47E-05
res: 6.53E-05 6.53E-05 6.53E-05 6.83E-06 4.09E-05 4.09E-05 3.92E-05
3.93E-05
res: 3.93E-05 4.21E-05 4.22E-05 4.20E-05 4.40E-05 4.40E-05 7.57E-05
5.87E-05
res: 5.96E-05 2.69E-06 4.70E-05 4.68E-05 4.70E-05 1.04E-05 1.07E-05
1.05E-05
res: 1.49E-05 1.49E-05 1.59E-05 7.58E-05 7.66E-05 7.73E-05 7.68E-06
8.21E-06
res: 6.28E-05 6.74E-05 6.34E-05 6.50E-05 9.11E-05 9.74E-05 7.80E-05
4.04E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.94E-01 -5.94E-01 -5.77E-01
-5.77E-01
ene: -5.77E-01 -5.54E-01 -5.54E-01 -5.54E-01 -4.85E-01 -4.85E-01 -4.85E-01
-4.85E-01
ene: -4.70E-01 -4.70E-01 -4.57E-01 -4.48E-01 -4.48E-01 -4.48E-01 -4.20E-01
-4.20E-01
ene: -4.20E-01 -3.85E-01 -3.85E-01 -3.85E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.63E-01
ene: -3.63E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.97E-01 -2.97E-01 -2.90E-01
-2.90E-01
ene: -2.90E-01 -2.78E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.25E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.97E-01 -1.97E-01 -1.97E-01 -1.90E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.82E-01 -1.82E-01 -1.45E-01 -1.45E-01 -1.45E-01 -1.44E-01 -1.44E-01
-1.39E-01
ene: -1.39E-01 -1.39E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.03E-01 -1.02E-01 -1.02E-01 -1.02E-01 -9.25E-02 -9.25E-02 -9.25E-02
-7.20E-02
ene: -7.20E-02 -7.20E-02 -6.74E-02 -6.74E-02 -6.74E-02 -5.93E-02 -5.93E-02
-5.93E-02
ene: -4.52E-02 -4.52E-02 -4.52E-02 -4.36E-02 -3.45E-02 -3.45E-02 -2.44E-02
-2.44E-02
ene: -2.44E-02 -1.20E-02 -1.20E-02 -1.20E-02 -7.94E-04 -7.94E-04 5.46E-04
1.23E-02
ene: 1.35E-02 1.35E-02 1.75E-02 1.75E-02 1.75E-02 4.25E-02 4.25E-02
4.25E-02
ene: 9.26E-02 9.26E-02 9.26E-02 1.06E-01 1.06E-01 1.06E-01 1.30E-01
1.30E-01
ene: 1.46E-01 1.46E-01 1.46E-01 2.07E-01 2.08E-01 2.12E-01 2.13E-01
2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 32
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4072E-01 -6.1128E-01 -6.1128E-01 -6.1128E-01 -5.9444E-01 -5.9444E-01
-5.7670E-01 -5.7670E-01 -5.7670E-01 -5.5378E-01 -5.5378E-01 -5.5378E-01
-4.8547E-01 -4.8547E-01 -4.8547E-01 -4.8538E-01 -4.6992E-01 -4.6992E-01
-4.5703E-01 -4.4820E-01 -4.4820E-01 -4.4820E-01 -4.2040E-01 -4.2040E-01
-4.2040E-01 -3.8471E-01 -3.8471E-01 -3.8471E-01 -3.6526E-01 -3.6526E-01
-3.6526E-01 -3.6333E-01 -3.6333E-01 -3.1644E-01 -3.1644E-01 -3.1644E-01
-2.9712E-01 -2.9712E-01 -2.8991E-01 -2.8991E-01 -2.8991E-01 -2.7848E-01
-2.6805E-01 -2.6805E-01 -2.6805E-01 -2.2510E-01 -2.1289E-01 -2.1289E-01
-2.1289E-01 -1.9711E-01 -1.9711E-01 -1.9711E-01 -1.8992E-01 -1.8365E-01
-1.8365E-01 -1.8365E-01 -1.8170E-01 -1.8170E-01 -1.4477E-01 -1.4477E-01
-1.4477E-01 -1.4363E-01 -1.4363E-01 -1.3891E-01 -1.3891E-01 -1.3891E-01
-1.1766E-01 -1.1592E-01 -1.1592E-01 -1.1592E-01 -1.1521E-01 -1.1521E-01
-1.0307E-01 -1.0230E-01 -1.0230E-01 -1.0230E-01 -9.2524E-02 -9.2524E-02
-9.2524E-02 -7.1998E-02 -7.1998E-02 -7.1998E-02 -6.7392E-02 -6.7392E-02
-6.7392E-02 -5.9311E-02 -5.9311E-02 -5.9311E-02 -4.5192E-02 -4.5192E-02
-4.5192E-02 -4.3593E-02 -3.4494E-02 -3.4494E-02 -2.4448E-02 -2.4448E-02
-2.4448E-02 -1.2013E-02 -1.2013E-02 -1.2013E-02 -7.9411E-04 -7.9410E-04
5.4554E-04 1.2326E-02 1.3472E-02 1.3472E-02 1.7503E-02 1.7503E-02
1.7503E-02 4.2481E-02 4.2482E-02 4.2482E-02 9.2610E-02 9.2611E-02
9.2611E-02 1.0646E-01 1.0646E-01 1.0646E-01 1.2974E-01 1.2975E-01
1.4600E-01 1.4600E-01 1.4602E-01 2.0712E-01 2.0823E-01 2.1177E-01
2.1276E-01 2.1415E-01
,Min el dens= 2.1700E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3462E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 4 -353.34294991162 -1.936E-02 9.745E-05 2.549E+01 6.798E-03
9.178E-02
scprqt: <Vxc>= -3.1457447E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 4-1-off 1.0000E+00 -3.533429499116E+02 6.3721E+00, end=2
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.84E-05 1.09E-05 1.09E-05 1.09E-05 2.46E-05 2.47E-05 5.67E-06
5.67E-06
res: 5.67E-06 1.14E-05 1.14E-05 1.14E-05 1.68E-05 1.68E-05 1.68E-05
2.80E-06
res: 3.00E-05 3.00E-05 4.03E-05 7.48E-06 7.48E-06 7.48E-06 6.80E-06
6.80E-06
res: 6.80E-06 1.26E-05 1.24E-05 1.27E-05 2.26E-05 2.26E-05 2.22E-05
5.72E-06
res: 5.72E-06 1.56E-05 1.52E-05 1.48E-05 3.63E-05 3.66E-05 7.99E-06
7.59E-06
res: 7.33E-06 1.27E-05 4.00E-06 4.00E-06 4.00E-06 2.01E-06 8.07E-06
8.05E-06
res: 8.04E-06 1.73E-05 1.79E-05 1.67E-05 1.83E-05 1.35E-05 1.35E-05
1.35E-05
res: 4.84E-06 4.84E-06 1.29E-05 1.27E-05 1.24E-05 1.82E-05 1.75E-05
7.75E-06
res: 7.63E-06 7.51E-06 2.59E-06 8.28E-06 7.96E-06 7.62E-06 1.84E-05
1.84E-05
res: 2.33E-05 6.24E-06 6.23E-06 6.23E-06 6.06E-06 6.06E-06 6.06E-06
1.96E-06
res: 1.86E-06 1.80E-06 5.28E-06 5.22E-06 5.18E-06 8.38E-06 8.32E-06
8.26E-06
res: 1.36E-05 1.36E-05 1.35E-05 5.36E-07 1.23E-05 1.23E-05 7.03E-06
7.03E-06
res: 7.03E-06 1.30E-05 1.30E-05 1.30E-05 5.74E-06 5.74E-06 1.75E-05
8.41E-07
res: 1.41E-05 1.39E-05 1.07E-05 1.06E-05 1.05E-05 1.59E-06 1.43E-06
1.34E-06
res: 2.91E-06 2.82E-06 2.77E-06 1.94E-05 1.78E-05 1.70E-05 1.93E-06
2.01E-06
res: 1.37E-05 1.36E-05 1.41E-05 4.14E-05 8.75E-05 2.59E-05 1.02E-04
3.84E-05
ene: -6.41E-01 -6.10E-01 -6.10E-01 -6.10E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.53E-01 -5.53E-01 -5.53E-01 -4.86E-01 -4.86E-01 -4.86E-01
-4.83E-01
ene: -4.71E-01 -4.71E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.19E-01
-4.19E-01
ene: -4.19E-01 -3.85E-01 -3.85E-01 -3.85E-01 -3.66E-01 -3.66E-01 -3.66E-01
-3.62E-01
ene: -3.62E-01 -3.17E-01 -3.17E-01 -3.17E-01 -3.00E-01 -3.00E-01 -2.89E-01
-2.89E-01
ene: -2.89E-01 -2.79E-01 -2.67E-01 -2.67E-01 -2.67E-01 -2.23E-01 -2.14E-01
-2.14E-01
ene: -2.14E-01 -1.97E-01 -1.97E-01 -1.97E-01 -1.92E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.80E-01 -1.80E-01 -1.47E-01 -1.47E-01 -1.45E-01 -1.45E-01 -1.45E-01
-1.38E-01
ene: -1.38E-01 -1.38E-01 -1.19E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.16E-01
-1.16E-01
ene: -1.06E-01 -1.01E-01 -1.01E-01 -1.01E-01 -9.22E-02 -9.22E-02 -9.22E-02
-7.09E-02
ene: -7.09E-02 -7.09E-02 -6.65E-02 -6.65E-02 -6.65E-02 -5.96E-02 -5.96E-02
-5.96E-02
ene: -4.53E-02 -4.53E-02 -4.53E-02 -4.15E-02 -3.36E-02 -3.36E-02 -2.39E-02
-2.39E-02
ene: -2.39E-02 -1.14E-02 -1.14E-02 -1.14E-02 -3.03E-03 -1.21E-03 -1.21E-03
1.30E-02
ene: 1.30E-02 1.36E-02 1.64E-02 1.64E-02 1.64E-02 4.33E-02 4.33E-02
4.33E-02
ene: 9.28E-02 9.28E-02 9.28E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.06E-01 2.09E-01 2.11E-01
2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 40
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4086E-01 -6.1035E-01 -6.1035E-01 -6.1035E-01 -5.9658E-01 -5.9658E-01
-5.7488E-01 -5.7488E-01 -5.7488E-01 -5.5302E-01 -5.5302E-01 -5.5302E-01
-4.8606E-01 -4.8606E-01 -4.8606E-01 -4.8290E-01 -4.7058E-01 -4.7058E-01
-4.6130E-01 -4.4694E-01 -4.4694E-01 -4.4694E-01 -4.1927E-01 -4.1927E-01
-4.1927E-01 -3.8485E-01 -3.8485E-01 -3.8485E-01 -3.6559E-01 -3.6559E-01
-3.6559E-01 -3.6158E-01 -3.6158E-01 -3.1673E-01 -3.1673E-01 -3.1673E-01
-2.9983E-01 -2.9983E-01 -2.8903E-01 -2.8903E-01 -2.8903E-01 -2.7851E-01
-2.6681E-01 -2.6681E-01 -2.6681E-01 -2.2291E-01 -2.1355E-01 -2.1355E-01
-2.1355E-01 -1.9730E-01 -1.9730E-01 -1.9730E-01 -1.9198E-01 -1.8411E-01
-1.8411E-01 -1.8411E-01 -1.8037E-01 -1.8037E-01 -1.4745E-01 -1.4745E-01
-1.4525E-01 -1.4525E-01 -1.4525E-01 -1.3755E-01 -1.3755E-01 -1.3755E-01
-1.1929E-01 -1.1590E-01 -1.1590E-01 -1.1567E-01 -1.1567E-01 -1.1567E-01
-1.0628E-01 -1.0106E-01 -1.0106E-01 -1.0106E-01 -9.2225E-02 -9.2225E-02
-9.2225E-02 -7.0876E-02 -7.0876E-02 -7.0876E-02 -6.6549E-02 -6.6549E-02
-6.6549E-02 -5.9633E-02 -5.9633E-02 -5.9633E-02 -4.5341E-02 -4.5341E-02
-4.5341E-02 -4.1458E-02 -3.3631E-02 -3.3631E-02 -2.3915E-02 -2.3915E-02
-2.3915E-02 -1.1372E-02 -1.1372E-02 -1.1371E-02 -3.0284E-03 -1.2055E-03
-1.2055E-03 1.2977E-02 1.2977E-02 1.3554E-02 1.6352E-02 1.6352E-02
1.6352E-02 4.3257E-02 4.3257E-02 4.3257E-02 9.2794E-02 9.2794E-02
9.2794E-02 1.0429E-01 1.0429E-01 1.0429E-01 1.3090E-01 1.3090E-01
1.4473E-01 1.4473E-01 1.4473E-01 2.0506E-01 2.0600E-01 2.0939E-01
2.1116E-01 2.1415E-01
,Min el dens= 2.1671E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3443E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 5 -353.35350047981 -1.055E-02 1.025E-04 1.044E+01 2.191E-03
9.205E-02
scprqt: <Vxc>= -3.1470272E-01 hartree
findmin : lambda_predict 7.5920E-01 etotal_predict -3.5335350135E+02
scfcge: actual 5-1-1 7.6331E-01 -3.533535004798E+02 2.6104E+00
scfcge: predict 7.5920E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 5-2-0 0.0000E+00 -3.533535004798E+02 2.6104E+00
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 4.98E-06 5.39E-06 5.39E-06 5.40E-06 4.05E-06 4.04E-06 5.09E-06
5.09E-06
res: 5.09E-06 4.62E-06 4.61E-06 4.59E-06 4.52E-06 4.53E-06 4.53E-06
3.90E-06
res: 3.63E-06 3.64E-06 2.34E-06 3.66E-06 3.67E-06 3.66E-06 3.87E-06
3.85E-06
res: 3.85E-06 3.24E-06 3.12E-06 3.19E-06 3.63E-06 3.63E-06 3.63E-06
3.30E-06
res: 3.30E-06 1.82E-06 1.15E-06 1.57E-06 2.03E-06 1.95E-06 2.60E-06
1.27E-06
res: 1.65E-06 7.83E-07 1.05E-06 1.05E-06 1.04E-06 4.18E-07 5.51E-07
5.50E-07
res: 5.50E-07 5.95E-07 5.46E-07 5.80E-07 5.55E-06 1.22E-06 1.19E-06
1.21E-06
res: 6.02E-07 6.02E-07 4.29E-06 4.27E-06 5.90E-07 5.81E-07 5.55E-07
1.89E-06
res: 1.87E-06 1.85E-06 2.90E-07 1.12E-06 1.12E-06 4.38E-06 4.37E-06
4.36E-06
res: 4.29E-07 3.24E-07 3.24E-07 3.24E-07 8.17E-07 8.05E-07 8.06E-07
4.60E-06
res: 4.50E-06 4.53E-06 1.32E-06 1.26E-06 1.26E-06 4.81E-06 4.81E-06
4.80E-06
res: 7.57E-07 7.58E-07 7.59E-07 2.47E-07 8.11E-07 8.11E-07 5.30E-07
5.39E-07
res: 5.26E-07 7.91E-07 7.87E-07 7.81E-07 3.41E-06 4.59E-07 4.59E-07
4.15E-06
res: 4.13E-06 4.01E-06 4.60E-06 4.60E-06 4.60E-06 3.63E-06 3.67E-06
3.68E-06
res: 3.96E-06 4.00E-06 3.99E-06 3.50E-06 3.57E-06 4.24E-06 3.47E-06
3.47E-06
res: 5.43E-06 5.47E-06 5.39E-06 1.30E-05 4.00E-05 6.56E-06 4.85E-05
3.44E-05
ene: -6.43E-01 -6.12E-01 -6.12E-01 -6.12E-01 -5.99E-01 -5.99E-01 -5.76E-01
-5.76E-01
ene: -5.76E-01 -5.55E-01 -5.55E-01 -5.55E-01 -4.87E-01 -4.87E-01 -4.87E-01
-4.84E-01
ene: -4.71E-01 -4.71E-01 -4.62E-01 -4.48E-01 -4.48E-01 -4.48E-01 -4.20E-01
-4.20E-01
ene: -4.20E-01 -3.86E-01 -3.86E-01 -3.86E-01 -3.66E-01 -3.66E-01 -3.66E-01
-3.62E-01
ene: -3.62E-01 -3.17E-01 -3.17E-01 -3.17E-01 -3.01E-01 -3.01E-01 -2.90E-01
-2.90E-01
ene: -2.90E-01 -2.80E-01 -2.67E-01 -2.67E-01 -2.67E-01 -2.23E-01 -2.14E-01
-2.14E-01
ene: -2.14E-01 -1.98E-01 -1.98E-01 -1.98E-01 -1.94E-01 -1.85E-01 -1.85E-01
-1.85E-01
ene: -1.81E-01 -1.81E-01 -1.50E-01 -1.50E-01 -1.46E-01 -1.46E-01 -1.46E-01
-1.37E-01
ene: -1.37E-01 -1.37E-01 -1.20E-01 -1.17E-01 -1.17E-01 -1.17E-01 -1.16E-01
-1.16E-01
ene: -1.07E-01 -1.01E-01 -1.01E-01 -1.01E-01 -9.25E-02 -9.25E-02 -9.25E-02
-7.16E-02
ene: -7.16E-02 -7.16E-02 -6.68E-02 -6.68E-02 -6.68E-02 -6.09E-02 -6.09E-02
-6.09E-02
ene: -4.58E-02 -4.58E-02 -4.58E-02 -4.17E-02 -3.34E-02 -3.34E-02 -2.42E-02
-2.42E-02
ene: -2.42E-02 -1.11E-02 -1.11E-02 -1.11E-02 -4.59E-03 -1.66E-03 -1.66E-03
1.24E-02
ene: 1.24E-02 1.27E-02 1.49E-02 1.49E-02 1.49E-02 4.25E-02 4.25E-02
4.25E-02
ene: 9.13E-02 9.13E-02 9.13E-02 1.03E-01 1.03E-01 1.03E-01 1.30E-01
1.30E-01
ene: 1.44E-01 1.44E-01 1.44E-01 2.04E-01 2.05E-01 2.09E-01 2.10E-01
2.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4271E-01 -6.1218E-01 -6.1218E-01 -6.1218E-01 -5.9854E-01 -5.9854E-01
-5.7644E-01 -5.7644E-01 -5.7644E-01 -5.5485E-01 -5.5485E-01 -5.5485E-01
-4.8722E-01 -4.8722E-01 -4.8722E-01 -4.8381E-01 -4.7134E-01 -4.7134E-01
-4.6234E-01 -4.4826E-01 -4.4826E-01 -4.4826E-01 -4.1999E-01 -4.1999E-01
-4.1999E-01 -3.8584E-01 -3.8584E-01 -3.8584E-01 -3.6633E-01 -3.6633E-01
-3.6633E-01 -3.6231E-01 -3.6231E-01 -3.1747E-01 -3.1747E-01 -3.1747E-01
-3.0053E-01 -3.0053E-01 -2.8977E-01 -2.8977E-01 -2.8977E-01 -2.7985E-01
-2.6709E-01 -2.6709E-01 -2.6709E-01 -2.2254E-01 -2.1447E-01 -2.1447E-01
-2.1447E-01 -1.9761E-01 -1.9761E-01 -1.9761E-01 -1.9383E-01 -1.8504E-01
-1.8504E-01 -1.8504E-01 -1.8062E-01 -1.8062E-01 -1.4972E-01 -1.4972E-01
-1.4571E-01 -1.4571E-01 -1.4571E-01 -1.3736E-01 -1.3736E-01 -1.3736E-01
-1.2029E-01 -1.1684E-01 -1.1684E-01 -1.1684E-01 -1.1641E-01 -1.1641E-01
-1.0693E-01 -1.0128E-01 -1.0128E-01 -1.0128E-01 -9.2546E-02 -9.2546E-02
-9.2546E-02 -7.1606E-02 -7.1606E-02 -7.1606E-02 -6.6834E-02 -6.6834E-02
-6.6834E-02 -6.0906E-02 -6.0906E-02 -6.0906E-02 -4.5805E-02 -4.5805E-02
-4.5805E-02 -4.1749E-02 -3.3371E-02 -3.3371E-02 -2.4196E-02 -2.4196E-02
-2.4196E-02 -1.1100E-02 -1.1100E-02 -1.1100E-02 -4.5881E-03 -1.6603E-03
-1.6603E-03 1.2364E-02 1.2364E-02 1.2655E-02 1.4940E-02 1.4940E-02
1.4940E-02 4.2452E-02 4.2452E-02 4.2452E-02 9.1318E-02 9.1318E-02
9.1318E-02 1.0297E-01 1.0297E-01 1.0297E-01 1.2981E-01 1.2981E-01
1.4381E-01 1.4381E-01 1.4381E-01 2.0427E-01 2.0504E-01 2.0875E-01
2.1018E-01 2.1315E-01
,Min el dens= 2.2069E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3405E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 6 -353.35605354200 -2.553E-03 4.850E-05 1.845E+00 1.154E-03
9.209E-02
scprqt: <Vxc>= -3.1451120E-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 8.7367E-01 -3.533560535420E+02 4.6131E-01, end=4
scfcge:
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 4.98E-07 4.57E-07 4.65E-07 4.62E-07 5.34E-07 5.46E-07 4.61E-07
4.62E-07
res: 4.66E-07 5.48E-07 5.51E-07 5.50E-07 5.11E-07 5.10E-07 5.11E-07
4.94E-07
res: 5.84E-07 5.84E-07 5.76E-07 5.14E-07 5.14E-07 5.14E-07 5.33E-07
5.33E-07
res: 5.32E-07 5.30E-07 5.22E-07 5.07E-07 7.06E-07 7.06E-07 7.06E-07
6.00E-07
res: 6.00E-07 2.89E-07 2.43E-07 2.55E-07 3.97E-07 3.63E-07 2.44E-07
3.59E-07
res: 6.18E-07 9.38E-08 1.84E-07 1.83E-07 1.86E-07 5.72E-08 2.39E-07
2.38E-07
res: 2.38E-07 2.49E-07 2.30E-07 2.17E-07 5.51E-07 3.04E-07 2.98E-07
2.85E-07
res: 1.69E-07 1.69E-07 5.93E-07 5.88E-07 1.24E-07 1.24E-07 1.22E-07
1.67E-07
res: 1.66E-07 1.64E-07 1.00E-07 5.38E-07 5.36E-07 5.32E-07 1.69E-07
1.64E-07
res: 1.38E-07 1.52E-07 1.51E-07 1.50E-07 1.87E-07 1.87E-07 1.87E-07
3.86E-07
res: 3.82E-07 3.81E-07 2.30E-07 2.18E-07 2.12E-07 5.41E-07 5.40E-07
5.39E-07
res: 1.80E-07 1.80E-07 1.80E-07 2.88E-08 1.32E-07 1.32E-07 1.41E-07
1.41E-07
res: 1.40E-07 1.30E-07 1.29E-07 1.27E-07 6.93E-07 1.68E-07 1.68E-07
7.09E-07
res: 7.01E-07 4.48E-07 5.24E-07 5.25E-07 5.27E-07 5.89E-07 5.85E-07
5.82E-07
res: 4.39E-07 4.38E-07 4.38E-07 6.06E-07 6.06E-07 6.03E-07 5.28E-07
5.30E-07
res: 6.15E-07 6.08E-07 6.48E-07 1.42E-05 4.79E-05 3.40E-06 6.24E-05
4.40E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.53E-01 -5.53E-01 -5.53E-01 -4.85E-01 -4.85E-01 -4.85E-01
-4.82E-01
ene: -4.70E-01 -4.70E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.18E-01
-4.18E-01
ene: -4.18E-01 -3.84E-01 -3.84E-01 -3.84E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.61E-01
ene: -3.61E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.99E-01 -2.99E-01 -2.88E-01
-2.88E-01
ene: -2.88E-01 -2.79E-01 -2.66E-01 -2.66E-01 -2.66E-01 -2.21E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.93E-01 -1.83E-01 -1.83E-01
-1.83E-01
ene: -1.79E-01 -1.79E-01 -1.49E-01 -1.49E-01 -1.44E-01 -1.44E-01 -1.44E-01
-1.36E-01
ene: -1.36E-01 -1.36E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.05E-01 -9.97E-02 -9.97E-02 -9.97E-02 -9.08E-02 -9.08E-02 -9.08E-02
-7.07E-02
ene: -7.07E-02 -7.07E-02 -6.53E-02 -6.53E-02 -6.53E-02 -6.00E-02 -6.00E-02
-6.00E-02
ene: -4.41E-02 -4.41E-02 -4.41E-02 -4.02E-02 -3.18E-02 -3.18E-02 -2.25E-02
-2.25E-02
ene: -2.25E-02 -9.41E-03 -9.41E-03 -9.41E-03 -3.35E-03 3.39E-04 3.39E-04
1.32E-02
ene: 1.32E-02 1.36E-02 1.61E-02 1.61E-02 1.61E-02 4.34E-02 4.34E-02
4.34E-02
ene: 9.25E-02 9.25E-02 9.25E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.06E-01 2.09E-01 2.11E-01
2.14E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 56
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4106E-01 -6.1055E-01 -6.1055E-01 -6.1055E-01 -5.9680E-01 -5.9680E-01
-5.7494E-01 -5.7494E-01 -5.7494E-01 -5.5331E-01 -5.5331E-01 -5.5331E-01
-4.8549E-01 -4.8549E-01 -4.8549E-01 -4.8234E-01 -4.6987E-01 -4.6987E-01
-4.6060E-01 -4.4668E-01 -4.4668E-01 -4.4668E-01 -4.1840E-01 -4.1840E-01
-4.1840E-01 -3.8431E-01 -3.8431E-01 -3.8431E-01 -3.6465E-01 -3.6465E-01
-3.6465E-01 -3.6071E-01 -3.6071E-01 -3.1598E-01 -3.1598E-01 -3.1598E-01
-2.9896E-01 -2.9896E-01 -2.8812E-01 -2.8812E-01 -2.8812E-01 -2.7856E-01
-2.6564E-01 -2.6564E-01 -2.6564E-01 -2.2131E-01 -2.1274E-01 -2.1274E-01
-2.1274E-01 -1.9606E-01 -1.9606E-01 -1.9606E-01 -1.9282E-01 -1.8349E-01
-1.8349E-01 -1.8349E-01 -1.7904E-01 -1.7904E-01 -1.4851E-01 -1.4851E-01
-1.4411E-01 -1.4411E-01 -1.4411E-01 -1.3606E-01 -1.3606E-01 -1.3606E-01
-1.1824E-01 -1.1584E-01 -1.1584E-01 -1.1584E-01 -1.1477E-01 -1.1477E-01
-1.0517E-01 -9.9704E-02 -9.9704E-02 -9.9704E-02 -9.0802E-02 -9.0802E-02
-9.0802E-02 -7.0656E-02 -7.0656E-02 -7.0656E-02 -6.5299E-02 -6.5299E-02
-6.5299E-02 -6.0000E-02 -6.0000E-02 -6.0000E-02 -4.4081E-02 -4.4081E-02
-4.4081E-02 -4.0225E-02 -3.1825E-02 -3.1825E-02 -2.2481E-02 -2.2481E-02
-2.2481E-02 -9.4124E-03 -9.4124E-03 -9.4124E-03 -3.3518E-03 3.3878E-04
3.3878E-04 1.3184E-02 1.3184E-02 1.3621E-02 1.6064E-02 1.6064E-02
1.6064E-02 4.3382E-02 4.3382E-02 4.3382E-02 9.2451E-02 9.2451E-02
9.2451E-02 1.0408E-01 1.0408E-01 1.0408E-01 1.3088E-01 1.3088E-01
1.4479E-01 1.4479E-01 1.4479E-01 2.0501E-01 2.0563E-01 2.0950E-01
2.1074E-01 2.1387E-01
,Min el dens= 2.1922E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3329E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 7 -353.35667961733 -6.261E-04 6.243E-05 2.280E-01 9.285E-04
9.295E-02
scprqt: <Vxc>= -3.1469305E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 7-3-off 8.7367E-01 -3.533566796173E+02 5.7003E-02, end=2
ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.95E-08 3.24E-08 3.18E-08 3.28E-08 2.27E-08 2.33E-08 3.02E-08
3.02E-08
res: 3.02E-08 2.66E-08 2.78E-08 2.82E-08 1.30E-08 1.30E-08 1.29E-08
6.76E-09
res: 1.90E-08 1.88E-08 6.72E-09 1.64E-08 1.64E-08 1.64E-08 1.08E-08
1.08E-08
res: 1.08E-08 2.12E-08 2.12E-08 2.12E-08 8.60E-09 8.60E-09 8.58E-09
8.63E-09
res: 8.64E-09 1.10E-08 1.08E-08 1.04E-08 2.51E-08 2.51E-08 6.95E-09
7.21E-09
res: 6.96E-09 2.24E-08 1.49E-08 1.49E-08 1.49E-08 6.38E-09 2.86E-09
2.86E-09
res: 2.87E-09 1.11E-08 1.09E-08 1.09E-08 1.49E-08 2.41E-08 2.41E-08
2.42E-08
res: 6.83E-09 6.84E-09 9.96E-09 9.98E-09 7.39E-09 7.40E-09 7.41E-09
1.95E-08
res: 1.94E-08 1.90E-08 3.88E-09 1.48E-08 1.47E-08 1.46E-08 1.75E-08
1.74E-08
res: 6.88E-09 6.45E-09 6.45E-09 6.45E-09 1.52E-08 1.50E-08 1.50E-08
1.65E-08
res: 1.55E-08 1.55E-08 9.21E-09 8.95E-09 9.03E-09 1.45E-08 1.45E-08
1.45E-08
res: 9.67E-09 9.67E-09 9.68E-09 1.07E-08 8.54E-09 8.60E-09 8.80E-09
8.76E-09
res: 8.77E-09 7.85E-09 7.86E-09 7.93E-09 1.31E-08 4.07E-09 4.08E-09
1.05E-08
res: 1.05E-08 5.62E-09 1.66E-08 1.72E-08 1.78E-08 5.68E-09 5.33E-09
5.28E-09
res: 1.06E-08 1.04E-08 1.02E-08 1.75E-08 2.22E-08 2.45E-08 9.50E-09
1.09E-08
res: 1.52E-08 1.53E-08 4.00E-08 7.04E-06 2.33E-05 2.76E-06 3.31E-05
4.32E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.54E-01 -5.54E-01 -5.54E-01 -4.86E-01 -4.86E-01 -4.86E-01
-4.82E-01
ene: -4.70E-01 -4.70E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.18E-01
-4.18E-01
ene: -4.18E-01 -3.84E-01 -3.84E-01 -3.84E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.61E-01
ene: -3.61E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.99E-01 -2.99E-01 -2.88E-01
-2.88E-01
ene: -2.88E-01 -2.79E-01 -2.66E-01 -2.66E-01 -2.66E-01 -2.21E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.93E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.79E-01 -1.79E-01 -1.49E-01 -1.49E-01 -1.44E-01 -1.44E-01 -1.44E-01
-1.36E-01
ene: -1.36E-01 -1.36E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.05E-01 -9.98E-02 -9.98E-02 -9.98E-02 -9.08E-02 -9.08E-02 -9.08E-02
-7.08E-02
ene: -7.08E-02 -7.08E-02 -6.54E-02 -6.54E-02 -6.54E-02 -6.02E-02 -6.02E-02
-6.02E-02
ene: -4.42E-02 -4.42E-02 -4.42E-02 -4.03E-02 -3.18E-02 -3.18E-02 -2.25E-02
-2.25E-02
ene: -2.25E-02 -9.38E-03 -9.38E-03 -9.38E-03 -3.57E-03 3.13E-04 3.13E-04
1.30E-02
ene: 1.30E-02 1.35E-02 1.59E-02 1.59E-02 1.59E-02 4.32E-02 4.32E-02
4.32E-02
ene: 9.22E-02 9.22E-02 9.22E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.05E-01 2.09E-01 2.10E-01
2.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 64
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4126E-01 -6.1075E-01 -6.1075E-01 -6.1075E-01 -5.9702E-01 -5.9702E-01
-5.7513E-01 -5.7513E-01 -5.7513E-01 -5.5356E-01 -5.5356E-01 -5.5356E-01
-4.8557E-01 -4.8557E-01 -4.8557E-01 -4.8243E-01 -4.6999E-01 -4.6999E-01
-4.6072E-01 -4.4683E-01 -4.4683E-01 -4.4683E-01 -4.1847E-01 -4.1847E-01
-4.1847E-01 -3.8446E-01 -3.8446E-01 -3.8446E-01 -3.6472E-01 -3.6472E-01
-3.6472E-01 -3.6079E-01 -3.6079E-01 -3.1608E-01 -3.1608E-01 -3.1608E-01
-2.9907E-01 -2.9907E-01 -2.8823E-01 -2.8823E-01 -2.8823E-01 -2.7881E-01
-2.6569E-01 -2.6569E-01 -2.6569E-01 -2.2132E-01 -2.1285E-01 -2.1285E-01
-2.1285E-01 -1.9613E-01 -1.9613E-01 -1.9613E-01 -1.9309E-01 -1.8365E-01
-1.8365E-01 -1.8365E-01 -1.7909E-01 -1.7909E-01 -1.4882E-01 -1.4882E-01
-1.4418E-01 -1.4418E-01 -1.4418E-01 -1.3608E-01 -1.3608E-01 -1.3608E-01
-1.1833E-01 -1.1602E-01 -1.1602E-01 -1.1602E-01 -1.1487E-01 -1.1487E-01
-1.0527E-01 -9.9760E-02 -9.9760E-02 -9.9760E-02 -9.0842E-02 -9.0842E-02
-9.0842E-02 -7.0803E-02 -7.0803E-02 -7.0803E-02 -6.5351E-02 -6.5351E-02
-6.5351E-02 -6.0229E-02 -6.0229E-02 -6.0229E-02 -4.4159E-02 -4.4159E-02
-4.4159E-02 -4.0301E-02 -3.1820E-02 -3.1820E-02 -2.2522E-02 -2.2522E-02
-2.2522E-02 -9.3830E-03 -9.3830E-03 -9.3830E-03 -3.5736E-03 3.1271E-04
3.1271E-04 1.3025E-02 1.3025E-02 1.3472E-02 1.5861E-02 1.5861E-02
1.5861E-02 4.3223E-02 4.3223E-02 4.3223E-02 9.2237E-02 9.2237E-02
9.2237E-02 1.0385E-01 1.0385E-01 1.0385E-01 1.3070E-01 1.3070E-01
1.4461E-01 1.4461E-01 1.4461E-01 2.0473E-01 2.0524E-01 2.0925E-01
2.1029E-01 2.1345E-01
,Min el dens= 2.1959E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3313E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 8 -353.35671875349 -3.914E-05 4.319E-05 1.008E-01 2.674E-04
9.308E-02
scprqt: <Vxc>= -3.1468976E-01 hartree
findmin : lambda_predict 1.1792E+00 etotal_predict -3.5335671892E+02
scfcge: actual 8-3-1 1.1513E+00 -3.533567187535E+02 2.5188E-02
scfcge: predict 1.1792E+00 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 8-4-0 0.0000E+00 -3.533567187535E+02 2.5188E-02
ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 9.48E-08 7.86E-08 7.87E-08 7.89E-08 8.70E-08 8.72E-08 6.77E-08
6.77E-08
res: 6.77E-08 8.39E-08 8.41E-08 8.41E-08 9.01E-08 9.01E-08 9.00E-08
3.61E-08
res: 1.05E-07 1.05E-07 1.14E-07 6.85E-08 6.82E-08 6.81E-08 6.78E-08
6.78E-08
res: 6.78E-08 1.06E-07 1.05E-07 1.05E-07 7.82E-08 7.94E-08 7.81E-08
5.37E-08
res: 5.37E-08 7.11E-08 7.06E-08 6.88E-08 1.16E-07 1.15E-07 6.92E-08
6.85E-08
res: 6.86E-08 6.71E-08 4.71E-08 4.71E-08 4.71E-08 2.78E-08 4.96E-08
4.93E-08
res: 4.93E-08 9.08E-08 9.05E-08 8.80E-08 7.81E-08 7.24E-08 7.24E-08
7.23E-08
res: 4.77E-08 4.77E-08 5.82E-08 5.82E-08 5.34E-08 5.30E-08 5.19E-08
4.71E-08
res: 4.68E-08 4.59E-08 3.07E-08 5.10E-08 5.10E-08 5.13E-08 9.64E-08
9.66E-08
res: 6.29E-08 4.29E-08 4.29E-08 4.29E-08 6.98E-08 6.96E-08 6.95E-08
2.75E-08
res: 2.24E-08 2.07E-08 4.90E-08 5.06E-08 4.98E-08 6.95E-08 6.95E-08
6.93E-08
res: 7.95E-08 7.95E-08 7.95E-08 2.11E-08 6.45E-08 6.44E-08 5.89E-08
5.87E-08
res: 5.87E-08 6.24E-08 6.24E-08 6.23E-08 7.72E-08 5.15E-08 5.15E-08
6.47E-08
res: 6.44E-08 5.12E-09 5.42E-08 5.36E-08 5.18E-08 2.70E-08 2.20E-08
2.02E-08
res: 2.92E-08 2.93E-08 2.94E-08 9.58E-08 9.67E-08 9.67E-08 1.88E-08
1.93E-08
res: 8.01E-08 7.84E-08 8.03E-08 7.37E-06 2.93E-05 1.83E-06 4.18E-05
5.11E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.54E-01 -5.54E-01 -5.54E-01 -4.86E-01 -4.86E-01 -4.86E-01
-4.83E-01
ene: -4.70E-01 -4.70E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.19E-01
-4.19E-01
ene: -4.19E-01 -3.84E-01 -3.84E-01 -3.84E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.61E-01
ene: -3.61E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.99E-01 -2.99E-01 -2.88E-01
-2.88E-01
ene: -2.88E-01 -2.79E-01 -2.66E-01 -2.66E-01 -2.66E-01 -2.22E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.93E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.79E-01 -1.79E-01 -1.49E-01 -1.49E-01 -1.44E-01 -1.44E-01 -1.44E-01
-1.36E-01
ene: -1.36E-01 -1.36E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.05E-01 -9.98E-02 -9.98E-02 -9.98E-02 -9.08E-02 -9.08E-02 -9.08E-02
-7.09E-02
ene: -7.09E-02 -7.09E-02 -6.54E-02 -6.54E-02 -6.54E-02 -6.02E-02 -6.02E-02
-6.02E-02
ene: -4.41E-02 -4.41E-02 -4.41E-02 -4.04E-02 -3.19E-02 -3.19E-02 -2.25E-02
-2.25E-02
ene: -2.25E-02 -9.48E-03 -9.48E-03 -9.48E-03 -3.47E-03 4.21E-04 4.21E-04
1.29E-02
ene: 1.29E-02 1.34E-02 1.59E-02 1.59E-02 1.59E-02 4.32E-02 4.32E-02
4.32E-02
ene: 9.23E-02 9.23E-02 9.23E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.05E-01 2.09E-01 2.10E-01
2.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 72
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4125E-01 -6.1080E-01 -6.1080E-01 -6.1080E-01 -5.9686E-01 -5.9686E-01
-5.7523E-01 -5.7523E-01 -5.7523E-01 -5.5354E-01 -5.5354E-01 -5.5354E-01
-4.8562E-01 -4.8562E-01 -4.8562E-01 -4.8261E-01 -4.7007E-01 -4.7007E-01
-4.6057E-01 -4.4687E-01 -4.4687E-01 -4.4687E-01 -4.1858E-01 -4.1858E-01
-4.1858E-01 -3.8445E-01 -3.8445E-01 -3.8445E-01 -3.6476E-01 -3.6476E-01
-3.6476E-01 -3.6086E-01 -3.6086E-01 -3.1615E-01 -3.1615E-01 -3.1615E-01
-2.9902E-01 -2.9902E-01 -2.8823E-01 -2.8823E-01 -2.8823E-01 -2.7884E-01
-2.6584E-01 -2.6584E-01 -2.6584E-01 -2.2162E-01 -2.1279E-01 -2.1279E-01
-2.1279E-01 -1.9615E-01 -1.9615E-01 -1.9615E-01 -1.9300E-01 -1.8362E-01
-1.8362E-01 -1.8362E-01 -1.7916E-01 -1.7916E-01 -1.4860E-01 -1.4860E-01
-1.4418E-01 -1.4418E-01 -1.4418E-01 -1.3628E-01 -1.3628E-01 -1.3628E-01
-1.1813E-01 -1.1607E-01 -1.1607E-01 -1.1607E-01 -1.1483E-01 -1.1483E-01
-1.0511E-01 -9.9819E-02 -9.9819E-02 -9.9819E-02 -9.0839E-02 -9.0839E-02
-9.0839E-02 -7.0931E-02 -7.0931E-02 -7.0931E-02 -6.5425E-02 -6.5425E-02
-6.5425E-02 -6.0237E-02 -6.0237E-02 -6.0237E-02 -4.4133E-02 -4.4133E-02
-4.4133E-02 -4.0382E-02 -3.1948E-02 -3.1948E-02 -2.2526E-02 -2.2526E-02
-2.2526E-02 -9.4832E-03 -9.4832E-03 -9.4832E-03 -3.4740E-03 4.2117E-04
4.2117E-04 1.2891E-02 1.2891E-02 1.3373E-02 1.5904E-02 1.5904E-02
1.5904E-02 4.3166E-02 4.3166E-02 4.3166E-02 9.2253E-02 9.2253E-02
9.2253E-02 1.0392E-01 1.0392E-01 1.0392E-01 1.3064E-01 1.3064E-01
1.4456E-01 1.4456E-01 1.4456E-01 2.0478E-01 2.0519E-01 2.0932E-01
2.1017E-01 2.1320E-01
,Min el dens= 2.2024E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3301E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 9 -353.35675040000 -3.165E-05 5.112E-05 3.778E-02 2.837E-04
9.337E-02
scprqt: <Vxc>= -3.1468431E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 9-4-off 9.3607E-01 -3.533567504000E+02 9.4450E-03, end=2
ITER STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.45E-08 1.38E-08 1.38E-08 1.38E-08 1.22E-08 1.22E-08 1.36E-08
1.36E-08
res: 1.36E-08 1.26E-08 1.24E-08 1.25E-08 9.30E-09 9.30E-09 9.30E-09
6.22E-09
res: 1.14E-08 1.14E-08 1.21E-08 1.06E-08 1.05E-08 1.05E-08 9.03E-09
9.04E-09
res: 9.03E-09 1.33E-08 1.33E-08 1.33E-08 6.44E-09 6.42E-09 6.30E-09
8.57E-09
res: 8.57E-09 6.37E-09 6.00E-09 6.28E-09 1.47E-08 1.45E-08 5.46E-09
5.41E-09
res: 4.92E-09 9.81E-09 6.11E-09 6.10E-09 6.11E-09 3.11E-09 2.99E-09
3.00E-09
res: 3.02E-09 8.48E-09 8.30E-09 7.70E-09 9.22E-09 9.22E-09 9.22E-09
9.21E-09
res: 3.68E-09 3.68E-09 8.35E-09 8.35E-09 4.18E-09 4.16E-09 4.08E-09
4.69E-09
res: 4.66E-09 4.50E-09 2.37E-09 7.00E-09 7.00E-09 6.94E-09 9.73E-09
9.73E-09
res: 4.00E-09 2.41E-09 2.41E-09 2.41E-09 7.19E-09 7.13E-09 7.13E-09
4.22E-09
res: 3.85E-09 3.88E-09 4.86E-09 4.77E-09 4.77E-09 8.90E-09 8.90E-09
8.91E-09
res: 6.73E-09 6.74E-09 6.73E-09 5.12E-09 4.82E-09 4.82E-09 4.97E-09
4.96E-09
res: 4.96E-09 4.58E-09 4.59E-09 4.59E-09 1.22E-08 3.18E-09 3.18E-09
8.33E-09
res: 8.31E-09 2.88E-09 7.36E-09 7.33E-09 7.10E-09 4.64E-09 4.24E-09
4.25E-09
res: 7.88E-09 7.89E-09 7.88E-09 1.24E-08 1.24E-08 1.20E-08 6.34E-09
6.36E-09
res: 7.31E-09 7.49E-09 7.76E-09 3.68E-06 1.41E-05 1.80E-06 2.25E-05
4.96E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.54E-01 -5.54E-01 -5.54E-01 -4.86E-01 -4.86E-01 -4.86E-01
-4.83E-01
ene: -4.70E-01 -4.70E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.19E-01
-4.19E-01
ene: -4.19E-01 -3.84E-01 -3.84E-01 -3.84E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.61E-01
ene: -3.61E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.99E-01 -2.99E-01 -2.88E-01
-2.88E-01
ene: -2.88E-01 -2.79E-01 -2.66E-01 -2.66E-01 -2.66E-01 -2.22E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.93E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.79E-01 -1.79E-01 -1.49E-01 -1.49E-01 -1.44E-01 -1.44E-01 -1.44E-01
-1.36E-01
ene: -1.36E-01 -1.36E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.05E-01 -9.98E-02 -9.98E-02 -9.98E-02 -9.08E-02 -9.08E-02 -9.08E-02
-7.09E-02
ene: -7.09E-02 -7.09E-02 -6.54E-02 -6.54E-02 -6.54E-02 -6.02E-02 -6.02E-02
-6.02E-02
ene: -4.41E-02 -4.41E-02 -4.41E-02 -4.04E-02 -3.19E-02 -3.19E-02 -2.25E-02
-2.25E-02
ene: -2.25E-02 -9.41E-03 -9.41E-03 -9.41E-03 -3.49E-03 4.40E-04 4.40E-04
1.29E-02
ene: 1.29E-02 1.34E-02 1.59E-02 1.59E-02 1.59E-02 4.32E-02 4.32E-02
4.32E-02
ene: 9.23E-02 9.23E-02 9.23E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.05E-01 2.09E-01 2.10E-01
2.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 80
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4124E-01 -6.1078E-01 -6.1078E-01 -6.1078E-01 -5.9690E-01 -5.9690E-01
-5.7520E-01 -5.7520E-01 -5.7520E-01 -5.5356E-01 -5.5356E-01 -5.5356E-01
-4.8557E-01 -4.8557E-01 -4.8557E-01 -4.8253E-01 -4.7003E-01 -4.7003E-01
-4.6058E-01 -4.4685E-01 -4.4685E-01 -4.4685E-01 -4.1852E-01 -4.1852E-01
-4.1852E-01 -3.8445E-01 -3.8445E-01 -3.8445E-01 -3.6472E-01 -3.6472E-01
-3.6472E-01 -3.6081E-01 -3.6081E-01 -3.1612E-01 -3.1612E-01 -3.1612E-01
-2.9901E-01 -2.9901E-01 -2.8822E-01 -2.8822E-01 -2.8822E-01 -2.7887E-01
-2.6578E-01 -2.6578E-01 -2.6578E-01 -2.2152E-01 -2.1278E-01 -2.1278E-01
-2.1278E-01 -1.9612E-01 -1.9612E-01 -1.9612E-01 -1.9302E-01 -1.8364E-01
-1.8364E-01 -1.8364E-01 -1.7912E-01 -1.7912E-01 -1.4866E-01 -1.4866E-01
-1.4415E-01 -1.4415E-01 -1.4415E-01 -1.3620E-01 -1.3620E-01 -1.3620E-01
-1.1814E-01 -1.1605E-01 -1.1605E-01 -1.1605E-01 -1.1483E-01 -1.1483E-01
-1.0512E-01 -9.9783E-02 -9.9783E-02 -9.9783E-02 -9.0805E-02 -9.0805E-02
-9.0805E-02 -7.0884E-02 -7.0884E-02 -7.0884E-02 -6.5381E-02 -6.5381E-02
-6.5381E-02 -6.0239E-02 -6.0239E-02 -6.0239E-02 -4.4122E-02 -4.4122E-02
-4.4122E-02 -4.0351E-02 -3.1882E-02 -3.1882E-02 -2.2493E-02 -2.2493E-02
-2.2493E-02 -9.4124E-03 -9.4124E-03 -9.4124E-03 -3.4923E-03 4.3975E-04
4.3975E-04 1.2928E-02 1.2928E-02 1.3420E-02 1.5907E-02 1.5907E-02
1.5907E-02 4.3195E-02 4.3195E-02 4.3195E-02 9.2255E-02 9.2255E-02
9.2255E-02 1.0389E-01 1.0389E-01 1.0389E-01 1.3067E-01 1.3067E-01
1.4458E-01 1.4458E-01 1.4458E-01 2.0471E-01 2.0504E-01 2.0926E-01
2.0997E-01 2.1293E-01
,Min el dens= 2.2023E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3298E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 10 -353.35675922153 -8.822E-06 4.962E-05 1.818E-02 9.948E-05
9.337E-02
scprqt: <Vxc>= -3.1468634E-01 hartree
findmin : lambda_predict 7.6450E-01 etotal_predict -3.5335675924E+02
scfcge: actual 10-4-1 7.7856E-01 -3.533567592215E+02 4.5451E-03
scfcge: predict 7.6450E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 10-5-0 0.0000E+00 -3.533567592215E+02 4.5451E-03
ITER STEP NUMBER 11
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.03E-08 1.70E-08 1.70E-08 1.70E-08 2.54E-08 2.54E-08 1.08E-08
1.08E-08
res: 1.08E-08 1.42E-08 1.44E-08 1.44E-08 1.83E-08 1.83E-08 1.83E-08
7.31E-09
res: 2.76E-08 2.76E-08 2.97E-08 9.72E-09 9.71E-09 9.71E-09 9.14E-09
9.14E-09
res: 9.14E-09 7.71E-09 7.98E-09 7.31E-09 2.94E-08 2.95E-08 2.94E-08
9.42E-09
res: 9.42E-09 1.31E-08 1.30E-08 1.28E-08 2.15E-08 2.15E-08 7.74E-09
8.04E-09
res: 9.58E-09 1.26E-08 3.38E-09 3.36E-09 3.36E-09 1.34E-09 1.03E-08
1.03E-08
res: 1.03E-08 1.12E-08 1.12E-08 1.12E-08 1.56E-08 1.71E-08 1.70E-08
1.69E-08
res: 7.24E-09 7.24E-09 1.87E-08 1.87E-08 1.03E-08 1.03E-08 1.02E-08
5.63E-09
res: 5.64E-09 5.58E-09 1.58E-09 1.09E-08 1.10E-08 1.07E-08 1.34E-08
1.34E-08
res: 1.76E-08 7.78E-09 7.76E-09 7.76E-09 6.56E-09 6.56E-09 6.56E-09
3.19E-09
res: 3.14E-09 3.14E-09 5.90E-09 5.88E-09 5.86E-09 7.72E-09 7.72E-09
7.73E-09
res: 1.53E-08 1.52E-08 1.52E-08 4.00E-09 8.88E-09 8.88E-09 7.12E-09
7.12E-09
res: 7.12E-09 1.17E-08 1.17E-08 1.17E-08 1.63E-08 5.14E-09 5.14E-09
1.37E-08
res: 1.38E-08 2.34E-09 1.02E-08 1.02E-08 1.02E-08 3.97E-09 4.08E-09
4.13E-09
res: 4.49E-09 4.40E-09 4.51E-09 1.10E-08 1.16E-08 1.33E-08 3.22E-09
3.22E-09
res: 1.30E-08 1.31E-08 1.31E-08 3.85E-06 1.82E-05 1.18E-06 2.97E-05
5.95E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.54E-01 -5.54E-01 -5.54E-01 -4.86E-01 -4.86E-01 -4.86E-01
-4.83E-01
ene: -4.70E-01 -4.70E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.19E-01
-4.19E-01
ene: -4.19E-01 -3.85E-01 -3.85E-01 -3.85E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.61E-01
ene: -3.61E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.99E-01 -2.99E-01 -2.88E-01
-2.88E-01
ene: -2.88E-01 -2.79E-01 -2.66E-01 -2.66E-01 -2.66E-01 -2.22E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.93E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.79E-01 -1.79E-01 -1.49E-01 -1.49E-01 -1.44E-01 -1.44E-01 -1.44E-01
-1.36E-01
ene: -1.36E-01 -1.36E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.05E-01 -9.98E-02 -9.98E-02 -9.98E-02 -9.09E-02 -9.09E-02 -9.09E-02
-7.09E-02
ene: -7.09E-02 -7.09E-02 -6.54E-02 -6.54E-02 -6.54E-02 -6.03E-02 -6.03E-02
-6.03E-02
ene: -4.42E-02 -4.42E-02 -4.42E-02 -4.03E-02 -3.19E-02 -3.19E-02 -2.25E-02
-2.25E-02
ene: -2.25E-02 -9.45E-03 -9.45E-03 -9.45E-03 -3.62E-03 3.63E-04 3.63E-04
1.29E-02
ene: 1.29E-02 1.34E-02 1.58E-02 1.58E-02 1.58E-02 4.32E-02 4.32E-02
4.32E-02
ene: 9.22E-02 9.22E-02 9.22E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.05E-01 2.09E-01 2.10E-01
2.13E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 88
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4131E-01 -6.1082E-01 -6.1082E-01 -6.1082E-01 -5.9702E-01 -5.9702E-01
-5.7521E-01 -5.7521E-01 -5.7521E-01 -5.5358E-01 -5.5358E-01 -5.5358E-01
-4.8568E-01 -4.8568E-01 -4.8568E-01 -4.8255E-01 -4.7011E-01 -4.7011E-01
-4.6075E-01 -4.4689E-01 -4.4689E-01 -4.4689E-01 -4.1857E-01 -4.1857E-01
-4.1857E-01 -3.8450E-01 -3.8450E-01 -3.8450E-01 -3.6480E-01 -3.6480E-01
-3.6480E-01 -3.6084E-01 -3.6084E-01 -3.1620E-01 -3.1620E-01 -3.1620E-01
-2.9915E-01 -2.9915E-01 -2.8823E-01 -2.8823E-01 -2.8823E-01 -2.7892E-01
-2.6583E-01 -2.6583E-01 -2.6583E-01 -2.2153E-01 -2.1286E-01 -2.1286E-01
-2.1286E-01 -1.9618E-01 -1.9618E-01 -1.9618E-01 -1.9309E-01 -1.8369E-01
-1.8369E-01 -1.8369E-01 -1.7914E-01 -1.7914E-01 -1.4878E-01 -1.4878E-01
-1.4423E-01 -1.4423E-01 -1.4423E-01 -1.3622E-01 -1.3622E-01 -1.3622E-01
-1.1826E-01 -1.1607E-01 -1.1607E-01 -1.1607E-01 -1.1489E-01 -1.1489E-01
-1.0525E-01 -9.9799E-02 -9.9799E-02 -9.9799E-02 -9.0855E-02 -9.0855E-02
-9.0855E-02 -7.0885E-02 -7.0885E-02 -7.0885E-02 -6.5418E-02 -6.5418E-02
-6.5418E-02 -6.0260E-02 -6.0260E-02 -6.0260E-02 -4.4176E-02 -4.4176E-02
-4.4176E-02 -4.0332E-02 -3.1909E-02 -3.1909E-02 -2.2532E-02 -2.2532E-02
-2.2532E-02 -9.4518E-03 -9.4518E-03 -9.4518E-03 -3.6237E-03 3.6298E-04
3.6298E-04 1.2889E-02 1.2889E-02 1.3417E-02 1.5841E-02 1.5841E-02
1.5841E-02 4.3192E-02 4.3192E-02 4.3192E-02 9.2224E-02 9.2224E-02
9.2224E-02 1.0381E-01 1.0381E-01 1.0381E-01 1.3066E-01 1.3066E-01
1.4451E-01 1.4451E-01 1.4451E-01 2.0464E-01 2.0490E-01 2.0920E-01
2.0979E-01 2.1264E-01
,Min el dens= 2.2051E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3299E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 11 -353.35676361253 -4.391E-06 5.954E-05 9.049E-03 1.206E-04
9.343E-02
scprqt: <Vxc>= -3.1467705E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane
scfcge: actual 11-5-off 9.0221E-01 -3.533567636125E+02 2.2623E-03, end=4
scfcge:
ITER STEP NUMBER 12
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.82E-09 2.24E-09 2.24E-09 2.25E-09 2.92E-09 2.93E-09 1.51E-09
1.52E-09
res: 1.52E-09 1.84E-09 1.84E-09 1.84E-09 3.19E-09 3.19E-09 3.19E-09
1.32E-09
res: 3.49E-09 3.49E-09 4.65E-09 2.00E-09 2.00E-09 2.00E-09 1.71E-09
1.71E-09
res: 1.71E-09 1.92E-09 1.86E-09 1.80E-09 3.72E-09 3.73E-09 3.71E-09
1.57E-09
res: 1.57E-09 2.45E-09 2.45E-09 2.45E-09 4.67E-09 4.67E-09 1.30E-09
1.33E-09
res: 1.53E-09 2.10E-09 1.02E-09 1.02E-09 1.02E-09 4.77E-10 1.51E-09
1.51E-09
res: 1.51E-09 2.44E-09 2.44E-09 2.45E-09 3.85E-09 2.32E-09 2.31E-09
2.28E-09
res: 9.36E-10 9.36E-10 3.85E-09 3.82E-09 1.86E-09 1.86E-09 1.86E-09
1.14E-09
res: 1.12E-09 1.06E-09 7.36E-10 2.34E-09 2.32E-09 2.24E-09 2.90E-09
2.91E-09
res: 3.08E-09 8.83E-10 8.82E-10 8.82E-10 1.22E-09 1.22E-09 1.22E-09
6.39E-10
res: 6.21E-10 6.22E-10 1.30E-09 1.27E-09 1.26E-09 1.95E-09 1.95E-09
1.94E-09
res: 2.23E-09 2.23E-09 2.22E-09 1.26E-10 1.54E-09 1.54E-09 1.16E-09
1.16E-09
res: 1.16E-09 1.71E-09 1.71E-09 1.71E-09 3.23E-09 1.39E-09 1.39E-09
3.04E-09
res: 3.02E-09 6.86E-10 2.49E-09 2.49E-09 2.49E-09 7.66E-10 7.54E-10
7.54E-10
res: 9.79E-10 9.50E-10 9.36E-10 2.86E-09 2.87E-09 2.76E-09 5.81E-10
5.80E-10
res: 3.37E-09 3.36E-09 3.34E-09 1.89E-06 8.88E-06 1.15E-06 1.56E-05
5.41E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.54E-01 -5.54E-01 -5.54E-01 -4.86E-01 -4.86E-01 -4.86E-01
-4.83E-01
ene: -4.70E-01 -4.70E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.19E-01
-4.19E-01
ene: -4.19E-01 -3.84E-01 -3.84E-01 -3.84E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.61E-01
ene: -3.61E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.99E-01 -2.99E-01 -2.88E-01
-2.88E-01
ene: -2.88E-01 -2.79E-01 -2.66E-01 -2.66E-01 -2.66E-01 -2.22E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.93E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.79E-01 -1.79E-01 -1.49E-01 -1.49E-01 -1.44E-01 -1.44E-01 -1.44E-01
-1.36E-01
ene: -1.36E-01 -1.36E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.05E-01 -9.98E-02 -9.98E-02 -9.98E-02 -9.08E-02 -9.08E-02 -9.08E-02
-7.09E-02
ene: -7.09E-02 -7.09E-02 -6.54E-02 -6.54E-02 -6.54E-02 -6.02E-02 -6.02E-02
-6.02E-02
ene: -4.41E-02 -4.41E-02 -4.41E-02 -4.03E-02 -3.19E-02 -3.19E-02 -2.25E-02
-2.25E-02
ene: -2.25E-02 -9.41E-03 -9.41E-03 -9.41E-03 -3.54E-03 4.24E-04 4.24E-04
1.29E-02
ene: 1.29E-02 1.34E-02 1.59E-02 1.59E-02 1.59E-02 4.32E-02 4.32E-02
4.32E-02
ene: 9.23E-02 9.23E-02 9.23E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.05E-01 2.09E-01 2.10E-01
2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 96
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4125E-01 -6.1077E-01 -6.1077E-01 -6.1077E-01 -5.9693E-01 -5.9693E-01
-5.7517E-01 -5.7517E-01 -5.7517E-01 -5.5352E-01 -5.5352E-01 -5.5352E-01
-4.8562E-01 -4.8562E-01 -4.8562E-01 -4.8254E-01 -4.7004E-01 -4.7004E-01
-4.6065E-01 -4.4685E-01 -4.4685E-01 -4.4685E-01 -4.1854E-01 -4.1854E-01
-4.1854E-01 -3.8445E-01 -3.8445E-01 -3.8445E-01 -3.6474E-01 -3.6474E-01
-3.6474E-01 -3.6081E-01 -3.6081E-01 -3.1616E-01 -3.1616E-01 -3.1616E-01
-2.9907E-01 -2.9907E-01 -2.8818E-01 -2.8818E-01 -2.8818E-01 -2.7887E-01
-2.6580E-01 -2.6580E-01 -2.6580E-01 -2.2150E-01 -2.1281E-01 -2.1281E-01
-2.1281E-01 -1.9613E-01 -1.9613E-01 -1.9613E-01 -1.9303E-01 -1.8364E-01
-1.8364E-01 -1.8364E-01 -1.7910E-01 -1.7910E-01 -1.4869E-01 -1.4869E-01
-1.4418E-01 -1.4418E-01 -1.4418E-01 -1.3619E-01 -1.3619E-01 -1.3619E-01
-1.1819E-01 -1.1603E-01 -1.1603E-01 -1.1603E-01 -1.1483E-01 -1.1483E-01
-1.0517E-01 -9.9761E-02 -9.9761E-02 -9.9761E-02 -9.0803E-02 -9.0803E-02
-9.0803E-02 -7.0859E-02 -7.0859E-02 -7.0859E-02 -6.5381E-02 -6.5381E-02
-6.5381E-02 -6.0220E-02 -6.0220E-02 -6.0220E-02 -4.4115E-02 -4.4115E-02
-4.4115E-02 -4.0301E-02 -3.1867E-02 -3.1867E-02 -2.2484E-02 -2.2484E-02
-2.2484E-02 -9.4059E-03 -9.4059E-03 -9.4059E-03 -3.5412E-03 4.2388E-04
4.2388E-04 1.2924E-02 1.2924E-02 1.3436E-02 1.5891E-02 1.5891E-02
1.5891E-02 4.3212E-02 4.3212E-02 4.3212E-02 9.2260E-02 9.2260E-02
9.2260E-02 1.0388E-01 1.0388E-01 1.0388E-01 1.3068E-01 1.3068E-01
1.4456E-01 1.4456E-01 1.4456E-01 2.0466E-01 2.0487E-01 2.0923E-01
2.0972E-01 2.1238E-01
,Min el dens= 2.2043E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3297E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 12 -353.35676615189 -2.539E-06 5.406E-05 5.210E-04 5.065E-05
9.348E-02
scprqt: <Vxc>= -3.1468401E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 12-6-off 9.0221E-01 -3.533567661519E+02 1.3026E-04, end=1
ITER STEP NUMBER 13
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 9.02E-11 9.23E-11 9.25E-11 9.23E-11 8.12E-11 8.15E-11 9.46E-11
9.46E-11
res: 9.45E-11 8.20E-11 8.21E-11 8.23E-11 7.53E-11 7.54E-11 7.54E-11
8.03E-11
res: 7.94E-11 7.95E-11 7.74E-11 7.11E-11 7.11E-11 7.11E-11 8.23E-11
8.23E-11
res: 8.24E-11 6.85E-11 6.97E-11 6.70E-11 7.79E-11 7.80E-11 7.79E-11
8.15E-11
res: 8.14E-11 3.40E-11 3.31E-11 2.83E-11 5.93E-11 5.83E-11 3.30E-11
4.80E-11
res: 2.95E-11 1.19E-11 1.38E-11 1.34E-11 1.34E-11 2.26E-11 1.72E-11
1.72E-11
res: 1.74E-11 2.38E-11 2.35E-11 2.44E-11 6.38E-11 3.66E-11 3.61E-11
3.58E-11
res: 1.14E-11 1.14E-11 7.68E-11 7.70E-11 1.77E-11 1.76E-11 1.76E-11
1.21E-11
res: 1.21E-11 1.21E-11 3.15E-12 8.46E-11 8.49E-11 8.53E-11 1.62E-11
1.63E-11
res: 8.45E-12 8.56E-12 8.55E-12 8.55E-12 2.63E-11 2.65E-11 2.62E-11
7.02E-11
res: 7.01E-11 7.02E-11 2.37E-11 2.41E-11 2.41E-11 7.83E-11 7.83E-11
7.84E-11
res: 1.69E-11 1.70E-11 1.70E-11 7.83E-12 8.72E-12 8.72E-12 2.08E-11
2.08E-11
res: 2.06E-11 1.62E-11 1.63E-11 1.64E-11 8.85E-11 1.07E-11 1.07E-11
7.58E-11
res: 7.71E-11 7.95E-11 7.46E-11 7.39E-11 7.50E-11 8.70E-11 9.27E-11
9.38E-11
res: 9.56E-11 9.58E-11 9.60E-11 7.46E-11 7.90E-11 1.11E-10 9.58E-11
9.57E-11
res: 7.00E-11 7.55E-11 1.12E-10 1.92E-06 1.14E-05 7.59E-07 2.02E-05
6.24E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.54E-01 -5.54E-01 -5.54E-01 -4.86E-01 -4.86E-01 -4.86E-01
-4.83E-01
ene: -4.70E-01 -4.70E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.19E-01
-4.19E-01
ene: -4.19E-01 -3.84E-01 -3.84E-01 -3.84E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.61E-01
ene: -3.61E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.99E-01 -2.99E-01 -2.88E-01
-2.88E-01
ene: -2.88E-01 -2.79E-01 -2.66E-01 -2.66E-01 -2.66E-01 -2.22E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.93E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.79E-01 -1.79E-01 -1.49E-01 -1.49E-01 -1.44E-01 -1.44E-01 -1.44E-01
-1.36E-01
ene: -1.36E-01 -1.36E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.05E-01 -9.98E-02 -9.98E-02 -9.98E-02 -9.08E-02 -9.08E-02 -9.08E-02
-7.09E-02
ene: -7.09E-02 -7.09E-02 -6.54E-02 -6.54E-02 -6.54E-02 -6.02E-02 -6.02E-02
-6.02E-02
ene: -4.41E-02 -4.41E-02 -4.41E-02 -4.03E-02 -3.19E-02 -3.19E-02 -2.25E-02
-2.25E-02
ene: -2.25E-02 -9.41E-03 -9.41E-03 -9.41E-03 -3.55E-03 4.22E-04 4.22E-04
1.29E-02
ene: 1.29E-02 1.34E-02 1.59E-02 1.59E-02 1.59E-02 4.32E-02 4.32E-02
4.32E-02
ene: 9.23E-02 9.23E-02 9.23E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.05E-01 2.09E-01 2.10E-01
2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 104
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4125E-01 -6.1078E-01 -6.1078E-01 -6.1078E-01 -5.9693E-01 -5.9693E-01
-5.7518E-01 -5.7518E-01 -5.7518E-01 -5.5353E-01 -5.5353E-01 -5.5353E-01
-4.8563E-01 -4.8563E-01 -4.8563E-01 -4.8254E-01 -4.7005E-01 -4.7005E-01
-4.6066E-01 -4.4685E-01 -4.4685E-01 -4.4685E-01 -4.1854E-01 -4.1854E-01
-4.1854E-01 -3.8445E-01 -3.8445E-01 -3.8445E-01 -3.6475E-01 -3.6475E-01
-3.6475E-01 -3.6081E-01 -3.6081E-01 -3.1616E-01 -3.1616E-01 -3.1616E-01
-2.9907E-01 -2.9907E-01 -2.8818E-01 -2.8818E-01 -2.8818E-01 -2.7887E-01
-2.6580E-01 -2.6580E-01 -2.6580E-01 -2.2151E-01 -2.1281E-01 -2.1281E-01
-2.1281E-01 -1.9613E-01 -1.9613E-01 -1.9613E-01 -1.9303E-01 -1.8364E-01
-1.8364E-01 -1.8364E-01 -1.7910E-01 -1.7910E-01 -1.4869E-01 -1.4869E-01
-1.4418E-01 -1.4418E-01 -1.4418E-01 -1.3620E-01 -1.3620E-01 -1.3620E-01
-1.1819E-01 -1.1604E-01 -1.1604E-01 -1.1604E-01 -1.1484E-01 -1.1484E-01
-1.0517E-01 -9.9761E-02 -9.9761E-02 -9.9761E-02 -9.0805E-02 -9.0805E-02
-9.0805E-02 -7.0862E-02 -7.0862E-02 -7.0862E-02 -6.5382E-02 -6.5382E-02
-6.5382E-02 -6.0223E-02 -6.0223E-02 -6.0223E-02 -4.4117E-02 -4.4117E-02
-4.4117E-02 -4.0299E-02 -3.1870E-02 -3.1870E-02 -2.2486E-02 -2.2486E-02
-2.2486E-02 -9.4093E-03 -9.4093E-03 -9.4093E-03 -3.5477E-03 4.2217E-04
4.2217E-04 1.2917E-02 1.2917E-02 1.3433E-02 1.5887E-02 1.5887E-02
1.5887E-02 4.3209E-02 4.3209E-02 4.3209E-02 9.2258E-02 9.2258E-02
9.2258E-02 1.0387E-01 1.0387E-01 1.0387E-01 1.3068E-01 1.3068E-01
1.4455E-01 1.4455E-01 1.4455E-01 2.0465E-01 2.0481E-01 2.0923E-01
2.0962E-01 2.1209E-01
,Min el dens= 2.2044E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3297E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 13 -353.35676622510 -7.321E-08 6.240E-05 1.890E-04 6.867E-06
9.348E-02
scprqt: <Vxc>= -3.1468439E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 13-6-off 9.0221E-01 -3.533567662251E+02 4.7240E-05, end=1
ITER STEP NUMBER 14
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 8.02E-12 6.97E-12 6.93E-12 6.93E-12 9.06E-12 8.93E-12 5.10E-12
5.13E-12
res: 5.06E-12 7.07E-12 7.05E-12 7.07E-12 7.68E-12 7.68E-12 7.68E-12
3.69E-12
res: 4.64E-12 4.64E-12 5.93E-12 5.01E-12 4.98E-12 4.97E-12 4.99E-12
4.99E-12
res: 4.99E-12 5.47E-12 5.46E-12 5.55E-12 6.14E-12 6.16E-12 6.13E-12
4.22E-12
res: 4.22E-12 3.89E-12 3.62E-12 3.25E-12 4.08E-12 4.04E-12 2.54E-12
3.44E-12
res: 2.44E-12 9.23E-13 1.82E-12 1.80E-12 1.81E-12 2.10E-12 8.47E-13
8.47E-13
res: 8.46E-13 2.89E-12 2.89E-12 2.95E-12 1.01E-11 2.47E-12 2.40E-12
2.39E-12
res: 1.30E-12 1.30E-12 1.54E-11 1.54E-11 1.72E-12 1.63E-12 1.64E-12
2.33E-12
res: 2.41E-12 2.32E-12 2.69E-13 6.12E-12 6.21E-12 6.11E-12 3.25E-12
3.24E-12
res: 3.66E-12 2.15E-12 2.15E-12 2.15E-12 1.97E-12 1.97E-12 1.97E-12
3.71E-12
res: 3.72E-12 3.73E-12 1.68E-12 1.69E-12 1.69E-12 6.64E-12 6.79E-12
6.63E-12
res: 2.38E-12 2.39E-12 2.39E-12 8.53E-13 2.17E-12 2.17E-12 2.04E-12
2.04E-12
res: 2.03E-12 2.36E-12 2.42E-12 2.42E-12 8.12E-12 1.10E-12 1.10E-12
7.15E-12
res: 7.13E-12 3.34E-12 9.17E-12 9.12E-12 9.17E-12 5.83E-12 5.76E-12
5.77E-12
res: 7.08E-12 6.73E-12 7.18E-12 6.76E-12 7.31E-12 1.17E-11 4.46E-12
4.44E-12
res: 1.33E-11 1.47E-11 2.20E-11 9.59E-07 5.57E-06 7.70E-07 1.04E-05
5.35E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.54E-01 -5.54E-01 -5.54E-01 -4.86E-01 -4.86E-01 -4.86E-01
-4.83E-01
ene: -4.70E-01 -4.70E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.19E-01
-4.19E-01
ene: -4.19E-01 -3.84E-01 -3.84E-01 -3.84E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.61E-01
ene: -3.61E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.99E-01 -2.99E-01 -2.88E-01
-2.88E-01
ene: -2.88E-01 -2.79E-01 -2.66E-01 -2.66E-01 -2.66E-01 -2.22E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.93E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.79E-01 -1.79E-01 -1.49E-01 -1.49E-01 -1.44E-01 -1.44E-01 -1.44E-01
-1.36E-01
ene: -1.36E-01 -1.36E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.05E-01 -9.98E-02 -9.98E-02 -9.98E-02 -9.08E-02 -9.08E-02 -9.08E-02
-7.09E-02
ene: -7.09E-02 -7.09E-02 -6.54E-02 -6.54E-02 -6.54E-02 -6.02E-02 -6.02E-02
-6.02E-02
ene: -4.41E-02 -4.41E-02 -4.41E-02 -4.03E-02 -3.19E-02 -3.19E-02 -2.25E-02
-2.25E-02
ene: -2.25E-02 -9.40E-03 -9.40E-03 -9.40E-03 -3.54E-03 4.28E-04 4.28E-04
1.29E-02
ene: 1.29E-02 1.34E-02 1.59E-02 1.59E-02 1.59E-02 4.32E-02 4.32E-02
4.32E-02
ene: 9.23E-02 9.23E-02 9.23E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.05E-01 2.09E-01 2.10E-01
2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 112
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4125E-01 -6.1077E-01 -6.1077E-01 -6.1077E-01 -5.9693E-01 -5.9693E-01
-5.7517E-01 -5.7517E-01 -5.7517E-01 -5.5352E-01 -5.5352E-01 -5.5352E-01
-4.8562E-01 -4.8562E-01 -4.8562E-01 -4.8253E-01 -4.7004E-01 -4.7004E-01
-4.6065E-01 -4.4684E-01 -4.4684E-01 -4.4684E-01 -4.1854E-01 -4.1854E-01
-4.1854E-01 -3.8444E-01 -3.8444E-01 -3.8444E-01 -3.6474E-01 -3.6474E-01
-3.6474E-01 -3.6080E-01 -3.6080E-01 -3.1616E-01 -3.1616E-01 -3.1616E-01
-2.9907E-01 -2.9907E-01 -2.8818E-01 -2.8818E-01 -2.8818E-01 -2.7886E-01
-2.6580E-01 -2.6580E-01 -2.6580E-01 -2.2150E-01 -2.1280E-01 -2.1280E-01
-2.1280E-01 -1.9612E-01 -1.9612E-01 -1.9612E-01 -1.9303E-01 -1.8363E-01
-1.8363E-01 -1.8363E-01 -1.7910E-01 -1.7910E-01 -1.4869E-01 -1.4869E-01
-1.4418E-01 -1.4418E-01 -1.4418E-01 -1.3619E-01 -1.3619E-01 -1.3619E-01
-1.1818E-01 -1.1603E-01 -1.1603E-01 -1.1603E-01 -1.1483E-01 -1.1483E-01
-1.0516E-01 -9.9755E-02 -9.9755E-02 -9.9755E-02 -9.0799E-02 -9.0799E-02
-9.0799E-02 -7.0856E-02 -7.0856E-02 -7.0856E-02 -6.5375E-02 -6.5375E-02
-6.5375E-02 -6.0218E-02 -6.0218E-02 -6.0218E-02 -4.4110E-02 -4.4110E-02
-4.4110E-02 -4.0292E-02 -3.1864E-02 -3.1864E-02 -2.2480E-02 -2.2480E-02
-2.2480E-02 -9.4026E-03 -9.4026E-03 -9.4026E-03 -3.5409E-03 4.2754E-04
4.2754E-04 1.2922E-02 1.2922E-02 1.3438E-02 1.5892E-02 1.5892E-02
1.5892E-02 4.3212E-02 4.3212E-02 4.3212E-02 9.2263E-02 9.2263E-02
9.2263E-02 1.0388E-01 1.0388E-01 1.0388E-01 1.3068E-01 1.3068E-01
1.4456E-01 1.4456E-01 1.4456E-01 2.0465E-01 2.0477E-01 2.0923E-01
2.0955E-01 2.1181E-01
,Min el dens= 2.2044E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3297E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 14 -353.35676624120 -1.610E-08 5.350E-05 5.155E-05 4.350E-06
9.349E-02
scprqt: <Vxc>= -3.1468558E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 14-6-off 9.0221E-01 -3.533567662412E+02 1.2888E-05, end=1
ITER STEP NUMBER 15
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 4.26E-12 4.58E-12 4.58E-12 4.58E-12 3.45E-12 3.44E-12 4.63E-12
4.63E-12
res: 4.63E-12 3.96E-12 3.96E-12 3.96E-12 4.52E-12 4.52E-12 4.52E-12
4.57E-12
res: 4.07E-12 4.07E-12 3.51E-12 4.24E-12 4.23E-12 4.23E-12 4.56E-12
4.56E-12
res: 4.57E-12 3.22E-12 3.21E-12 3.33E-12 5.07E-12 5.07E-12 5.07E-12
4.72E-12
res: 4.72E-12 2.62E-12 2.52E-12 2.51E-12 2.83E-12 2.81E-12 1.88E-12
2.51E-12
res: 1.75E-12 1.19E-12 1.55E-12 1.53E-12 1.54E-12 4.04E-13 1.70E-12
1.70E-12
res: 1.70E-12 1.74E-12 1.74E-12 1.74E-12 3.87E-12 2.15E-12 2.12E-12
2.12E-12
res: 1.43E-12 1.43E-12 3.45E-12 3.45E-12 2.08E-12 2.08E-12 2.08E-12
1.03E-12
res: 1.04E-12 1.03E-12 4.33E-13 4.30E-12 4.32E-12 4.30E-12 1.93E-12
1.93E-12
res: 1.06E-12 1.16E-12 1.15E-12 1.15E-12 1.33E-12 1.33E-12 1.33E-12
3.86E-12
res: 3.86E-12 3.86E-12 1.93E-12 1.92E-12 1.92E-12 3.89E-12 3.89E-12
3.90E-12
res: 1.94E-12 1.94E-12 1.94E-12 9.63E-14 9.49E-13 9.49E-13 1.45E-12
1.45E-12
res: 1.45E-12 1.42E-12 1.42E-12 1.42E-12 3.27E-12 1.83E-12 1.83E-12
3.90E-12
res: 3.91E-12 4.37E-12 3.64E-12 3.64E-12 3.64E-12 3.96E-12 3.93E-12
3.96E-12
res: 3.62E-12 3.58E-12 3.63E-12 3.23E-12 3.17E-12 3.29E-12 3.97E-12
3.96E-12
res: 3.69E-12 4.46E-12 6.29E-12 9.46E-07 7.06E-06 5.00E-07 1.35E-05
5.98E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.54E-01 -5.54E-01 -5.54E-01 -4.86E-01 -4.86E-01 -4.86E-01
-4.83E-01
ene: -4.70E-01 -4.70E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.19E-01
-4.19E-01
ene: -4.19E-01 -3.84E-01 -3.84E-01 -3.84E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.61E-01
ene: -3.61E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.99E-01 -2.99E-01 -2.88E-01
-2.88E-01
ene: -2.88E-01 -2.79E-01 -2.66E-01 -2.66E-01 -2.66E-01 -2.22E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.93E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.79E-01 -1.79E-01 -1.49E-01 -1.49E-01 -1.44E-01 -1.44E-01 -1.44E-01
-1.36E-01
ene: -1.36E-01 -1.36E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.05E-01 -9.98E-02 -9.98E-02 -9.98E-02 -9.08E-02 -9.08E-02 -9.08E-02
-7.09E-02
ene: -7.09E-02 -7.09E-02 -6.54E-02 -6.54E-02 -6.54E-02 -6.02E-02 -6.02E-02
-6.02E-02
ene: -4.41E-02 -4.41E-02 -4.41E-02 -4.03E-02 -3.19E-02 -3.19E-02 -2.25E-02
-2.25E-02
ene: -2.25E-02 -9.40E-03 -9.40E-03 -9.40E-03 -3.54E-03 4.27E-04 4.27E-04
1.29E-02
ene: 1.29E-02 1.34E-02 1.59E-02 1.59E-02 1.59E-02 4.32E-02 4.32E-02
4.32E-02
ene: 9.23E-02 9.23E-02 9.23E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.05E-01 2.09E-01 2.09E-01
2.12E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 120
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4125E-01 -6.1077E-01 -6.1077E-01 -6.1077E-01 -5.9693E-01 -5.9693E-01
-5.7517E-01 -5.7517E-01 -5.7517E-01 -5.5352E-01 -5.5352E-01 -5.5352E-01
-4.8562E-01 -4.8562E-01 -4.8562E-01 -4.8253E-01 -4.7004E-01 -4.7004E-01
-4.6065E-01 -4.4684E-01 -4.4684E-01 -4.4684E-01 -4.1854E-01 -4.1854E-01
-4.1854E-01 -3.8444E-01 -3.8444E-01 -3.8444E-01 -3.6474E-01 -3.6474E-01
-3.6474E-01 -3.6080E-01 -3.6080E-01 -3.1616E-01 -3.1616E-01 -3.1616E-01
-2.9907E-01 -2.9907E-01 -2.8818E-01 -2.8818E-01 -2.8818E-01 -2.7886E-01
-2.6579E-01 -2.6579E-01 -2.6579E-01 -2.2150E-01 -2.1280E-01 -2.1280E-01
-2.1280E-01 -1.9612E-01 -1.9612E-01 -1.9612E-01 -1.9303E-01 -1.8363E-01
-1.8363E-01 -1.8363E-01 -1.7910E-01 -1.7910E-01 -1.4869E-01 -1.4869E-01
-1.4418E-01 -1.4418E-01 -1.4418E-01 -1.3619E-01 -1.3619E-01 -1.3619E-01
-1.1819E-01 -1.1603E-01 -1.1603E-01 -1.1603E-01 -1.1483E-01 -1.1483E-01
-1.0516E-01 -9.9755E-02 -9.9755E-02 -9.9755E-02 -9.0799E-02 -9.0799E-02
-9.0799E-02 -7.0856E-02 -7.0856E-02 -7.0856E-02 -6.5375E-02 -6.5375E-02
-6.5375E-02 -6.0218E-02 -6.0218E-02 -6.0218E-02 -4.4110E-02 -4.4110E-02
-4.4110E-02 -4.0291E-02 -3.1863E-02 -3.1863E-02 -2.2480E-02 -2.2480E-02
-2.2480E-02 -9.4025E-03 -9.4025E-03 -9.4025E-03 -3.5422E-03 4.2719E-04
4.2719E-04 1.2922E-02 1.2922E-02 1.3438E-02 1.5892E-02 1.5892E-02
1.5892E-02 4.3212E-02 4.3212E-02 4.3212E-02 9.2263E-02 9.2263E-02
9.2263E-02 1.0388E-01 1.0388E-01 1.0388E-01 1.3068E-01 1.3068E-01
1.4456E-01 1.4456E-01 1.4456E-01 2.0464E-01 2.0474E-01 2.0922E-01
2.0949E-01 2.1152E-01
,Min el dens= 2.2044E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3297E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 15 -353.35676624542 -4.218E-09 5.980E-05 1.829E-05 1.365E-06
9.349E-02
scprqt: <Vxc>= -3.1468570E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 15-6-off 9.0221E-01 -3.533567662454E+02 4.5729E-06, end=1
ITER STEP NUMBER 16
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 16
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.12E-12 9.23E-13 9.23E-13 9.24E-13 1.22E-12 1.22E-12 5.80E-13
5.81E-13
res: 5.81E-13 8.26E-13 8.26E-13 8.26E-13 1.20E-12 1.20E-12 1.20E-12
3.93E-13
res: 1.40E-12 1.40E-12 1.73E-12 6.31E-13 6.31E-13 6.31E-13 5.31E-13
5.31E-13
res: 5.32E-13 5.43E-13 5.42E-13 5.59E-13 1.51E-12 1.51E-12 1.51E-12
4.39E-13
res: 4.38E-13 8.09E-13 7.96E-13 7.96E-13 1.45E-12 1.45E-12 4.80E-13
5.23E-13
res: 4.71E-13 5.45E-13 2.35E-13 2.34E-13 2.34E-13 9.89E-14 4.96E-13
4.96E-13
res: 4.96E-13 6.06E-13 6.06E-13 6.06E-13 2.03E-12 7.75E-13 7.68E-13
7.67E-13
res: 2.59E-13 2.59E-13 2.14E-12 2.14E-12 4.72E-13 4.72E-13 4.72E-13
4.22E-13
res: 4.35E-13 4.21E-13 2.24E-13 1.01E-12 1.03E-12 1.01E-12 9.08E-13
9.08E-13
res: 1.17E-12 2.23E-13 2.23E-13 2.23E-13 3.49E-13 3.49E-13 3.49E-13
2.66E-13
res: 2.71E-13 2.64E-13 2.92E-13 2.88E-13 2.87E-13 9.88E-13 9.92E-13
9.88E-13
res: 6.90E-13 6.89E-13 6.89E-13 5.43E-14 5.62E-13 5.62E-13 2.41E-13
2.41E-13
res: 2.42E-13 6.33E-13 6.32E-13 6.32E-13 1.84E-12 2.51E-13 2.51E-13
1.77E-12
res: 1.77E-12 2.16E-13 1.23E-12 1.23E-12 1.23E-12 3.59E-13 3.61E-13
3.60E-13
res: 6.46E-13 6.04E-13 6.55E-13 1.47E-12 1.49E-12 1.30E-12 3.11E-13
3.08E-13
res: 2.26E-12 2.18E-12 2.72E-12 4.85E-07 3.45E-06 5.19E-07 6.92E-06
4.86E-05
ene: -6.41E-01 -6.11E-01 -6.11E-01 -6.11E-01 -5.97E-01 -5.97E-01 -5.75E-01
-5.75E-01
ene: -5.75E-01 -5.54E-01 -5.54E-01 -5.54E-01 -4.86E-01 -4.86E-01 -4.86E-01
-4.83E-01
ene: -4.70E-01 -4.70E-01 -4.61E-01 -4.47E-01 -4.47E-01 -4.47E-01 -4.19E-01
-4.19E-01
ene: -4.19E-01 -3.84E-01 -3.84E-01 -3.84E-01 -3.65E-01 -3.65E-01 -3.65E-01
-3.61E-01
ene: -3.61E-01 -3.16E-01 -3.16E-01 -3.16E-01 -2.99E-01 -2.99E-01 -2.88E-01
-2.88E-01
ene: -2.88E-01 -2.79E-01 -2.66E-01 -2.66E-01 -2.66E-01 -2.22E-01 -2.13E-01
-2.13E-01
ene: -2.13E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.93E-01 -1.84E-01 -1.84E-01
-1.84E-01
ene: -1.79E-01 -1.79E-01 -1.49E-01 -1.49E-01 -1.44E-01 -1.44E-01 -1.44E-01
-1.36E-01
ene: -1.36E-01 -1.36E-01 -1.18E-01 -1.16E-01 -1.16E-01 -1.16E-01 -1.15E-01
-1.15E-01
ene: -1.05E-01 -9.98E-02 -9.98E-02 -9.98E-02 -9.08E-02 -9.08E-02 -9.08E-02
-7.09E-02
ene: -7.09E-02 -7.09E-02 -6.54E-02 -6.54E-02 -6.54E-02 -6.02E-02 -6.02E-02
-6.02E-02
ene: -4.41E-02 -4.41E-02 -4.41E-02 -4.03E-02 -3.19E-02 -3.19E-02 -2.25E-02
-2.25E-02
ene: -2.25E-02 -9.40E-03 -9.40E-03 -9.40E-03 -3.54E-03 4.29E-04 4.29E-04
1.29E-02
ene: 1.29E-02 1.34E-02 1.59E-02 1.59E-02 1.59E-02 4.32E-02 4.32E-02
4.32E-02
ene: 9.23E-02 9.23E-02 9.23E-02 1.04E-01 1.04E-01 1.04E-01 1.31E-01
1.31E-01
ene: 1.45E-01 1.45E-01 1.45E-01 2.05E-01 2.05E-01 2.09E-01 2.09E-01
2.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 128
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4124E-01 -6.1077E-01 -6.1077E-01 -6.1077E-01 -5.9692E-01 -5.9692E-01
-5.7517E-01 -5.7517E-01 -5.7517E-01 -5.5352E-01 -5.5352E-01 -5.5352E-01
-4.8562E-01 -4.8562E-01 -4.8562E-01 -4.8253E-01 -4.7004E-01 -4.7004E-01
-4.6065E-01 -4.4684E-01 -4.4684E-01 -4.4684E-01 -4.1853E-01 -4.1853E-01
-4.1853E-01 -3.8444E-01 -3.8444E-01 -3.8444E-01 -3.6474E-01 -3.6474E-01
-3.6474E-01 -3.6080E-01 -3.6080E-01 -3.1615E-01 -3.1615E-01 -3.1615E-01
-2.9906E-01 -2.9906E-01 -2.8818E-01 -2.8818E-01 -2.8818E-01 -2.7886E-01
-2.6579E-01 -2.6579E-01 -2.6579E-01 -2.2150E-01 -2.1280E-01 -2.1280E-01
-2.1280E-01 -1.9612E-01 -1.9612E-01 -1.9612E-01 -1.9302E-01 -1.8363E-01
-1.8363E-01 -1.8363E-01 -1.7910E-01 -1.7910E-01 -1.4869E-01 -1.4869E-01
-1.4418E-01 -1.4418E-01 -1.4418E-01 -1.3619E-01 -1.3619E-01 -1.3619E-01
-1.1818E-01 -1.1603E-01 -1.1603E-01 -1.1603E-01 -1.1483E-01 -1.1483E-01
-1.0516E-01 -9.9753E-02 -9.9753E-02 -9.9753E-02 -9.0797E-02 -9.0797E-02
-9.0797E-02 -7.0855E-02 -7.0855E-02 -7.0855E-02 -6.5373E-02 -6.5373E-02
-6.5373E-02 -6.0217E-02 -6.0217E-02 -6.0217E-02 -4.4107E-02 -4.4107E-02
-4.4107E-02 -4.0289E-02 -3.1862E-02 -3.1862E-02 -2.2478E-02 -2.2478E-02
-2.2478E-02 -9.4007E-03 -9.4007E-03 -9.4007E-03 -3.5398E-03 4.2928E-04
4.2928E-04 1.2923E-02 1.2923E-02 1.3439E-02 1.5893E-02 1.5893E-02
1.5893E-02 4.3213E-02 4.3213E-02 4.3213E-02 9.2264E-02 9.2264E-02
9.2264E-02 1.0388E-01 1.0388E-01 1.0388E-01 1.3069E-01 1.3069E-01
1.4456E-01 1.4456E-01 1.4456E-01 2.0464E-01 2.0471E-01 2.0922E-01
2.0944E-01 2.1125E-01
,Min el dens= 2.2044E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3297E-01 el/bohr^3 at reduced coord. 0.6200 0.5600 0.8600
ETOT 16 -353.35676624655 -1.132E-09 4.855E-05 5.455E-06 1.357E-06
9.349E-02
scprqt: <Vxc>= -3.1468605E-01 hartree
At SCF step 16, etot is converged :
for the second time, diff in etot= 1.132E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.77552104E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.77552104E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.77552104E-03 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.28724267930250E+01 1.33426571512130E+01 9.82280829369740E+00
1.50127755728280E+01 9.87950007771300E+00 8.50000000000000E+00
1.28724267930250E+01 1.33426571512130E+01 7.17719170630260E+00
1.41952350867230E+01 1.12023083714100E+01 1.06403487798030E+01
1.41952350867230E+01 1.12023083714100E+01 6.35965122019740E+00
1.06403487798030E+01 1.41952350867230E+01 1.12023083714100E+01
6.35965122019740E+00 1.41952350867230E+01 1.12023083714100E+01
8.50000000000000E+00 1.50127755728280E+01 9.87950007771300E+00
9.82280829369740E+00 1.28724267930250E+01 1.33426571512130E+01
7.17719170630260E+00 1.28724267930250E+01 1.33426571512130E+01
4.12757320697470E+00 1.33426571512130E+01 9.82280829369740E+00
1.98722442717200E+00 9.87950007771300E+00 8.50000000000000E+00
4.12757320697470E+00 1.33426571512130E+01 7.17719170630260E+00
2.80476491327730E+00 1.12023083714100E+01 1.06403487798030E+01
2.80476491327730E+00 1.12023083714100E+01 6.35965122019740E+00
1.98722442717200E+00 7.12049992228700E+00 8.50000000000000E+00
4.12757320697470E+00 3.65734284878700E+00 9.82280829369740E+00
4.12757320697470E+00 3.65734284878700E+00 7.17719170630260E+00
2.80476491327730E+00 5.79769162858960E+00 1.06403487798030E+01
2.80476491327730E+00 5.79769162858960E+00 6.35965122019740E+00
6.35965122019740E+00 2.80476491327730E+00 1.12023083714100E+01
1.06403487798030E+01 2.80476491327730E+00 1.12023083714100E+01
8.50000000000000E+00 1.98722442717200E+00 9.87950007771300E+00
9.82280829369740E+00 4.12757320697470E+00 1.33426571512130E+01
7.17719170630260E+00 4.12757320697470E+00 1.33426571512130E+01
1.50127755728280E+01 7.12049992228700E+00 8.50000000000000E+00
1.28724267930250E+01 3.65734284878700E+00 9.82280829369740E+00
1.28724267930250E+01 3.65734284878700E+00 7.17719170630260E+00
1.41952350867230E+01 5.79769162858960E+00 1.06403487798030E+01
1.41952350867230E+01 5.79769162858960E+00 6.35965122019740E+00
1.06403487798030E+01 1.41952350867230E+01 5.79769162858960E+00
8.50000000000000E+00 1.50127755728280E+01 7.12049992228700E+00
6.35965122019740E+00 1.41952350867230E+01 5.79769162858960E+00
9.82280829369740E+00 1.28724267930250E+01 3.65734284878700E+00
7.17719170630260E+00 1.28724267930250E+01 3.65734284878700E+00
6.35965122019740E+00 2.80476491327730E+00 5.79769162858960E+00
8.50000000000000E+00 1.98722442717200E+00 7.12049992228700E+00
1.06403487798030E+01 2.80476491327730E+00 5.79769162858960E+00
9.82280829369740E+00 4.12757320697470E+00 3.65734284878700E+00
7.17719170630260E+00 4.12757320697470E+00 3.65734284878700E+00
1.33426571512130E+01 9.82280829369740E+00 1.28724267930250E+01
1.12023083714100E+01 1.06403487798030E+01 1.41952350867230E+01
1.12023083714100E+01 6.35965122019740E+00 1.41952350867230E+01
1.33426571512130E+01 7.17719170630260E+00 1.28724267930250E+01
9.87950007771300E+00 8.50000000000000E+00 1.50127755728280E+01
5.79769162858960E+00 1.06403487798030E+01 1.41952350867230E+01
3.65734284878700E+00 9.82280829369740E+00 1.28724267930250E+01
3.65734284878700E+00 7.17719170630260E+00 1.28724267930250E+01
5.79769162858960E+00 6.35965122019740E+00 1.41952350867230E+01
7.12049992228700E+00 8.50000000000000E+00 1.50127755728280E+01
1.33426571512130E+01 9.82280829369740E+00 4.12757320697470E+00
1.33426571512130E+01 7.17719170630260E+00 4.12757320697470E+00
1.12023083714100E+01 1.06403487798030E+01 2.80476491327730E+00
1.12023083714100E+01 6.35965122019740E+00 2.80476491327730E+00
9.87950007771300E+00 8.50000000000000E+00 1.98722442717200E+00
3.65734284878700E+00 9.82280829369740E+00 4.12757320697470E+00
3.65734284878700E+00 7.17719170630260E+00 4.12757320697470E+00
5.79769162858960E+00 1.06403487798030E+01 2.80476491327730E+00
5.79769162858960E+00 6.35965122019740E+00 2.80476491327730E+00
7.12049992228700E+00 8.50000000000000E+00 1.98722442717200E+00
Cartesian forces (hart/bohr); max,rms= 9.34859E-02 5.38905E-02 (free atoms)
-3.29363423574256E-02 6.30455421780063E-02 7.20821097724874E-02
6.69147063335705E-02 -1.69208053275118E-02 -1.38777878078145E-18
-3.29363423574256E-02 6.30455421780063E-02 -7.20821097724875E-02
1.38254483008229E-02 -1.46053940455334E-02 9.34858777605714E-02
1.38254483008229E-02 -1.46053940455334E-02 -9.34858777605714E-02
9.34858777605714E-02 1.38254483008229E-02 -1.46053940455334E-02
-9.34858777605714E-02 1.38254483008229E-02 -1.46053940455334E-02
2.31296463463574E-19 6.69147063335705E-02 -1.69208053275118E-02
7.20821097724874E-02 -3.29363423574256E-02 6.30455421780063E-02
-7.20821097724874E-02 -3.29363423574255E-02 6.30455421780063E-02
3.29363423574256E-02 6.30455421780063E-02 7.20821097724874E-02
-6.69147063335705E-02 -1.69208053275118E-02 -1.38777878078145E-18
3.29363423574256E-02 6.30455421780063E-02 -7.20821097724875E-02
-1.38254483008229E-02 -1.46053940455334E-02 9.34858777605715E-02
-1.38254483008229E-02 -1.46053940455334E-02 -9.34858777605714E-02
-6.69147063335705E-02 1.69208053275118E-02 -1.38777878078145E-18
3.29363423574256E-02 -6.30455421780063E-02 7.20821097724874E-02
3.29363423574256E-02 -6.30455421780063E-02 -7.20821097724874E-02
-1.38254483008229E-02 1.46053940455334E-02 9.34858777605714E-02
-1.38254483008229E-02 1.46053940455334E-02 -9.34858777605714E-02
-9.34858777605714E-02 -1.38254483008229E-02 -1.46053940455334E-02
9.34858777605714E-02 -1.38254483008229E-02 -1.46053940455334E-02
2.31296463463574E-19 -6.69147063335705E-02 -1.69208053275118E-02
7.20821097724874E-02 3.29363423574256E-02 6.30455421780063E-02
-7.20821097724874E-02 3.29363423574256E-02 6.30455421780063E-02
6.69147063335705E-02 1.69208053275118E-02 -1.38777878078145E-18
-3.29363423574256E-02 -6.30455421780063E-02 7.20821097724875E-02
-3.29363423574256E-02 -6.30455421780063E-02 -7.20821097724874E-02
1.38254483008229E-02 1.46053940455334E-02 9.34858777605714E-02
1.38254483008229E-02 1.46053940455334E-02 -9.34858777605715E-02
9.34858777605714E-02 1.38254483008229E-02 1.46053940455334E-02
2.31296463463574E-19 6.69147063335705E-02 1.69208053275118E-02
-9.34858777605714E-02 1.38254483008229E-02 1.46053940455334E-02
7.20821097724874E-02 -3.29363423574256E-02 -6.30455421780063E-02
-7.20821097724874E-02 -3.29363423574255E-02 -6.30455421780063E-02
-9.34858777605714E-02 -1.38254483008229E-02 1.46053940455334E-02
2.31296463463574E-19 -6.69147063335705E-02 1.69208053275118E-02
9.34858777605714E-02 -1.38254483008229E-02 1.46053940455334E-02
7.20821097724874E-02 3.29363423574255E-02 -6.30455421780063E-02
-7.20821097724874E-02 3.29363423574255E-02 -6.30455421780063E-02
6.30455421780063E-02 7.20821097724874E-02 -3.29363423574256E-02
-1.46053940455334E-02 9.34858777605714E-02 1.38254483008229E-02
-1.46053940455334E-02 -9.34858777605714E-02 1.38254483008229E-02
6.30455421780063E-02 -7.20821097724874E-02 -3.29363423574256E-02
-1.69208053275118E-02 -9.25185853854297E-19 6.69147063335705E-02
1.46053940455334E-02 9.34858777605714E-02 1.38254483008229E-02
-6.30455421780063E-02 7.20821097724874E-02 -3.29363423574256E-02
-6.30455421780063E-02 -7.20821097724874E-02 -3.29363423574256E-02
1.46053940455334E-02 -9.34858777605714E-02 1.38254483008229E-02
1.69208053275118E-02 -9.25185853854297E-19 6.69147063335705E-02
6.30455421780063E-02 7.20821097724874E-02 3.29363423574256E-02
6.30455421780063E-02 -7.20821097724874E-02 3.29363423574256E-02
-1.46053940455334E-02 9.34858777605714E-02 -1.38254483008229E-02
-1.46053940455334E-02 -9.34858777605714E-02 -1.38254483008229E-02
-1.69208053275118E-02 -9.25185853854297E-19 -6.69147063335705E-02
-6.30455421780063E-02 7.20821097724874E-02 3.29363423574256E-02
-6.30455421780063E-02 -7.20821097724874E-02 3.29363423574256E-02
1.46053940455334E-02 9.34858777605714E-02 -1.38254483008229E-02
1.46053940455334E-02 -9.34858777605714E-02 -1.38254483008229E-02
1.69208053275118E-02 -9.25185853854297E-19 -6.69147063335705E-02
fconv : at Broyd/MD step 0, gradients have not converged yet.
max grad (force/stress) = 9.3486E-02 > tolmxf= 5.0000E-04 ha/bohr (free
atoms)
BROYDEN STEP NUMBER 1
------------------------------------------------------
Cartesian coordinates (bohr)
1.28394904506677E+01 1.34057026933910E+01 9.89489040346984E+00
1.50796902791615E+01 9.86257927238544E+00 8.49999999999995E+00
1.28394904506677E+01 1.34057026933910E+01 7.10510959653006E+00
1.42090605350236E+01 1.11877029773646E+01 1.07338346575633E+01
1.42090605350236E+01 1.11877029773646E+01 6.26616534243658E+00
1.07338346575633E+01 1.42090605350236E+01 1.11877029773646E+01
6.26616534243658E+00 1.42090605350236E+01 1.11877029773646E+01
8.49999999999995E+00 1.50796902791615E+01 9.86257927238544E+00
9.89489040346984E+00 1.28394904506677E+01 1.34057026933910E+01
7.10510959653006E+00 1.28394904506677E+01 1.34057026933910E+01
4.16050954933223E+00 1.34057026933910E+01 9.89489040346984E+00
1.92030972083838E+00 9.86257927238544E+00 8.49999999999995E+00
4.16050954933223E+00 1.34057026933910E+01 7.10510959653006E+00
2.79093946497628E+00 1.11877029773646E+01 1.07338346575633E+01
2.79093946497628E+00 1.11877029773646E+01 6.26616534243658E+00
1.92030972083838E+00 7.13742072761446E+00 8.49999999999995E+00
4.16050954933223E+00 3.59429730660894E+00 9.89489040346984E+00
4.16050954933223E+00 3.59429730660894E+00 7.10510959653006E+00
2.79093946497628E+00 5.81229702263528E+00 1.07338346575633E+01
2.79093946497628E+00 5.81229702263528E+00 6.26616534243658E+00
6.26616534243658E+00 2.79093946497628E+00 1.11877029773646E+01
1.07338346575633E+01 2.79093946497628E+00 1.11877029773646E+01
8.49999999999995E+00 1.92030972083838E+00 9.86257927238544E+00
9.89489040346984E+00 4.16050954933223E+00 1.34057026933910E+01
7.10510959653006E+00 4.16050954933223E+00 1.34057026933910E+01
1.50796902791615E+01 7.13742072761446E+00 8.49999999999995E+00
1.28394904506677E+01 3.59429730660894E+00 9.89489040346984E+00
1.28394904506677E+01 3.59429730660894E+00 7.10510959653006E+00
1.42090605350236E+01 5.81229702263528E+00 1.07338346575633E+01
1.42090605350236E+01 5.81229702263528E+00 6.26616534243658E+00
1.07338346575633E+01 1.42090605350236E+01 5.81229702263528E+00
8.49999999999995E+00 1.50796902791615E+01 7.13742072761446E+00
6.26616534243658E+00 1.42090605350236E+01 5.81229702263528E+00
9.89489040346984E+00 1.28394904506677E+01 3.59429730660894E+00
7.10510959653006E+00 1.28394904506677E+01 3.59429730660894E+00
6.26616534243658E+00 2.79093946497628E+00 5.81229702263528E+00
8.49999999999995E+00 1.92030972083838E+00 7.13742072761446E+00
1.07338346575633E+01 2.79093946497628E+00 5.81229702263528E+00
9.89489040346984E+00 4.16050954933223E+00 3.59429730660894E+00
7.10510959653006E+00 4.16050954933223E+00 3.59429730660894E+00
1.34057026933910E+01 9.89489040346984E+00 1.28394904506677E+01
1.11877029773646E+01 1.07338346575633E+01 1.42090605350236E+01
1.11877029773646E+01 6.26616534243658E+00 1.42090605350236E+01
1.34057026933910E+01 7.10510959653006E+00 1.28394904506677E+01
9.86257927238544E+00 8.49999999999995E+00 1.50796902791615E+01
5.81229702263528E+00 1.07338346575633E+01 1.42090605350236E+01
3.59429730660894E+00 9.89489040346984E+00 1.28394904506677E+01
3.59429730660894E+00 7.10510959653006E+00 1.28394904506677E+01
5.81229702263528E+00 6.26616534243658E+00 1.42090605350236E+01
7.13742072761446E+00 8.49999999999995E+00 1.50796902791615E+01
1.34057026933910E+01 9.89489040346984E+00 4.16050954933223E+00
1.34057026933910E+01 7.10510959653006E+00 4.16050954933223E+00
1.11877029773646E+01 1.07338346575633E+01 2.79093946497628E+00
1.11877029773646E+01 6.26616534243658E+00 2.79093946497628E+00
9.86257927238544E+00 8.49999999999995E+00 1.92030972083838E+00
3.59429730660894E+00 9.89489040346984E+00 4.16050954933223E+00
3.59429730660894E+00 7.10510959653006E+00 4.16050954933223E+00
5.81229702263528E+00 1.07338346575633E+01 2.79093946497628E+00
5.81229702263528E+00 6.26616534243658E+00 2.79093946497628E+00
7.13742072761446E+00 8.49999999999995E+00 1.92030972083838E+00
Cartesian forces (hart/bohr); max,rms= 9.34859E-02 5.38905E-02 (free atoms)
-3.29363423574256E-02 6.30455421780063E-02 7.20821097724874E-02
6.69147063335705E-02 -1.69208053275118E-02 -1.38777878078145E-18
-3.29363423574256E-02 6.30455421780063E-02 -7.20821097724875E-02
1.38254483008229E-02 -1.46053940455334E-02 9.34858777605714E-02
1.38254483008229E-02 -1.46053940455334E-02 -9.34858777605714E-02
9.34858777605714E-02 1.38254483008229E-02 -1.46053940455334E-02
-9.34858777605714E-02 1.38254483008229E-02 -1.46053940455334E-02
2.31296463463574E-19 6.69147063335705E-02 -1.69208053275118E-02
7.20821097724874E-02 -3.29363423574256E-02 6.30455421780063E-02
-7.20821097724874E-02 -3.29363423574255E-02 6.30455421780063E-02
3.29363423574256E-02 6.30455421780063E-02 7.20821097724874E-02
-6.69147063335705E-02 -1.69208053275118E-02 -1.38777878078145E-18
3.29363423574256E-02 6.30455421780063E-02 -7.20821097724875E-02
-1.38254483008229E-02 -1.46053940455334E-02 9.34858777605715E-02
-1.38254483008229E-02 -1.46053940455334E-02 -9.34858777605714E-02
-6.69147063335705E-02 1.69208053275118E-02 -1.38777878078145E-18
3.29363423574256E-02 -6.30455421780063E-02 7.20821097724874E-02
3.29363423574256E-02 -6.30455421780063E-02 -7.20821097724874E-02
-1.38254483008229E-02 1.46053940455334E-02 9.34858777605714E-02
-1.38254483008229E-02 1.46053940455334E-02 -9.34858777605714E-02
-9.34858777605714E-02 -1.38254483008229E-02 -1.46053940455334E-02
9.34858777605714E-02 -1.38254483008229E-02 -1.46053940455334E-02
2.31296463463574E-19 -6.69147063335705E-02 -1.69208053275118E-02
7.20821097724874E-02 3.29363423574256E-02 6.30455421780063E-02
-7.20821097724874E-02 3.29363423574256E-02 6.30455421780063E-02
6.69147063335705E-02 1.69208053275118E-02 -1.38777878078145E-18
-3.29363423574256E-02 -6.30455421780063E-02 7.20821097724875E-02
-3.29363423574256E-02 -6.30455421780063E-02 -7.20821097724874E-02
1.38254483008229E-02 1.46053940455334E-02 9.34858777605714E-02
1.38254483008229E-02 1.46053940455334E-02 -9.34858777605715E-02
9.34858777605714E-02 1.38254483008229E-02 1.46053940455334E-02
2.31296463463574E-19 6.69147063335705E-02 1.69208053275118E-02
-9.34858777605714E-02 1.38254483008229E-02 1.46053940455334E-02
7.20821097724874E-02 -3.29363423574256E-02 -6.30455421780063E-02
-7.20821097724874E-02 -3.29363423574255E-02 -6.30455421780063E-02
-9.34858777605714E-02 -1.38254483008229E-02 1.46053940455334E-02
2.31296463463574E-19 -6.69147063335705E-02 1.69208053275118E-02
9.34858777605714E-02 -1.38254483008229E-02 1.46053940455334E-02
7.20821097724874E-02 3.29363423574255E-02 -6.30455421780063E-02
-7.20821097724874E-02 3.29363423574255E-02 -6.30455421780063E-02
6.30455421780063E-02 7.20821097724874E-02 -3.29363423574256E-02
-1.46053940455334E-02 9.34858777605714E-02 1.38254483008229E-02
-1.46053940455334E-02 -9.34858777605714E-02 1.38254483008229E-02
6.30455421780063E-02 -7.20821097724874E-02 -3.29363423574256E-02
-1.69208053275118E-02 -9.25185853854297E-19 6.69147063335705E-02
1.46053940455334E-02 9.34858777605714E-02 1.38254483008229E-02
-6.30455421780063E-02 7.20821097724874E-02 -3.29363423574256E-02
-6.30455421780063E-02 -7.20821097724874E-02 -3.29363423574256E-02
1.46053940455334E-02 -9.34858777605714E-02 1.38254483008229E-02
1.69208053275118E-02 -9.25185853854297E-19 6.69147063335705E-02
6.30455421780063E-02 7.20821097724874E-02 3.29363423574256E-02
6.30455421780063E-02 -7.20821097724874E-02 3.29363423574256E-02
-1.46053940455334E-02 9.34858777605714E-02 -1.38254483008229E-02
-1.46053940455334E-02 -9.34858777605714E-02 -1.38254483008229E-02
-1.69208053275118E-02 -9.25185853854297E-19 -6.69147063335705E-02
-6.30455421780063E-02 7.20821097724874E-02 3.29363423574256E-02
-6.30455421780063E-02 -7.20821097724874E-02 3.29363423574256E-02
1.46053940455334E-02 9.34858777605714E-02 -1.38254483008229E-02
1.46053940455334E-02 -9.34858777605714E-02 -1.38254483008229E-02
1.69208053275118E-02 -9.25185853854297E-19 -6.69147063335705E-02
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ewald : nr and ng are 3 and 15
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06612
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.68E-03 2.90E-03 2.90E-03 2.90E-03 2.20E-03 2.20E-03 3.03E-03
3.03E-03
res: 3.03E-03 1.97E-03 1.97E-03 2.00E-03 2.17E-03 2.17E-03 2.17E-03
2.25E-03
res: 2.37E-03 2.37E-03 1.44E-03 2.39E-03 2.39E-03 2.39E-03 2.33E-03
2.33E-03
res: 2.34E-03 1.78E-03 1.78E-03 1.78E-03 1.93E-03 1.94E-03 1.93E-03
2.40E-03
res: 2.40E-03 1.35E-03 1.34E-03 1.34E-03 1.94E-03 1.94E-03 1.79E-04
2.09E-04
res: 1.72E-04 2.72E-03 2.33E-03 2.33E-03 2.33E-03 5.71E-04 3.19E-04
3.19E-04
res: 3.19E-04 1.90E-03 1.90E-03 1.90E-03 3.13E-04 1.72E-03 1.72E-03
1.72E-03
res: 1.76E-03 1.76E-03 6.64E-04 6.64E-04 1.48E-03 1.48E-03 1.48E-03
1.13E-03
res: 1.13E-03 1.13E-03 1.83E-04 4.76E-04 4.76E-04 4.76E-04 1.43E-03
1.43E-03
res: 1.10E-03 1.39E-03 1.39E-03 1.39E-03 8.15E-04 8.15E-04 8.15E-04
8.85E-04
res: 8.88E-04 8.84E-04 2.23E-03 2.23E-03 2.23E-03 6.82E-04 6.86E-04
6.82E-04
res: 2.09E-03 2.09E-03 2.09E-03 2.21E-03 1.45E-03 1.45E-03 2.11E-03
2.11E-03
res: 2.11E-03 1.66E-03 1.66E-03 1.66E-03 2.43E-04 1.92E-03 1.92E-03
8.07E-04
res: 8.06E-04 3.26E-04 5.04E-04 5.03E-04 5.04E-04 5.72E-04 5.72E-04
5.72E-04
res: 6.84E-04 6.79E-04 6.85E-04 8.47E-04 8.50E-04 8.26E-04 5.58E-04
5.58E-04
res: 8.19E-04 7.17E-04 8.77E-04 1.03E-03 1.04E-03 1.05E-03 1.20E-03
3.05E-03
ene: -6.34E-01 -6.02E-01 -6.02E-01 -6.02E-01 -5.85E-01 -5.85E-01 -5.66E-01
-5.66E-01
ene: -5.66E-01 -5.24E-01 -5.24E-01 -5.24E-01 -5.09E-01 -5.00E-01 -5.00E-01
-5.00E-01
ene: -4.72E-01 -4.59E-01 -4.59E-01 -4.49E-01 -4.49E-01 -4.49E-01 -4.40E-01
-4.40E-01
ene: -4.40E-01 -3.86E-01 -3.86E-01 -3.80E-01 -3.80E-01 -3.80E-01 -3.59E-01
-3.59E-01
ene: -3.59E-01 -3.28E-01 -3.28E-01 -3.28E-01 -3.17E-01 -3.17E-01 -2.99E-01
-2.99E-01
ene: -2.99E-01 -2.71E-01 -2.64E-01 -2.64E-01 -2.64E-01 -2.13E-01 -2.05E-01
-2.05E-01
ene: -2.05E-01 -2.00E-01 -2.00E-01 -2.00E-01 -1.87E-01 -1.86E-01 -1.86E-01
-1.76E-01
ene: -1.76E-01 -1.76E-01 -1.66E-01 -1.66E-01 -1.66E-01 -1.44E-01 -1.44E-01
-1.26E-01
ene: -1.26E-01 -1.26E-01 -1.16E-01 -1.14E-01 -1.14E-01 -1.14E-01 -1.12E-01
-1.12E-01
ene: -1.12E-01 -1.07E-01 -1.07E-01 -1.07E-01 -9.63E-02 -9.63E-02 -9.63E-02
-7.66E-02
ene: -7.66E-02 -7.66E-02 -6.83E-02 -6.83E-02 -6.83E-02 -6.10E-02 -5.23E-02
-5.23E-02
ene: -5.23E-02 -4.95E-02 -4.95E-02 -4.95E-02 -2.30E-02 -2.30E-02 -2.30E-02
-2.26E-02
ene: -2.26E-02 -9.21E-03 -5.55E-03 -1.96E-03 -1.96E-03 -1.96E-03 -1.36E-03
-1.36E-03
ene: 9.87E-03 9.87E-03 9.87E-03 1.62E-02 1.62E-02 3.41E-02 3.41E-02
3.41E-02
ene: 8.30E-02 8.30E-02 8.30E-02 1.13E-01 1.13E-01 1.14E-01 1.14E-01
1.14E-01
ene: 1.50E-01 1.50E-01 1.51E-01 1.94E-01 1.94E-01 2.02E-01 2.03E-01
2.07E-01
res: 2.46E-06 1.60E-06 1.55E-06 1.66E-06 1.24E-06 1.25E-06 1.32E-06
9.53E-07
res: 8.54E-07 1.10E-06 1.22E-06 2.15E-06 3.61E-07 6.26E-07 6.36E-07
7.55E-07
res: 7.53E-07 3.72E-07 3.78E-07 8.74E-07 8.83E-07 8.83E-07 6.25E-07
6.25E-07
res: 6.88E-07 4.19E-07 4.19E-07 4.66E-07 4.91E-07 5.16E-07 1.78E-07
1.98E-07
res: 2.11E-07 1.94E-07 2.19E-07 6.13E-07 3.53E-07 3.62E-07 2.78E-07
2.80E-07
res: 3.46E-07 2.28E-07 1.23E-07 1.33E-07 5.15E-07 1.19E-07 1.45E-07
1.45E-07
res: 1.60E-07 2.12E-07 2.15E-07 2.27E-07 8.05E-08 1.70E-07 1.70E-07
1.55E-07
res: 1.59E-07 2.21E-07 3.19E-07 3.31E-07 4.71E-07 1.62E-07 1.73E-07
2.97E-07
res: 3.08E-07 3.89E-07 2.28E-07 3.66E-08 3.71E-08 3.68E-08 4.06E-07
4.19E-07
res: 4.69E-07 1.31E-07 1.32E-07 2.01E-07 2.91E-07 2.92E-07 2.99E-07
1.49E-07
res: 1.49E-07 1.74E-07 1.42E-06 1.41E-06 1.47E-06 2.23E-07 1.80E-07
1.68E-07
res: 2.58E-07 4.25E-07 4.64E-07 1.05E-06 4.69E-07 4.67E-07 5.23E-07
4.26E-08
res: 4.39E-08 1.97E-07 1.51E-07 4.21E-07 4.24E-07 4.18E-07 2.14E-07
2.13E-07
res: 2.22E-07 1.90E-07 3.23E-07 3.60E-07 6.39E-07 1.53E-06 1.54E-06
1.55E-06
res: 5.52E-06 5.59E-06 6.77E-06 9.04E-07 1.99E-06 5.91E-06 6.97E-07
7.08E-07
res: 2.16E-06 7.42E-06 3.11E-05 3.13E-06 2.56E-05 2.26E-05 1.29E-04
4.95E-04
ene: -6.34E-01 -6.02E-01 -6.02E-01 -6.02E-01 -5.85E-01 -5.85E-01 -5.67E-01
-5.67E-01
ene: -5.67E-01 -5.24E-01 -5.24E-01 -5.24E-01 -5.09E-01 -5.00E-01 -5.00E-01
-5.00E-01
ene: -4.72E-01 -4.59E-01 -4.59E-01 -4.49E-01 -4.49E-01 -4.49E-01 -4.40E-01
-4.40E-01
ene: -4.40E-01 -3.86E-01 -3.86E-01 -3.80E-01 -3.80E-01 -3.80E-01 -3.59E-01
-3.59E-01
ene: -3.59E-01 -3.28E-01 -3.28E-01 -3.28E-01 -3.17E-01 -3.17E-01 -2.99E-01
-2.99E-01
ene: -2.99E-01 -2.71E-01 -2.64E-01 -2.64E-01 -2.64E-01 -2.13E-01 -2.05E-01
-2.05E-01
ene: -2.05E-01 -2.00E-01 -2.00E-01 -2.00E-01 -1.87E-01 -1.86E-01 -1.86E-01
-1.76E-01
ene: -1.76E-01 -1.76E-01 -1.67E-01 -1.67E-01 -1.67E-01 -1.44E-01 -1.44E-01
-1.26E-01
ene: -1.26E-01 -1.26E-01 -1.16E-01 -1.14E-01 -1.14E-01 -1.14E-01 -1.12E-01
-1.12E-01
ene: -1.12E-01 -1.07E-01 -1.07E-01 -1.07E-01 -9.63E-02 -9.63E-02 -9.63E-02
-7.66E-02
ene: -7.66E-02 -7.66E-02 -6.84E-02 -6.84E-02 -6.84E-02 -6.10E-02 -5.23E-02
-5.23E-02
ene: -5.23E-02 -4.96E-02 -4.96E-02 -4.96E-02 -2.30E-02 -2.30E-02 -2.30E-02
-2.26E-02
ene: -2.26E-02 -9.22E-03 -5.56E-03 -1.99E-03 -1.99E-03 -1.99E-03 -1.38E-03
-1.38E-03
ene: 9.86E-03 9.86E-03 9.86E-03 1.62E-02 1.62E-02 3.40E-02 3.40E-02
3.40E-02
ene: 8.29E-02 8.29E-02 8.29E-02 1.13E-01 1.13E-01 1.13E-01 1.14E-01
1.14E-01
ene: 1.50E-01 1.50E-01 1.50E-01 1.94E-01 1.94E-01 2.02E-01 2.02E-01
2.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 136
eigenvalues (hartree) for 128 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.3373E-01 -6.0157E-01 -6.0157E-01 -6.0157E-01 -5.8545E-01 -5.8545E-01
-5.6650E-01 -5.6650E-01 -5.6650E-01 -5.2361E-01 -5.2361E-01 -5.2361E-01
-5.0943E-01 -4.9965E-01 -4.9965E-01 -4.9965E-01 -4.7178E-01 -4.5911E-01
-4.5911E-01 -4.4947E-01 -4.4947E-01 -4.4947E-01 -4.3994E-01 -4.3994E-01
-4.3994E-01 -3.8582E-01 -3.8582E-01 -3.8001E-01 -3.8001E-01 -3.8001E-01
-3.5947E-01 -3.5947E-01 -3.5947E-01 -3.2774E-01 -3.2774E-01 -3.2774E-01
-3.1745E-01 -3.1745E-01 -2.9900E-01 -2.9900E-01 -2.9900E-01 -2.7068E-01
-2.6399E-01 -2.6399E-01 -2.6399E-01 -2.1259E-01 -2.0517E-01 -2.0517E-01
-2.0517E-01 -1.9968E-01 -1.9968E-01 -1.9968E-01 -1.8689E-01 -1.8570E-01
-1.8570E-01 -1.7580E-01 -1.7580E-01 -1.7580E-01 -1.6650E-01 -1.6650E-01
-1.6650E-01 -1.4384E-01 -1.4384E-01 -1.2580E-01 -1.2580E-01 -1.2580E-01
-1.1616E-01 -1.1397E-01 -1.1397E-01 -1.1381E-01 -1.1219E-01 -1.1219E-01
-1.1219E-01 -1.0673E-01 -1.0673E-01 -1.0673E-01 -9.6282E-02 -9.6282E-02
-9.6282E-02 -7.6609E-02 -7.6609E-02 -7.6609E-02 -6.8380E-02 -6.8380E-02
-6.8380E-02 -6.1022E-02 -5.2310E-02 -5.2310E-02 -5.2310E-02 -4.9554E-02
-4.9553E-02 -4.9553E-02 -2.2973E-02 -2.2973E-02 -2.2973E-02 -2.2570E-02
-2.2570E-02 -9.2210E-03 -5.5584E-03 -1.9872E-03 -1.9872E-03 -1.9872E-03
-1.3799E-03 -1.3799E-03 9.8553E-03 9.8553E-03 9.8553E-03 1.6193E-02
1.6193E-02 3.4036E-02 3.4036E-02 3.4036E-02 8.2888E-02 8.2888E-02
8.2889E-02 1.1343E-01 1.1344E-01 1.1344E-01 1.1409E-01 1.1409E-01
1.5028E-01 1.5029E-01 1.5032E-01 1.9430E-01 1.9435E-01 2.0186E-01
2.0208E-01 2.0411E-01
,Min el dens= 3.2060E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.5177E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 1 -353.51519357140 -3.535E+02 4.950E-04 4.051E+01 7.964E-02
6.020E-02
scprqt: <Vxc>= -3.1573079E-01 hartree
scfcge:
scfcge:istep-iline_cge-ilinmin lambda etot resid
scfcge: actual 1-0-0 0.0000E+00 -3.535151935714E+02 1.0127E+01
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.71E-04 1.91E-04 1.91E-04 1.91E-04 1.25E-04 1.25E-04 1.99E-04
1.99E-04
res: 1.99E-04 1.66E-04 1.66E-04 1.65E-04 1.50E-04 1.73E-04 1.73E-04
1.73E-04
res: 6.86E-05 1.32E-04 1.32E-04 1.95E-04 1.95E-04 1.95E-04 1.93E-04
1.93E-04
res: 1.93E-04 1.75E-04 1.75E-04 1.80E-04 1.80E-04 1.80E-04 1.19E-04
1.19E-04
res: 1.18E-04 1.02E-04 1.02E-04 1.02E-04 1.33E-04 1.33E-04 1.80E-04
1.80E-04
res: 1.80E-04 1.76E-04 1.13E-05 1.13E-05 1.14E-05 1.62E-05 2.36E-05
2.36E-05
res: 2.37E-05 1.09E-04 1.09E-04 1.08E-04 1.59E-05 1.11E-04 1.11E-04
1.20E-04
res: 1.20E-04 1.20E-04 1.08E-04 1.08E-04 1.08E-04 2.27E-05 2.27E-05
1.51E-05
res: 1.51E-05 1.50E-05 5.93E-05 9.04E-05 9.04E-05 2.71E-05 1.08E-05
1.08E-05
res: 1.08E-05 1.15E-04 1.15E-04 1.15E-04 1.55E-04 1.55E-04 1.55E-04
4.36E-05
res: 4.36E-05 4.36E-05 9.47E-06 9.47E-06 9.48E-06 1.76E-04 9.20E-05
9.20E-05
res: 9.20E-05 5.98E-05 5.97E-05 5.97E-05 8.46E-05 8.46E-05 8.46E-05
5.52E-05
res: 5.52E-05 1.67E-05 2.34E-06 4.88E-05 4.88E-05 4.88E-05 8.43E-05
8.43E-05
res: 2.03E-05 2.03E-05 2.03E-05 1.90E-05 1.90E-05 9.38E-06 9.40E-06
9.40E-06
res: 1.67E-05 1.67E-05 1.71E-05 2.17E-05 2.20E-05 2.27E-05 1.01E-05
1.01E-05
res: 3.16E-05 3.33E-05 3.32E-05 2.65E-05 3.37E-05 2.38E-05 4.24E-05
3.18E-04
ene: -6.31E-01 -5.98E-01 -5.98E-01 -5.98E-01 -5.86E-01 -5.86E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.98E-01 -4.92E-01 -4.92E-01
-4.92E-01
ene: -4.68E-01 -4.57E-01 -4.57E-01 -4.44E-01 -4.44E-01 -4.44E-01 -4.30E-01
-4.30E-01
ene: -4.30E-01 -3.76E-01 -3.76E-01 -3.76E-01 -3.74E-01 -3.74E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.23E-01 -3.23E-01 -3.23E-01 -3.11E-01 -3.11E-01 -2.86E-01
-2.86E-01
ene: -2.86E-01 -2.68E-01 -2.67E-01 -2.67E-01 -2.67E-01 -2.10E-01 -2.05E-01
-2.05E-01
ene: -2.05E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.86E-01 -1.82E-01 -1.82E-01
-1.74E-01
ene: -1.74E-01 -1.74E-01 -1.59E-01 -1.59E-01 -1.59E-01 -1.45E-01 -1.45E-01
-1.23E-01
ene: -1.23E-01 -1.23E-01 -1.15E-01 -1.13E-01 -1.12E-01 -1.12E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -1.01E-01 -1.01E-01 -1.01E-01 -8.86E-02 -8.86E-02 -8.86E-02
-7.57E-02
ene: -7.57E-02 -7.57E-02 -6.45E-02 -6.45E-02 -6.45E-02 -5.51E-02 -4.99E-02
-4.99E-02
ene: -4.99E-02 -4.76E-02 -4.76E-02 -4.76E-02 -2.04E-02 -2.04E-02 -2.04E-02
-1.99E-02
ene: -1.99E-02 -8.36E-03 4.22E-04 4.22E-04 5.91E-04 7.08E-04 7.08E-04
7.08E-04
ene: 1.32E-02 1.32E-02 1.32E-02 1.88E-02 1.88E-02 3.87E-02 3.87E-02
3.87E-02
ene: 8.75E-02 8.75E-02 8.75E-02 1.13E-01 1.13E-01 1.13E-01 1.20E-01
1.20E-01
ene: 1.52E-01 1.52E-01 1.52E-01 1.97E-01 1.97E-01 2.04E-01 2.04E-01
2.05E-01
res: 8.76E-08 2.94E-08 2.97E-08 2.97E-08 1.40E-08 1.45E-08 1.19E-08
1.29E-08
res: 1.33E-08 6.56E-09 8.00E-09 1.08E-08 2.96E-09 1.39E-08 1.42E-08
1.49E-08
res: 6.44E-09 5.09E-09 5.33E-09 8.89E-09 8.92E-09 9.09E-09 7.01E-09
7.04E-09
res: 7.40E-09 3.36E-09 3.44E-09 3.86E-09 4.16E-09 4.16E-09 2.20E-09
2.22E-09
res: 5.27E-09 1.78E-09 1.79E-09 1.82E-09 1.33E-09 1.36E-09 3.45E-09
3.43E-09
res: 3.44E-09 1.92E-09 8.77E-10 8.87E-10 1.29E-09 3.17E-10 1.42E-09
1.43E-09
res: 1.60E-09 8.30E-10 8.35E-10 1.14E-09 1.94E-09 9.79E-10 9.80E-10
6.44E-10
res: 6.47E-10 6.37E-10 7.79E-10 7.92E-10 7.69E-10 1.47E-09 1.63E-09
5.55E-10
res: 5.21E-10 1.59E-09 1.45E-09 3.90E-10 5.84E-10 6.91E-10 4.09E-09
4.14E-09
res: 4.20E-09 1.50E-09 1.51E-09 1.66E-09 1.44E-09 1.45E-09 1.53E-09
1.73E-09
res: 1.73E-09 1.79E-09 4.78E-09 4.78E-09 4.73E-09 8.64E-10 2.19E-09
2.22E-09
res: 2.38E-09 2.50E-09 2.72E-09 3.01E-09 7.32E-09 7.35E-09 7.83E-09
2.87E-10
res: 3.00E-10 1.26E-09 9.96E-10 9.96E-10 1.78E-09 3.28E-09 3.32E-09
3.33E-09
res: 6.45E-09 6.89E-09 6.67E-09 7.55E-10 2.24E-09 2.16E-08 2.16E-08
2.37E-08
res: 4.83E-08 4.83E-08 4.95E-08 2.76E-08 5.39E-08 1.00E-07 5.88E-09
5.89E-09
res: 1.10E-07 2.16E-07 5.02E-07 9.60E-07 4.37E-06 1.68E-06 1.15E-05
7.61E-05
ene: -6.31E-01 -5.98E-01 -5.98E-01 -5.98E-01 -5.86E-01 -5.86E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.98E-01 -4.92E-01 -4.92E-01
-4.92E-01
ene: -4.68E-01 -4.57E-01 -4.57E-01 -4.44E-01 -4.44E-01 -4.44E-01 -4.30E-01
-4.30E-01
ene: -4.30E-01 -3.76E-01 -3.76E-01 -3.76E-01 -3.74E-01 -3.74E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.23E-01 -3.23E-01 -3.23E-01 -3.11E-01 -3.11E-01 -2.86E-01
-2.86E-01
ene: -2.86E-01 -2.68E-01 -2.67E-01 -2.67E-01 -2.67E-01 -2.10E-01 -2.05E-01
-2.05E-01
ene: -2.05E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.86E-01 -1.82E-01 -1.82E-01
-1.74E-01
ene: -1.74E-01 -1.74E-01 -1.59E-01 -1.59E-01 -1.59E-01 -1.45E-01 -1.45E-01
-1.23E-01
ene: -1.23E-01 -1.23E-01 -1.15E-01 -1.13E-01 -1.12E-01 -1.12E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -1.01E-01 -1.01E-01 -1.01E-01 -8.86E-02 -8.86E-02 -8.86E-02
-7.57E-02
ene: -7.57E-02 -7.57E-02 -6.45E-02 -6.45E-02 -6.45E-02 -5.51E-02 -4.99E-02
-4.99E-02
ene: -4.99E-02 -4.76E-02 -4.76E-02 -4.76E-02 -2.04E-02 -2.04E-02 -2.04E-02
-1.99E-02
ene: -1.99E-02 -8.36E-03 4.22E-04 4.22E-04 5.90E-04 7.08E-04 7.08E-04
7.08E-04
ene: 1.32E-02 1.32E-02 1.32E-02 1.88E-02 1.88E-02 3.87E-02 3.87E-02
3.87E-02
ene: 8.75E-02 8.75E-02 8.75E-02 1.13E-01 1.13E-01 1.13E-01 1.20E-01
1.20E-01
ene: 1.52E-01 1.52E-01 1.52E-01 1.97E-01 1.97E-01 2.04E-01 2.04E-01
2.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 144
eigenvalues (hartree) for 128 bands
after 3 non-SCF iterations with 4 CG line minimizations
-6.3116E-01 -5.9794E-01 -5.9794E-01 -5.9794E-01 -5.8577E-01 -5.8577E-01
-5.6141E-01 -5.6141E-01 -5.6141E-01 -5.2551E-01 -5.2551E-01 -5.2551E-01
-4.9762E-01 -4.9220E-01 -4.9220E-01 -4.9220E-01 -4.6819E-01 -4.5693E-01
-4.5693E-01 -4.4433E-01 -4.4433E-01 -4.4433E-01 -4.2950E-01 -4.2950E-01
-4.2950E-01 -3.7590E-01 -3.7590E-01 -3.7590E-01 -3.7370E-01 -3.7370E-01
-3.5733E-01 -3.5733E-01 -3.5733E-01 -3.2277E-01 -3.2277E-01 -3.2277E-01
-3.1092E-01 -3.1092E-01 -2.8639E-01 -2.8639E-01 -2.8639E-01 -2.6797E-01
-2.6713E-01 -2.6713E-01 -2.6713E-01 -2.0963E-01 -2.0518E-01 -2.0518E-01
-2.0518E-01 -1.9625E-01 -1.9625E-01 -1.9625E-01 -1.8648E-01 -1.8180E-01
-1.8180E-01 -1.7395E-01 -1.7395E-01 -1.7395E-01 -1.5859E-01 -1.5859E-01
-1.5859E-01 -1.4483E-01 -1.4483E-01 -1.2348E-01 -1.2348E-01 -1.2348E-01
-1.1462E-01 -1.1292E-01 -1.1245E-01 -1.1245E-01 -1.0926E-01 -1.0926E-01
-1.0926E-01 -1.0087E-01 -1.0087E-01 -1.0087E-01 -8.8577E-02 -8.8577E-02
-8.8577E-02 -7.5673E-02 -7.5673E-02 -7.5673E-02 -6.4542E-02 -6.4542E-02
-6.4542E-02 -5.5054E-02 -4.9948E-02 -4.9948E-02 -4.9948E-02 -4.7552E-02
-4.7552E-02 -4.7552E-02 -2.0436E-02 -2.0436E-02 -2.0436E-02 -1.9929E-02
-1.9929E-02 -8.3567E-03 4.2206E-04 4.2206E-04 5.9048E-04 7.0818E-04
7.0818E-04 7.0818E-04 1.3237E-02 1.3237E-02 1.3237E-02 1.8830E-02
1.8830E-02 3.8683E-02 3.8683E-02 3.8683E-02 8.7543E-02 8.7543E-02
8.7543E-02 1.1312E-01 1.1312E-01 1.1312E-01 1.2027E-01 1.2027E-01
1.5248E-01 1.5248E-01 1.5248E-01 1.9678E-01 1.9679E-01 2.0369E-01
2.0372E-01 2.0410E-01
,Min el dens= 3.1258E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.4267E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 2 -353.56411695728 -4.892E-02 7.607E-05 5.366E+00 2.574E-02
5.274E-02
scprqt: <Vxc>= -3.1615796E-01 hartree
findmin : lambda_predict 1.0065E+00 etotal_predict -3.5356464868E+02
scfcge: actual 2-0-1 9.0221E-01 -3.535641169573E+02 1.3414E+00
scfcge: predict 1.0065E+00 not close enough => continue minim.
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.21E-06 2.48E-06 2.48E-06 2.48E-06 1.53E-06 1.54E-06 2.63E-06
2.63E-06
res: 2.63E-06 1.81E-06 1.81E-06 1.81E-06 2.05E-06 2.22E-06 2.22E-06
2.22E-06
res: 9.17E-07 1.65E-06 1.65E-06 2.56E-06 2.56E-06 2.56E-06 2.39E-06
2.39E-06
res: 2.39E-06 2.26E-06 2.26E-06 2.26E-06 2.44E-06 2.44E-06 1.45E-06
1.45E-06
res: 1.45E-06 1.46E-06 1.46E-06 1.46E-06 1.75E-06 1.75E-06 2.23E-06
2.23E-06
res: 2.23E-06 2.37E-06 2.00E-07 2.00E-07 2.00E-07 2.27E-07 3.19E-07
3.19E-07
res: 3.19E-07 1.50E-06 1.50E-06 1.50E-06 2.12E-07 1.59E-06 1.59E-06
1.60E-06
res: 1.60E-06 1.60E-06 1.37E-06 1.37E-06 1.37E-06 2.72E-07 2.72E-07
2.12E-07
res: 2.12E-07 2.12E-07 8.29E-07 3.01E-07 1.28E-06 1.28E-06 1.56E-07
1.56E-07
res: 1.56E-07 1.53E-06 1.53E-06 1.53E-06 1.99E-06 1.99E-06 1.99E-06
7.47E-07
res: 7.47E-07 7.47E-07 1.21E-07 1.21E-07 1.21E-07 2.33E-06 9.36E-07
9.36E-07
res: 9.36E-07 1.19E-06 1.19E-06 1.19E-06 1.23E-06 1.23E-06 1.23E-06
7.71E-07
res: 7.71E-07 2.21E-07 1.23E-06 1.23E-06 3.01E-08 7.14E-07 7.14E-07
7.14E-07
res: 2.67E-07 2.67E-07 2.68E-07 2.51E-07 2.51E-07 1.37E-07 1.37E-07
1.37E-07
res: 2.11E-07 2.11E-07 2.14E-07 2.86E-07 2.87E-07 2.90E-07 1.45E-07
1.45E-07
res: 4.29E-07 4.36E-07 4.39E-07 3.88E-07 7.19E-07 5.32E-07 3.36E-06
4.42E-05
ene: -6.31E-01 -5.98E-01 -5.98E-01 -5.98E-01 -5.86E-01 -5.86E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.97E-01 -4.92E-01 -4.92E-01
-4.92E-01
ene: -4.68E-01 -4.57E-01 -4.57E-01 -4.44E-01 -4.44E-01 -4.44E-01 -4.29E-01
-4.29E-01
ene: -4.29E-01 -3.76E-01 -3.76E-01 -3.76E-01 -3.73E-01 -3.73E-01 -3.58E-01
-3.58E-01
ene: -3.58E-01 -3.23E-01 -3.23E-01 -3.23E-01 -3.11E-01 -3.11E-01 -2.85E-01
-2.85E-01
ene: -2.85E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.10E-01 -2.06E-01
-2.06E-01
ene: -2.06E-01 -1.96E-01 -1.96E-01 -1.96E-01 -1.87E-01 -1.82E-01 -1.82E-01
-1.74E-01
ene: -1.74E-01 -1.74E-01 -1.58E-01 -1.58E-01 -1.58E-01 -1.45E-01 -1.45E-01
-1.24E-01
ene: -1.24E-01 -1.24E-01 -1.15E-01 -1.13E-01 -1.13E-01 -1.13E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -1.01E-01 -1.01E-01 -1.01E-01 -8.81E-02 -8.81E-02 -8.81E-02
-7.60E-02
ene: -7.60E-02 -7.60E-02 -6.46E-02 -6.46E-02 -6.46E-02 -5.48E-02 -5.02E-02
-5.02E-02
ene: -5.02E-02 -4.78E-02 -4.78E-02 -4.78E-02 -2.06E-02 -2.06E-02 -2.06E-02
-2.01E-02
ene: -2.01E-02 -8.75E-03 1.60E-04 1.60E-04 5.47E-04 5.47E-04 5.47E-04
7.98E-04
ene: 1.31E-02 1.31E-02 1.31E-02 1.86E-02 1.86E-02 3.87E-02 3.87E-02
3.87E-02
ene: 8.76E-02 8.76E-02 8.76E-02 1.13E-01 1.13E-01 1.13E-01 1.20E-01
1.20E-01
ene: 1.52E-01 1.52E-01 1.52E-01 1.97E-01 1.97E-01 2.03E-01 2.03E-01
2.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 152
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3142E-01 -5.9810E-01 -5.9810E-01 -5.9810E-01 -5.8636E-01 -5.8636E-01
-5.6143E-01 -5.6143E-01 -5.6143E-01 -5.2634E-01 -5.2634E-01 -5.2634E-01
-4.9680E-01 -4.9185E-01 -4.9185E-01 -4.9185E-01 -4.6828E-01 -4.5722E-01
-4.5722E-01 -4.4433E-01 -4.4433E-01 -4.4433E-01 -4.2881E-01 -4.2881E-01
-4.2881E-01 -3.7603E-01 -3.7603E-01 -3.7603E-01 -3.7290E-01 -3.7290E-01
-3.5759E-01 -3.5759E-01 -3.5759E-01 -3.2260E-01 -3.2260E-01 -3.2260E-01
-3.1063E-01 -3.1063E-01 -2.8540E-01 -2.8540E-01 -2.8540E-01 -2.6812E-01
-2.6799E-01 -2.6799E-01 -2.6799E-01 -2.0981E-01 -2.0569E-01 -2.0569E-01
-2.0569E-01 -1.9632E-01 -1.9632E-01 -1.9632E-01 -1.8695E-01 -1.8180E-01
-1.8180E-01 -1.7428E-01 -1.7428E-01 -1.7428E-01 -1.5810E-01 -1.5810E-01
-1.5810E-01 -1.4546E-01 -1.4546E-01 -1.2371E-01 -1.2371E-01 -1.2371E-01
-1.1490E-01 -1.1338E-01 -1.1276E-01 -1.1276E-01 -1.0943E-01 -1.0943E-01
-1.0943E-01 -1.0070E-01 -1.0070E-01 -1.0070E-01 -8.8147E-02 -8.8147E-02
-8.8147E-02 -7.6035E-02 -7.6035E-02 -7.6035E-02 -6.4594E-02 -6.4594E-02
-6.4594E-02 -5.4786E-02 -5.0195E-02 -5.0195E-02 -5.0195E-02 -4.7792E-02
-4.7792E-02 -4.7792E-02 -2.0613E-02 -2.0613E-02 -2.0613E-02 -2.0100E-02
-2.0100E-02 -8.7498E-03 1.5961E-04 1.5961E-04 5.4745E-04 5.4745E-04
5.4745E-04 7.9794E-04 1.3126E-02 1.3126E-02 1.3126E-02 1.8634E-02
1.8634E-02 3.8709E-02 3.8709E-02 3.8709E-02 8.7569E-02 8.7569E-02
8.7569E-02 1.1259E-01 1.1259E-01 1.1259E-01 1.2047E-01 1.2047E-01
1.5223E-01 1.5223E-01 1.5223E-01 1.9657E-01 1.9657E-01 2.0342E-01
2.0343E-01 2.0359E-01
,Min el dens= 3.1130E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.4160E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 3 -353.56467026868 -5.533E-04 4.419E-05 5.905E+00 3.083E-03
5.178E-02
scprqt: <Vxc>= -3.1621313E-01 hartree
findmin : lambda_predict 1.0068E+00 etotal_predict -3.5356467027E+02
scfcge: actual 3-0-2 1.0065E+00 -3.535646702687E+02 1.4762E+00
scfcge: predict 1.0068E+00 suff. close => next line, ilinear= 0
scfcge:
scfcge: start 3-1-0 0.0000E+00 -3.535646702687E+02 1.4762E+00
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.27E-05 9.44E-06 9.44E-06 9.44E-06 1.26E-05 1.26E-05 6.58E-06
6.58E-06
res: 6.58E-06 1.05E-05 1.05E-05 1.05E-05 5.44E-06 1.07E-05 1.07E-05
1.07E-05
res: 2.28E-05 1.87E-05 1.87E-05 6.87E-06 6.87E-06 6.87E-06 5.88E-06
5.88E-06
res: 5.88E-06 1.06E-05 1.06E-05 1.06E-05 4.91E-06 4.91E-06 1.62E-05
1.62E-05
res: 1.62E-05 1.18E-05 1.18E-05 1.18E-05 1.64E-05 1.64E-05 3.69E-06
3.69E-06
res: 3.69E-06 6.31E-06 8.27E-06 8.27E-06 8.27E-06 5.27E-06 7.39E-06
7.39E-06
res: 7.39E-06 1.48E-05 1.48E-05 1.48E-05 1.36E-05 5.02E-06 5.02E-06
9.06E-06
res: 9.06E-06 9.06E-06 8.35E-06 8.35E-06 8.35E-06 1.27E-05 1.27E-05
8.15E-06
res: 8.15E-06 8.15E-06 1.48E-05 4.27E-06 1.68E-05 1.68E-05 6.40E-06
6.40E-06
res: 6.40E-06 4.49E-06 4.49E-06 4.49E-06 6.63E-06 6.63E-06 6.63E-06
6.39E-06
res: 6.39E-06 6.39E-06 2.04E-06 2.04E-06 2.04E-06 2.54E-06 1.13E-05
1.13E-05
res: 1.13E-05 1.07E-05 1.07E-05 1.07E-05 7.41E-06 7.41E-06 7.41E-06
1.11E-05
res: 1.11E-05 1.34E-05 3.88E-06 3.88E-06 1.22E-05 1.22E-05 1.22E-05
2.99E-07
res: 8.61E-06 8.61E-06 8.61E-06 1.18E-05 1.18E-05 1.10E-06 1.10E-06
1.10E-06
res: 1.65E-06 1.65E-06 1.65E-06 1.47E-05 1.47E-05 1.47E-05 9.18E-07
9.18E-07
res: 8.89E-06 8.91E-06 8.89E-06 8.72E-06 8.86E-06 1.14E-05 1.28E-05
2.34E-05
ene: -6.29E-01 -5.97E-01 -5.97E-01 -5.97E-01 -5.82E-01 -5.82E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.25E-01 -5.25E-01 -5.25E-01 -4.97E-01 -4.89E-01 -4.89E-01
-4.89E-01
ene: -4.64E-01 -4.56E-01 -4.56E-01 -4.43E-01 -4.43E-01 -4.43E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.73E-01 -3.73E-01 -3.73E-01 -3.72E-01 -3.72E-01 -3.56E-01
-3.56E-01
ene: -3.56E-01 -3.20E-01 -3.20E-01 -3.20E-01 -3.07E-01 -3.07E-01 -2.83E-01
-2.83E-01
ene: -2.83E-01 -2.67E-01 -2.67E-01 -2.67E-01 -2.65E-01 -2.12E-01 -2.04E-01
-2.04E-01
ene: -2.04E-01 -1.94E-01 -1.94E-01 -1.94E-01 -1.85E-01 -1.81E-01 -1.81E-01
-1.72E-01
ene: -1.72E-01 -1.72E-01 -1.56E-01 -1.56E-01 -1.56E-01 -1.41E-01 -1.41E-01
-1.24E-01
ene: -1.24E-01 -1.24E-01 -1.11E-01 -1.11E-01 -1.10E-01 -1.10E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -9.93E-02 -9.93E-02 -9.93E-02 -8.70E-02 -8.70E-02 -8.70E-02
-7.43E-02
ene: -7.43E-02 -7.43E-02 -6.46E-02 -6.46E-02 -6.46E-02 -5.30E-02 -4.86E-02
-4.86E-02
ene: -4.86E-02 -4.54E-02 -4.54E-02 -4.54E-02 -2.02E-02 -2.02E-02 -1.94E-02
-1.94E-02
ene: -1.94E-02 -4.67E-03 7.32E-04 1.04E-03 1.04E-03 1.04E-03 2.67E-03
2.67E-03
ene: 1.50E-02 1.50E-02 1.50E-02 1.95E-02 1.95E-02 3.89E-02 3.89E-02
3.89E-02
ene: 8.88E-02 8.88E-02 8.88E-02 1.16E-01 1.16E-01 1.16E-01 1.21E-01
1.21E-01
ene: 1.54E-01 1.54E-01 1.54E-01 1.99E-01 1.99E-01 2.06E-01 2.06E-01
2.06E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 160
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.2923E-01 -5.9687E-01 -5.9687E-01 -5.9687E-01 -5.8208E-01 -5.8208E-01
-5.6103E-01 -5.6103E-01 -5.6103E-01 -5.2485E-01 -5.2485E-01 -5.2485E-01
-4.9661E-01 -4.8927E-01 -4.8927E-01 -4.8927E-01 -4.6356E-01 -4.5578E-01
-4.5578E-01 -4.4310E-01 -4.4310E-01 -4.4310E-01 -4.2716E-01 -4.2716E-01
-4.2716E-01 -3.7327E-01 -3.7327E-01 -3.7327E-01 -3.7154E-01 -3.7154E-01
-3.5629E-01 -3.5629E-01 -3.5629E-01 -3.2033E-01 -3.2033E-01 -3.2033E-01
-3.0662E-01 -3.0662E-01 -2.8333E-01 -2.8333E-01 -2.8333E-01 -2.6748E-01
-2.6748E-01 -2.6748E-01 -2.6510E-01 -2.1157E-01 -2.0395E-01 -2.0395E-01
-2.0395E-01 -1.9427E-01 -1.9427E-01 -1.9427E-01 -1.8478E-01 -1.8094E-01
-1.8094E-01 -1.7158E-01 -1.7158E-01 -1.7158E-01 -1.5574E-01 -1.5574E-01
-1.5574E-01 -1.4119E-01 -1.4119E-01 -1.2442E-01 -1.2442E-01 -1.2442E-01
-1.1092E-01 -1.1091E-01 -1.0982E-01 -1.0982E-01 -1.0904E-01 -1.0904E-01
-1.0904E-01 -9.9317E-02 -9.9317E-02 -9.9317E-02 -8.7021E-02 -8.7021E-02
-8.7021E-02 -7.4255E-02 -7.4255E-02 -7.4255E-02 -6.4568E-02 -6.4568E-02
-6.4568E-02 -5.3035E-02 -4.8580E-02 -4.8580E-02 -4.8580E-02 -4.5408E-02
-4.5408E-02 -4.5408E-02 -2.0171E-02 -2.0171E-02 -1.9446E-02 -1.9446E-02
-1.9446E-02 -4.6719E-03 7.3205E-04 1.0434E-03 1.0434E-03 1.0434E-03
2.6709E-03 2.6709E-03 1.4975E-02 1.4975E-02 1.4975E-02 1.9519E-02
1.9519E-02 3.8927E-02 3.8927E-02 3.8927E-02 8.8818E-02 8.8818E-02
8.8818E-02 1.1565E-01 1.1565E-01 1.1565E-01 1.2097E-01 1.2097E-01
1.5406E-01 1.5406E-01 1.5406E-01 1.9874E-01 1.9874E-01 2.0574E-01
2.0575E-01 2.0581E-01
,Min el dens= 3.0396E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.4007E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 4 -353.56670961540 -2.039E-03 2.343E-05 3.946E+00 4.455E-03
5.092E-02
scprqt: <Vxc>= -3.1651346E-01 hartree
nlinear, ilinear 0 0
compute new search direction
scfcge: actual 4-1-off 9.0221E-01 -3.535667096154E+02 9.8639E-01, end=2
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.70E-06 2.29E-06 2.29E-06 2.29E-06 2.21E-06 2.21E-06 1.70E-06
1.70E-06
res: 1.70E-06 2.11E-06 2.11E-06 2.11E-06 8.07E-07 2.62E-06 2.62E-06
2.62E-06
res: 3.14E-06 2.24E-06 2.24E-06 2.04E-06 2.04E-06 2.04E-06 1.71E-06
1.71E-06
res: 1.71E-06 2.57E-06 2.57E-06 2.57E-06 1.17E-06 1.17E-06 2.07E-06
2.07E-06
res: 2.07E-06 2.32E-06 2.32E-06 2.32E-06 3.01E-06 3.01E-06 1.24E-06
1.24E-06
res: 1.24E-06 1.51E-06 1.51E-06 1.51E-06 2.15E-06 7.51E-07 1.44E-06
1.44E-06
res: 1.44E-06 2.27E-06 2.27E-06 2.27E-06 2.23E-06 8.28E-07 8.28E-07
1.90E-06
res: 1.90E-06 1.90E-06 1.98E-06 1.98E-06 1.98E-06 2.13E-06 2.13E-06
1.25E-06
res: 1.25E-06 1.25E-06 9.41E-07 1.79E-06 3.17E-06 3.17E-06 9.84E-07
9.84E-07
res: 9.84E-07 6.17E-07 6.17E-07 6.17E-07 1.35E-06 1.35E-06 1.35E-06
1.26E-06
res: 1.26E-06 1.26E-06 4.09E-07 4.09E-07 4.09E-07 7.44E-07 1.62E-06
1.62E-06
res: 1.62E-06 2.02E-06 2.02E-06 2.02E-06 1.57E-06 1.57E-06 1.14E-06
1.14E-06
res: 1.14E-06 2.29E-06 5.52E-08 1.84E-06 1.84E-06 1.84E-06 1.19E-06
1.19E-06
res: 1.36E-06 1.36E-06 1.36E-06 1.84E-06 1.84E-06 1.68E-07 1.68E-07
1.68E-07
res: 3.61E-07 3.62E-07 3.65E-07 2.26E-06 2.26E-06 2.26E-06 1.21E-07
1.21E-07
res: 1.72E-06 1.72E-06 1.73E-06 1.26E-06 1.34E-06 1.62E-06 2.32E-06
1.03E-05
ene: -6.30E-01 -5.97E-01 -5.97E-01 -5.97E-01 -5.84E-01 -5.84E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.96E-01 -4.90E-01 -4.90E-01
-4.90E-01
ene: -4.65E-01 -4.57E-01 -4.57E-01 -4.44E-01 -4.44E-01 -4.44E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.74E-01 -3.74E-01 -3.74E-01 -3.71E-01 -3.71E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.21E-01 -3.21E-01 -3.21E-01 -3.08E-01 -3.08E-01 -2.83E-01
-2.83E-01
ene: -2.83E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.66E-01 -2.11E-01 -2.05E-01
-2.05E-01
ene: -2.05E-01 -1.95E-01 -1.95E-01 -1.95E-01 -1.86E-01 -1.81E-01 -1.81E-01
-1.73E-01
ene: -1.73E-01 -1.73E-01 -1.56E-01 -1.56E-01 -1.56E-01 -1.43E-01 -1.43E-01
-1.24E-01
ene: -1.24E-01 -1.24E-01 -1.13E-01 -1.12E-01 -1.11E-01 -1.11E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -9.97E-02 -9.97E-02 -9.97E-02 -8.71E-02 -8.71E-02 -8.71E-02
-7.51E-02
ene: -7.51E-02 -7.51E-02 -6.46E-02 -6.46E-02 -6.46E-02 -5.35E-02 -4.93E-02
-4.93E-02
ene: -4.93E-02 -4.64E-02 -4.64E-02 -4.64E-02 -2.03E-02 -2.03E-02 -2.00E-02
-2.00E-02
ene: -2.00E-02 -6.38E-03 7.07E-04 7.07E-04 7.07E-04 8.75E-04 1.61E-03
1.61E-03
ene: 1.42E-02 1.42E-02 1.42E-02 1.90E-02 1.90E-02 3.88E-02 3.88E-02
3.88E-02
ene: 8.84E-02 8.84E-02 8.84E-02 1.14E-01 1.14E-01 1.14E-01 1.21E-01
1.21E-01
ene: 1.53E-01 1.53E-01 1.53E-01 1.98E-01 1.98E-01 2.05E-01 2.05E-01
2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 168
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3018E-01 -5.9742E-01 -5.9742E-01 -5.9742E-01 -5.8396E-01 -5.8396E-01
-5.6121E-01 -5.6121E-01 -5.6121E-01 -5.2595E-01 -5.2595E-01 -5.2595E-01
-4.9614E-01 -4.8995E-01 -4.8995E-01 -4.8995E-01 -4.6529E-01 -4.5651E-01
-4.5651E-01 -4.4352E-01 -4.4352E-01 -4.4352E-01 -4.2729E-01 -4.2729E-01
-4.2729E-01 -3.7435E-01 -3.7435E-01 -3.7435E-01 -3.7149E-01 -3.7149E-01
-3.5692E-01 -3.5692E-01 -3.5692E-01 -3.2103E-01 -3.2103E-01 -3.2103E-01
-3.0781E-01 -3.0781E-01 -2.8338E-01 -2.8338E-01 -2.8338E-01 -2.6827E-01
-2.6827E-01 -2.6827E-01 -2.6625E-01 -2.1110E-01 -2.0492E-01 -2.0492E-01
-2.0492E-01 -1.9503E-01 -1.9503E-01 -1.9503E-01 -1.8587E-01 -1.8125E-01
-1.8125E-01 -1.7269E-01 -1.7269E-01 -1.7269E-01 -1.5629E-01 -1.5629E-01
-1.5629E-01 -1.4309E-01 -1.4309E-01 -1.2437E-01 -1.2437E-01 -1.2437E-01
-1.1251E-01 -1.1210E-01 -1.1106E-01 -1.1106E-01 -1.0932E-01 -1.0932E-01
-1.0932E-01 -9.9686E-02 -9.9686E-02 -9.9686E-02 -8.7130E-02 -8.7130E-02
-8.7130E-02 -7.5131E-02 -7.5131E-02 -7.5131E-02 -6.4641E-02 -6.4641E-02
-6.4641E-02 -5.3470E-02 -4.9287E-02 -4.9287E-02 -4.9287E-02 -4.6414E-02
-4.6414E-02 -4.6414E-02 -2.0307E-02 -2.0307E-02 -2.0000E-02 -2.0000E-02
-2.0000E-02 -6.3815E-03 7.0689E-04 7.0689E-04 7.0689E-04 8.7523E-04
1.6069E-03 1.6069E-03 1.4239E-02 1.4239E-02 1.4239E-02 1.9049E-02
1.9049E-02 3.8849E-02 3.8849E-02 3.8849E-02 8.8388E-02 8.8388E-02
8.8388E-02 1.1422E-01 1.1422E-01 1.1422E-01 1.2092E-01 1.2092E-01
1.5324E-01 1.5324E-01 1.5324E-01 1.9783E-01 1.9783E-01 2.0472E-01
2.0472E-01 2.0475E-01
,Min el dens= 3.0719E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3986E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 5 -353.56829313545 -1.584E-03 1.030E-05 8.853E-01 8.578E-04
5.059E-02
scprqt: <Vxc>= -3.1643844E-01 hartree
findmin : lambda_predict 5.8858E-01 etotal_predict -3.5356829334E+02
scfcge: actual 5-1-1 5.9297E-01 -3.535682931355E+02 2.2133E-01
scfcge: predict 5.8858E-01 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 5-2-0 0.0000E+00 -3.535682931355E+02 2.2133E-01
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 4.33E-07 2.22E-07 2.22E-07 2.23E-07 6.50E-07 6.48E-07 8.85E-08
8.78E-08
res: 9.05E-08 1.94E-07 1.94E-07 1.94E-07 7.84E-08 3.23E-07 3.24E-07
3.24E-07
res: 4.93E-07 5.58E-07 5.58E-07 1.33E-07 1.33E-07 1.33E-07 2.40E-07
2.40E-07
res: 2.40E-07 2.80E-07 2.80E-07 2.80E-07 1.16E-07 1.16E-07 4.00E-07
4.00E-07
res: 4.00E-07 6.62E-07 6.62E-07 6.62E-07 9.33E-07 9.33E-07 3.77E-07
3.77E-07
res: 3.77E-07 7.03E-08 7.04E-08 7.04E-08 5.10E-07 8.97E-08 2.46E-07
2.46E-07
res: 2.46E-07 3.90E-07 3.90E-07 3.90E-07 3.17E-07 3.33E-07 3.33E-07
4.77E-07
res: 4.77E-07 4.77E-07 5.98E-07 5.98E-07 5.98E-07 3.23E-07 3.23E-07
2.08E-07
res: 2.08E-07 2.08E-07 5.00E-07 1.70E-08 4.54E-07 4.54E-07 2.26E-07
2.26E-07
res: 2.26E-07 4.37E-07 4.37E-07 4.37E-07 4.38E-07 4.38E-07 4.38E-07
4.02E-07
res: 4.02E-07 4.02E-07 1.30E-07 1.30E-07 1.30E-07 8.07E-08 1.46E-07
1.46E-07
res: 1.46E-07 3.12E-07 3.12E-07 3.12E-07 3.39E-07 3.39E-07 4.74E-07
4.74E-07
res: 4.74E-07 2.73E-07 2.24E-07 2.24E-07 2.24E-07 5.05E-08 3.69E-07
3.69E-07
res: 2.05E-07 2.05E-07 2.05E-07 2.72E-07 2.72E-07 7.57E-08 7.57E-08
7.57E-08
res: 8.81E-08 8.81E-08 8.87E-08 2.54E-07 2.55E-07 2.56E-07 7.02E-08
7.02E-08
res: 3.48E-07 3.49E-07 3.48E-07 2.27E-07 2.75E-07 3.29E-07 9.00E-07
3.12E-06
ene: -6.30E-01 -5.97E-01 -5.97E-01 -5.97E-01 -5.84E-01 -5.84E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.96E-01 -4.90E-01 -4.90E-01
-4.90E-01
ene: -4.66E-01 -4.57E-01 -4.57E-01 -4.43E-01 -4.43E-01 -4.43E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.74E-01 -3.74E-01 -3.74E-01 -3.71E-01 -3.71E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.21E-01 -3.21E-01 -3.21E-01 -3.08E-01 -3.08E-01 -2.83E-01
-2.83E-01
ene: -2.83E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.66E-01 -2.12E-01 -2.05E-01
-2.05E-01
ene: -2.05E-01 -1.95E-01 -1.95E-01 -1.95E-01 -1.86E-01 -1.81E-01 -1.81E-01
-1.72E-01
ene: -1.72E-01 -1.72E-01 -1.56E-01 -1.56E-01 -1.56E-01 -1.43E-01 -1.43E-01
-1.25E-01
ene: -1.25E-01 -1.25E-01 -1.13E-01 -1.13E-01 -1.11E-01 -1.11E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -9.93E-02 -9.93E-02 -9.93E-02 -8.69E-02 -8.69E-02 -8.69E-02
-7.52E-02
ene: -7.52E-02 -7.52E-02 -6.45E-02 -6.45E-02 -6.45E-02 -5.27E-02 -4.91E-02
-4.91E-02
ene: -4.91E-02 -4.59E-02 -4.59E-02 -4.59E-02 -2.05E-02 -2.05E-02 -2.01E-02
-2.01E-02
ene: -2.01E-02 -6.54E-03 4.83E-04 4.83E-04 4.83E-04 1.06E-03 1.39E-03
1.39E-03
ene: 1.42E-02 1.42E-02 1.42E-02 1.92E-02 1.92E-02 3.91E-02 3.91E-02
3.91E-02
ene: 8.86E-02 8.86E-02 8.86E-02 1.14E-01 1.14E-01 1.14E-01 1.21E-01
1.21E-01
ene: 1.53E-01 1.53E-01 1.53E-01 1.98E-01 1.98E-01 2.05E-01 2.05E-01
2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 176
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3024E-01 -5.9734E-01 -5.9734E-01 -5.9734E-01 -5.8426E-01 -5.8426E-01
-5.6103E-01 -5.6103E-01 -5.6103E-01 -5.2567E-01 -5.2567E-01 -5.2567E-01
-4.9603E-01 -4.9011E-01 -4.9011E-01 -4.9011E-01 -4.6595E-01 -4.5658E-01
-4.5658E-01 -4.4327E-01 -4.4327E-01 -4.4327E-01 -4.2719E-01 -4.2719E-01
-4.2719E-01 -3.7426E-01 -3.7426E-01 -3.7426E-01 -3.7120E-01 -3.7120E-01
-3.5684E-01 -3.5684E-01 -3.5684E-01 -3.2117E-01 -3.2117E-01 -3.2117E-01
-3.0793E-01 -3.0793E-01 -2.8291E-01 -2.8291E-01 -2.8291E-01 -2.6821E-01
-2.6821E-01 -2.6821E-01 -2.6564E-01 -2.1156E-01 -2.0535E-01 -2.0535E-01
-2.0535E-01 -1.9495E-01 -1.9495E-01 -1.9495E-01 -1.8590E-01 -1.8095E-01
-1.8095E-01 -1.7234E-01 -1.7234E-01 -1.7234E-01 -1.5641E-01 -1.5641E-01
-1.5641E-01 -1.4334E-01 -1.4334E-01 -1.2474E-01 -1.2474E-01 -1.2474E-01
-1.1277E-01 -1.1268E-01 -1.1096E-01 -1.1096E-01 -1.0920E-01 -1.0920E-01
-1.0920E-01 -9.9305E-02 -9.9305E-02 -9.9305E-02 -8.6889E-02 -8.6889E-02
-8.6889E-02 -7.5249E-02 -7.5249E-02 -7.5249E-02 -6.4496E-02 -6.4496E-02
-6.4496E-02 -5.2684E-02 -4.9139E-02 -4.9139E-02 -4.9139E-02 -4.5941E-02
-4.5941E-02 -4.5941E-02 -2.0485E-02 -2.0485E-02 -2.0060E-02 -2.0060E-02
-2.0060E-02 -6.5405E-03 4.8339E-04 4.8339E-04 4.8339E-04 1.0567E-03
1.3916E-03 1.3916E-03 1.4207E-02 1.4207E-02 1.4207E-02 1.9186E-02
1.9186E-02 3.9066E-02 3.9066E-02 3.9066E-02 8.8579E-02 8.8579E-02
8.8579E-02 1.1412E-01 1.1412E-01 1.1412E-01 1.2118E-01 1.2118E-01
1.5326E-01 1.5326E-01 1.5326E-01 1.9794E-01 1.9794E-01 2.0471E-01
2.0471E-01 2.0473E-01
,Min el dens= 3.0610E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3933E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 6 -353.56882003316 -5.269E-04 3.124E-06 2.083E-01 1.194E-03
5.061E-02
scprqt: <Vxc>= -3.1643545E-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 7.3142E-01 -3.535688200332E+02 5.2085E-02, end=4
scfcge:
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.13E-07 1.20E-07 1.20E-07 1.21E-07 8.34E-08 8.82E-08 1.51E-07
1.51E-07
res: 1.53E-07 1.08E-07 1.08E-07 1.08E-07 3.56E-07 2.80E-07 2.80E-07
2.80E-07
res: 1.66E-07 2.52E-07 2.52E-07 2.32E-07 2.32E-07 2.32E-07 3.81E-07
3.81E-07
res: 3.81E-07 3.16E-07 3.16E-07 3.16E-07 3.10E-07 3.10E-07 2.90E-07
2.90E-07
res: 2.90E-07 5.29E-07 5.29E-07 5.29E-07 3.88E-07 3.88E-07 4.28E-07
4.28E-07
res: 4.28E-07 9.94E-08 9.94E-08 9.94E-08 9.35E-08 1.15E-07 1.18E-07
1.18E-07
res: 1.18E-07 4.96E-07 4.96E-07 4.96E-07 1.02E-07 4.02E-07 4.02E-07
2.78E-07
res: 2.78E-07 2.78E-07 5.27E-07 5.27E-07 5.27E-07 1.00E-07 1.00E-07
1.64E-07
res: 1.64E-07 1.64E-07 2.29E-07 8.61E-08 4.91E-07 4.91E-07 1.35E-07
1.35E-07
res: 1.35E-07 4.16E-07 4.16E-07 4.16E-07 6.56E-07 6.56E-07 6.56E-07
3.48E-07
res: 3.48E-07 3.48E-07 8.20E-08 8.20E-08 8.20E-08 2.82E-07 1.52E-07
1.52E-07
res: 1.52E-07 2.80E-07 2.80E-07 2.80E-07 4.88E-07 4.88E-07 4.94E-07
4.94E-07
res: 4.94E-07 1.51E-07 4.61E-07 4.61E-07 4.61E-07 2.23E-08 3.36E-07
3.36E-07
res: 9.37E-08 9.37E-08 9.37E-08 1.33E-07 1.33E-07 6.07E-08 6.07E-08
6.07E-08
res: 7.88E-08 7.89E-08 7.91E-08 7.63E-08 7.62E-08 7.62E-08 8.65E-08
8.65E-08
res: 7.68E-08 7.75E-08 7.72E-08 1.37E-07 1.58E-07 1.22E-07 2.94E-07
1.92E-06
ene: -6.30E-01 -5.97E-01 -5.97E-01 -5.97E-01 -5.84E-01 -5.84E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.25E-01 -5.25E-01 -5.25E-01 -4.96E-01 -4.90E-01 -4.90E-01
-4.90E-01
ene: -4.66E-01 -4.56E-01 -4.56E-01 -4.43E-01 -4.43E-01 -4.43E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.74E-01 -3.74E-01 -3.74E-01 -3.71E-01 -3.71E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.21E-01 -3.21E-01 -3.21E-01 -3.07E-01 -3.07E-01 -2.82E-01
-2.82E-01
ene: -2.82E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.65E-01 -2.12E-01 -2.06E-01
-2.06E-01
ene: -2.06E-01 -1.95E-01 -1.95E-01 -1.95E-01 -1.86E-01 -1.81E-01 -1.81E-01
-1.72E-01
ene: -1.72E-01 -1.72E-01 -1.56E-01 -1.56E-01 -1.56E-01 -1.43E-01 -1.43E-01
-1.25E-01
ene: -1.25E-01 -1.25E-01 -1.13E-01 -1.12E-01 -1.11E-01 -1.11E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -9.89E-02 -9.89E-02 -9.89E-02 -8.66E-02 -8.66E-02 -8.66E-02
-7.52E-02
ene: -7.52E-02 -7.52E-02 -6.44E-02 -6.44E-02 -6.44E-02 -5.19E-02 -4.89E-02
-4.89E-02
ene: -4.89E-02 -4.53E-02 -4.53E-02 -4.53E-02 -2.07E-02 -2.07E-02 -2.00E-02
-2.00E-02
ene: -2.00E-02 -6.13E-03 3.08E-04 3.08E-04 3.08E-04 1.20E-03 1.43E-03
1.43E-03
ene: 1.44E-02 1.44E-02 1.44E-02 1.94E-02 1.94E-02 3.92E-02 3.92E-02
3.92E-02
ene: 8.89E-02 8.89E-02 8.89E-02 1.14E-01 1.14E-01 1.14E-01 1.21E-01
1.21E-01
ene: 1.53E-01 1.53E-01 1.53E-01 1.98E-01 1.98E-01 2.05E-01 2.05E-01
2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 184
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3005E-01 -5.9716E-01 -5.9716E-01 -5.9716E-01 -5.8399E-01 -5.8399E-01
-5.6088E-01 -5.6088E-01 -5.6088E-01 -5.2543E-01 -5.2543E-01 -5.2543E-01
-4.9586E-01 -4.8986E-01 -4.8986E-01 -4.8986E-01 -4.6579E-01 -4.5647E-01
-4.5647E-01 -4.4299E-01 -4.4299E-01 -4.4299E-01 -4.2688E-01 -4.2688E-01
-4.2688E-01 -3.7394E-01 -3.7394E-01 -3.7394E-01 -3.7079E-01 -3.7079E-01
-3.5666E-01 -3.5666E-01 -3.5666E-01 -3.2099E-01 -3.2099E-01 -3.2099E-01
-3.0744E-01 -3.0744E-01 -2.8226E-01 -2.8226E-01 -2.8226E-01 -2.6828E-01
-2.6828E-01 -2.6828E-01 -2.6488E-01 -2.1219E-01 -2.0557E-01 -2.0557E-01
-2.0557E-01 -1.9469E-01 -1.9469E-01 -1.9469E-01 -1.8568E-01 -1.8070E-01
-1.8070E-01 -1.7182E-01 -1.7182E-01 -1.7182E-01 -1.5617E-01 -1.5617E-01
-1.5617E-01 -1.4302E-01 -1.4302E-01 -1.2519E-01 -1.2519E-01 -1.2519E-01
-1.1294E-01 -1.1248E-01 -1.1061E-01 -1.1061E-01 -1.0908E-01 -1.0908E-01
-1.0908E-01 -9.8911E-02 -9.8911E-02 -9.8911E-02 -8.6620E-02 -8.6620E-02
-8.6620E-02 -7.5190E-02 -7.5190E-02 -7.5190E-02 -6.4397E-02 -6.4397E-02
-6.4397E-02 -5.1930E-02 -4.8903E-02 -4.8903E-02 -4.8903E-02 -4.5333E-02
-4.5333E-02 -4.5333E-02 -2.0701E-02 -2.0701E-02 -2.0038E-02 -2.0038E-02
-2.0038E-02 -6.1348E-03 3.0839E-04 3.0839E-04 3.0839E-04 1.1964E-03
1.4268E-03 1.4268E-03 1.4414E-02 1.4414E-02 1.4414E-02 1.9401E-02
1.9401E-02 3.9239E-02 3.9239E-02 3.9239E-02 8.8856E-02 8.8856E-02
8.8856E-02 1.1437E-01 1.1437E-01 1.1437E-01 1.2143E-01 1.2143E-01
1.5349E-01 1.5349E-01 1.5349E-01 1.9825E-01 1.9825E-01 2.0494E-01
2.0494E-01 2.0495E-01
,Min el dens= 3.0487E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3863E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 7 -353.56899044713 -1.704E-04 1.922E-06 6.828E-03 1.759E-03
5.037E-02
scprqt: <Vxc>= -3.1647220E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 7-3-off 7.3142E-01 -3.535689904471E+02 1.7070E-03, end=1
ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.53E-09 7.72E-10 7.72E-10 8.79E-10 1.77E-09 1.81E-09 5.15E-10
5.15E-10
res: 5.46E-10 7.58E-10 7.61E-10 7.62E-10 1.77E-10 9.44E-10 9.44E-10
9.44E-10
res: 1.63E-09 9.28E-10 9.28E-10 5.74E-10 5.74E-10 5.74E-10 4.41E-10
4.41E-10
res: 4.41E-10 7.80E-10 7.79E-10 7.80E-10 3.79E-10 3.79E-10 7.51E-10
7.51E-10
res: 7.51E-10 7.32E-10 7.32E-10 7.32E-10 1.03E-09 1.03E-09 3.91E-10
3.91E-10
res: 3.91E-10 5.98E-10 5.98E-10 5.99E-10 6.54E-10 2.05E-10 4.64E-10
4.64E-10
res: 4.64E-10 7.43E-10 7.43E-10 7.43E-10 2.65E-10 5.13E-10 5.13E-10
7.44E-10
res: 7.44E-10 7.44E-10 4.89E-10 4.89E-10 4.89E-10 1.55E-10 1.55E-10
4.63E-10
res: 4.63E-10 4.63E-10 8.46E-11 1.43E-09 1.10E-09 1.10E-09 3.96E-10
3.96E-10
res: 3.96E-10 4.42E-10 4.42E-10 4.42E-10 5.03E-10 5.03E-10 5.03E-10
8.20E-10
res: 8.20E-10 8.20E-10 4.96E-10 4.96E-10 4.96E-10 1.44E-10 4.16E-10
4.16E-10
res: 4.16E-10 9.53E-10 9.53E-10 9.53E-10 8.08E-10 8.08E-10 6.46E-10
6.47E-10
res: 6.47E-10 2.32E-10 8.88E-10 8.88E-10 8.88E-10 1.51E-10 7.17E-10
7.17E-10
res: 4.09E-10 4.09E-10 4.09E-10 1.44E-10 1.44E-10 3.92E-10 3.92E-10
3.92E-10
res: 4.59E-10 4.61E-10 4.79E-10 5.87E-10 5.88E-10 5.89E-10 2.16E-10
2.16E-10
res: 4.53E-10 4.56E-10 4.60E-10 6.89E-09 2.32E-08 2.12E-08 6.16E-08
4.35E-07
ene: -6.30E-01 -5.97E-01 -5.97E-01 -5.97E-01 -5.84E-01 -5.84E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.96E-01 -4.90E-01 -4.90E-01
-4.90E-01
ene: -4.66E-01 -4.57E-01 -4.57E-01 -4.43E-01 -4.43E-01 -4.43E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.74E-01 -3.74E-01 -3.74E-01 -3.71E-01 -3.71E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.21E-01 -3.21E-01 -3.21E-01 -3.08E-01 -3.08E-01 -2.82E-01
-2.82E-01
ene: -2.82E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.65E-01 -2.12E-01 -2.06E-01
-2.06E-01
ene: -2.06E-01 -1.95E-01 -1.95E-01 -1.95E-01 -1.86E-01 -1.81E-01 -1.81E-01
-1.72E-01
ene: -1.72E-01 -1.72E-01 -1.56E-01 -1.56E-01 -1.56E-01 -1.43E-01 -1.43E-01
-1.25E-01
ene: -1.25E-01 -1.25E-01 -1.13E-01 -1.13E-01 -1.11E-01 -1.11E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -9.90E-02 -9.90E-02 -9.90E-02 -8.67E-02 -8.67E-02 -8.67E-02
-7.53E-02
ene: -7.53E-02 -7.53E-02 -6.45E-02 -6.45E-02 -6.45E-02 -5.20E-02 -4.90E-02
-4.90E-02
ene: -4.90E-02 -4.54E-02 -4.54E-02 -4.54E-02 -2.08E-02 -2.08E-02 -2.01E-02
-2.01E-02
ene: -2.01E-02 -6.20E-03 2.00E-04 2.00E-04 2.00E-04 1.13E-03 1.31E-03
1.31E-03
ene: 1.43E-02 1.43E-02 1.43E-02 1.93E-02 1.93E-02 3.92E-02 3.92E-02
3.92E-02
ene: 8.88E-02 8.88E-02 8.88E-02 1.14E-01 1.14E-01 1.14E-01 1.21E-01
1.21E-01
ene: 1.53E-01 1.53E-01 1.53E-01 1.98E-01 1.98E-01 2.05E-01 2.05E-01
2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 192
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3014E-01 -5.9725E-01 -5.9725E-01 -5.9725E-01 -5.8408E-01 -5.8408E-01
-5.6097E-01 -5.6097E-01 -5.6097E-01 -5.2553E-01 -5.2553E-01 -5.2553E-01
-4.9596E-01 -4.8995E-01 -4.8995E-01 -4.8995E-01 -4.6586E-01 -4.5655E-01
-4.5655E-01 -4.4309E-01 -4.4309E-01 -4.4309E-01 -4.2697E-01 -4.2697E-01
-4.2697E-01 -3.7404E-01 -3.7404E-01 -3.7404E-01 -3.7088E-01 -3.7088E-01
-3.5674E-01 -3.5674E-01 -3.5674E-01 -3.2109E-01 -3.2109E-01 -3.2109E-01
-3.0751E-01 -3.0751E-01 -2.8235E-01 -2.8235E-01 -2.8235E-01 -2.6838E-01
-2.6838E-01 -2.6838E-01 -2.6496E-01 -2.1230E-01 -2.0568E-01 -2.0568E-01
-2.0568E-01 -1.9479E-01 -1.9479E-01 -1.9479E-01 -1.8575E-01 -1.8079E-01
-1.8079E-01 -1.7191E-01 -1.7191E-01 -1.7191E-01 -1.5626E-01 -1.5626E-01
-1.5626E-01 -1.4309E-01 -1.4309E-01 -1.2530E-01 -1.2530E-01 -1.2530E-01
-1.1306E-01 -1.1256E-01 -1.1071E-01 -1.1071E-01 -1.0914E-01 -1.0914E-01
-1.0914E-01 -9.9000E-02 -9.9000E-02 -9.9000E-02 -8.6721E-02 -8.6721E-02
-8.6721E-02 -7.5292E-02 -7.5292E-02 -7.5292E-02 -6.4469E-02 -6.4469E-02
-6.4469E-02 -5.2009E-02 -4.8978E-02 -4.8978E-02 -4.8978E-02 -4.5413E-02
-4.5413E-02 -4.5413E-02 -2.0808E-02 -2.0808E-02 -2.0140E-02 -2.0140E-02
-2.0140E-02 -6.2009E-03 2.0027E-04 2.0027E-04 2.0027E-04 1.1315E-03
1.3109E-03 1.3109E-03 1.4345E-02 1.4345E-02 1.4345E-02 1.9337E-02
1.9337E-02 3.9174E-02 3.9174E-02 3.9174E-02 8.8785E-02 8.8785E-02
8.8785E-02 1.1429E-01 1.1429E-01 1.1429E-01 1.2136E-01 1.2136E-01
1.5343E-01 1.5343E-01 1.5343E-01 1.9819E-01 1.9819E-01 2.0487E-01
2.0487E-01 2.0488E-01
,Min el dens= 3.0531E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3863E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 8 -353.56899225307 -1.806E-06 4.347E-07 2.350E-03 1.141E-04
5.049E-02
scprqt: <Vxc>= -3.1646369E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 8-3-off 7.3142E-01 -3.535689922531E+02 5.8743E-04, end=2
ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.02E-10 3.03E-10 3.01E-10 3.20E-10 9.52E-10 9.53E-10 1.76E-10
1.86E-10
res: 1.81E-10 4.01E-10 4.01E-10 4.02E-10 9.37E-11 5.12E-10 5.12E-10
5.12E-10
res: 9.35E-10 5.11E-10 5.11E-10 3.04E-10 3.04E-10 3.04E-10 2.22E-10
2.22E-10
res: 2.22E-10 4.49E-10 4.49E-10 4.49E-10 2.07E-10 2.07E-10 4.46E-10
4.46E-10
res: 4.46E-10 4.64E-10 4.64E-10 4.64E-10 6.62E-10 6.62E-10 2.40E-10
2.40E-10
res: 2.40E-10 3.46E-10 3.46E-10 3.46E-10 4.15E-10 1.15E-10 2.94E-10
2.94E-10
res: 2.94E-10 4.77E-10 4.77E-10 4.77E-10 1.53E-10 3.29E-10 3.29E-10
4.73E-10
res: 4.73E-10 4.73E-10 3.04E-10 3.04E-10 3.04E-10 9.89E-11 9.89E-11
2.83E-10
res: 2.83E-10 2.83E-10 4.85E-11 9.19E-10 6.98E-10 6.98E-10 2.45E-10
2.45E-10
res: 2.45E-10 2.70E-10 2.70E-10 2.70E-10 2.92E-10 2.92E-10 2.92E-10
5.01E-10
res: 5.01E-10 5.01E-10 3.00E-10 3.00E-10 3.00E-10 8.01E-11 2.74E-10
2.74E-10
res: 2.74E-10 6.07E-10 6.07E-10 6.07E-10 5.08E-10 5.08E-10 3.43E-10
3.43E-10
res: 3.43E-10 1.03E-10 5.15E-10 5.15E-10 5.15E-10 9.61E-11 4.08E-10
4.08E-10
res: 2.53E-10 2.53E-10 2.53E-10 8.89E-11 8.89E-11 1.98E-10 1.98E-10
1.98E-10
res: 1.30E-10 1.30E-10 1.30E-10 3.08E-10 3.08E-10 3.08E-10 1.25E-10
1.25E-10
res: 1.23E-10 1.23E-10 1.23E-10 1.39E-09 2.30E-09 4.99E-09 3.25E-08
3.28E-07
ene: -6.30E-01 -5.97E-01 -5.97E-01 -5.97E-01 -5.84E-01 -5.84E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.96E-01 -4.90E-01 -4.90E-01
-4.90E-01
ene: -4.66E-01 -4.57E-01 -4.57E-01 -4.43E-01 -4.43E-01 -4.43E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.74E-01 -3.74E-01 -3.74E-01 -3.71E-01 -3.71E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.21E-01 -3.21E-01 -3.21E-01 -3.08E-01 -3.08E-01 -2.82E-01
-2.82E-01
ene: -2.82E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.65E-01 -2.12E-01 -2.06E-01
-2.06E-01
ene: -2.06E-01 -1.95E-01 -1.95E-01 -1.95E-01 -1.86E-01 -1.81E-01 -1.81E-01
-1.72E-01
ene: -1.72E-01 -1.72E-01 -1.56E-01 -1.56E-01 -1.56E-01 -1.43E-01 -1.43E-01
-1.25E-01
ene: -1.25E-01 -1.25E-01 -1.13E-01 -1.13E-01 -1.11E-01 -1.11E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -9.90E-02 -9.90E-02 -9.90E-02 -8.68E-02 -8.68E-02 -8.68E-02
-7.53E-02
ene: -7.53E-02 -7.53E-02 -6.45E-02 -6.45E-02 -6.45E-02 -5.20E-02 -4.90E-02
-4.90E-02
ene: -4.90E-02 -4.54E-02 -4.54E-02 -4.54E-02 -2.09E-02 -2.09E-02 -2.02E-02
-2.02E-02
ene: -2.02E-02 -6.22E-03 1.51E-04 1.51E-04 1.51E-04 1.12E-03 1.26E-03
1.26E-03
ene: 1.43E-02 1.43E-02 1.43E-02 1.93E-02 1.93E-02 3.92E-02 3.92E-02
3.92E-02
ene: 8.88E-02 8.88E-02 8.88E-02 1.14E-01 1.14E-01 1.14E-01 1.21E-01
1.21E-01
ene: 1.53E-01 1.53E-01 1.53E-01 1.98E-01 1.98E-01 2.05E-01 2.05E-01
2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 200
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3017E-01 -5.9729E-01 -5.9729E-01 -5.9729E-01 -5.8411E-01 -5.8411E-01
-5.6100E-01 -5.6100E-01 -5.6100E-01 -5.2556E-01 -5.2556E-01 -5.2556E-01
-4.9599E-01 -4.8999E-01 -4.8999E-01 -4.8999E-01 -4.6588E-01 -4.5657E-01
-4.5657E-01 -4.4313E-01 -4.4313E-01 -4.4313E-01 -4.2701E-01 -4.2701E-01
-4.2701E-01 -3.7409E-01 -3.7409E-01 -3.7409E-01 -3.7092E-01 -3.7092E-01
-3.5677E-01 -3.5677E-01 -3.5677E-01 -3.2112E-01 -3.2112E-01 -3.2112E-01
-3.0753E-01 -3.0753E-01 -2.8239E-01 -2.8239E-01 -2.8239E-01 -2.6842E-01
-2.6842E-01 -2.6842E-01 -2.6499E-01 -2.1236E-01 -2.0573E-01 -2.0573E-01
-2.0573E-01 -1.9482E-01 -1.9482E-01 -1.9482E-01 -1.8577E-01 -1.8083E-01
-1.8083E-01 -1.7194E-01 -1.7194E-01 -1.7194E-01 -1.5630E-01 -1.5630E-01
-1.5630E-01 -1.4311E-01 -1.4311E-01 -1.2535E-01 -1.2535E-01 -1.2535E-01
-1.1313E-01 -1.1259E-01 -1.1075E-01 -1.1075E-01 -1.0916E-01 -1.0916E-01
-1.0916E-01 -9.9033E-02 -9.9033E-02 -9.9033E-02 -8.6764E-02 -8.6764E-02
-8.6764E-02 -7.5335E-02 -7.5335E-02 -7.5335E-02 -6.4489E-02 -6.4489E-02
-6.4489E-02 -5.2034E-02 -4.9000E-02 -4.9000E-02 -4.9000E-02 -4.5440E-02
-4.5440E-02 -4.5440E-02 -2.0857E-02 -2.0857E-02 -2.0184E-02 -2.0184E-02
-2.0184E-02 -6.2161E-03 1.5128E-04 1.5128E-04 1.5128E-04 1.1172E-03
1.2557E-03 1.2557E-03 1.4328E-02 1.4328E-02 1.4328E-02 1.9324E-02
1.9324E-02 3.9161E-02 3.9161E-02 3.9161E-02 8.8766E-02 8.8766E-02
8.8766E-02 1.1427E-01 1.1427E-01 1.1427E-01 1.2134E-01 1.2134E-01
1.5341E-01 1.5341E-01 1.5341E-01 1.9818E-01 1.9818E-01 2.0486E-01
2.0486E-01 2.0486E-01
,Min el dens= 3.0541E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3863E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 9 -353.56899264851 -3.954E-07 3.276E-07 1.053E-03 7.455E-05
5.056E-02
scprqt: <Vxc>= -3.1645802E-01 hartree
findmin : lambda_predict 1.3420E+00 etotal_predict -3.5356899265E+02
scfcge: actual 9-3-1 1.3234E+00 -3.535689926485E+02 2.6325E-04
scfcge: predict 1.3420E+00 suff. close => next line, ilinear= 1
scfcge:
scfcge: start 9-4-0 0.0000E+00 -3.535689926485E+02 2.6325E-04
ITER STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.47E-10 2.58E-10 2.56E-10 2.58E-10 2.03E-10 2.04E-10 2.71E-10
2.71E-10
res: 2.71E-10 2.46E-10 2.46E-10 2.46E-10 2.77E-10 2.32E-10 2.32E-10
2.32E-10
res: 1.75E-10 2.29E-10 2.29E-10 2.37E-10 2.37E-10 2.37E-10 2.54E-10
2.54E-10
res: 2.54E-10 1.97E-10 1.97E-10 1.97E-10 2.68E-10 2.68E-10 2.13E-10
2.13E-10
res: 2.13E-10 1.21E-10 1.21E-10 1.21E-10 1.55E-10 1.55E-10 7.00E-11
7.00E-11
res: 7.00E-11 2.11E-11 2.12E-11 2.11E-11 2.44E-11 2.12E-11 2.26E-11
2.26E-11
res: 2.26E-11 7.25E-11 7.25E-11 7.25E-11 2.27E-10 3.78E-11 3.78E-11
5.92E-11
res: 5.92E-11 5.92E-11 5.41E-11 5.41E-11 5.41E-11 1.99E-10 1.99E-10
3.64E-11
res: 3.64E-11 3.64E-11 1.02E-11 3.16E-11 5.88E-11 5.88E-11 2.65E-10
2.65E-10
res: 2.65E-10 3.47E-11 3.47E-11 3.47E-11 5.35E-11 5.35E-11 5.35E-11
5.69E-11
res: 5.69E-11 5.69E-11 2.42E-10 2.42E-10 2.42E-10 2.24E-11 1.99E-10
1.99E-10
res: 1.99E-10 1.03E-10 1.03E-10 1.03E-10 4.19E-11 4.19E-11 5.29E-11
5.29E-11
res: 5.29E-11 2.00E-10 5.20E-11 5.20E-11 5.20E-11 2.51E-10 3.14E-11
3.14E-11
res: 2.34E-10 2.34E-10 2.34E-10 2.64E-10 2.64E-10 2.63E-10 2.63E-10
2.63E-10
res: 2.45E-10 2.45E-10 2.45E-10 1.50E-10 1.50E-10 1.50E-10 2.58E-10
2.58E-10
res: 2.55E-10 2.54E-10 2.55E-10 6.25E-10 2.41E-09 3.24E-09 1.14E-08
8.03E-08
ene: -6.30E-01 -5.97E-01 -5.97E-01 -5.97E-01 -5.84E-01 -5.84E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.96E-01 -4.90E-01 -4.90E-01
-4.90E-01
ene: -4.66E-01 -4.57E-01 -4.57E-01 -4.43E-01 -4.43E-01 -4.43E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.74E-01 -3.74E-01 -3.74E-01 -3.71E-01 -3.71E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.21E-01 -3.21E-01 -3.21E-01 -3.08E-01 -3.08E-01 -2.82E-01
-2.82E-01
ene: -2.82E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.65E-01 -2.12E-01 -2.06E-01
-2.06E-01
ene: -2.06E-01 -1.95E-01 -1.95E-01 -1.95E-01 -1.86E-01 -1.81E-01 -1.81E-01
-1.72E-01
ene: -1.72E-01 -1.72E-01 -1.56E-01 -1.56E-01 -1.56E-01 -1.43E-01 -1.43E-01
-1.25E-01
ene: -1.25E-01 -1.25E-01 -1.13E-01 -1.13E-01 -1.11E-01 -1.11E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -9.90E-02 -9.90E-02 -9.90E-02 -8.67E-02 -8.67E-02 -8.67E-02
-7.53E-02
ene: -7.53E-02 -7.53E-02 -6.45E-02 -6.45E-02 -6.45E-02 -5.20E-02 -4.90E-02
-4.90E-02
ene: -4.90E-02 -4.54E-02 -4.54E-02 -4.54E-02 -2.08E-02 -2.08E-02 -2.02E-02
-2.02E-02
ene: -2.02E-02 -6.20E-03 1.65E-04 1.65E-04 1.65E-04 1.13E-03 1.27E-03
1.27E-03
ene: 1.43E-02 1.43E-02 1.43E-02 1.93E-02 1.93E-02 3.92E-02 3.92E-02
3.92E-02
ene: 8.88E-02 8.88E-02 8.88E-02 1.14E-01 1.14E-01 1.14E-01 1.21E-01
1.21E-01
ene: 1.53E-01 1.53E-01 1.53E-01 1.98E-01 1.98E-01 2.05E-01 2.05E-01
2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 208
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3015E-01 -5.9726E-01 -5.9726E-01 -5.9726E-01 -5.8409E-01 -5.8409E-01
-5.6098E-01 -5.6098E-01 -5.6098E-01 -5.2554E-01 -5.2554E-01 -5.2554E-01
-4.9597E-01 -4.8997E-01 -4.8997E-01 -4.8997E-01 -4.6586E-01 -4.5655E-01
-4.5655E-01 -4.4311E-01 -4.4311E-01 -4.4311E-01 -4.2699E-01 -4.2699E-01
-4.2699E-01 -3.7407E-01 -3.7407E-01 -3.7407E-01 -3.7089E-01 -3.7089E-01
-3.5675E-01 -3.5675E-01 -3.5675E-01 -3.2110E-01 -3.2110E-01 -3.2110E-01
-3.0751E-01 -3.0751E-01 -2.8237E-01 -2.8237E-01 -2.8237E-01 -2.6841E-01
-2.6841E-01 -2.6841E-01 -2.6497E-01 -2.1234E-01 -2.0571E-01 -2.0571E-01
-2.0571E-01 -1.9481E-01 -1.9481E-01 -1.9481E-01 -1.8575E-01 -1.8081E-01
-1.8081E-01 -1.7192E-01 -1.7192E-01 -1.7192E-01 -1.5628E-01 -1.5628E-01
-1.5628E-01 -1.4309E-01 -1.4309E-01 -1.2533E-01 -1.2533E-01 -1.2533E-01
-1.1311E-01 -1.1257E-01 -1.1073E-01 -1.1073E-01 -1.0914E-01 -1.0914E-01
-1.0914E-01 -9.9014E-02 -9.9014E-02 -9.9014E-02 -8.6748E-02 -8.6748E-02
-8.6748E-02 -7.5320E-02 -7.5320E-02 -7.5320E-02 -6.4472E-02 -6.4472E-02
-6.4472E-02 -5.2011E-02 -4.8983E-02 -4.8983E-02 -4.8983E-02 -4.5420E-02
-4.5420E-02 -4.5420E-02 -2.0844E-02 -2.0844E-02 -2.0169E-02 -2.0169E-02
-2.0169E-02 -6.1951E-03 1.6469E-04 1.6469E-04 1.6469E-04 1.1346E-03
1.2700E-03 1.2700E-03 1.4347E-02 1.4347E-02 1.4347E-02 1.9340E-02
1.9340E-02 3.9176E-02 3.9176E-02 3.9176E-02 8.8785E-02 8.8785E-02
8.8785E-02 1.1428E-01 1.1428E-01 1.1428E-01 1.2136E-01 1.2136E-01
1.5343E-01 1.5343E-01 1.5343E-01 1.9820E-01 1.9820E-01 2.0487E-01
2.0487E-01 2.0487E-01
,Min el dens= 3.0535E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3863E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 10 -353.56899279479 -1.463E-07 8.027E-08 2.491E-04 1.715E-05
5.057E-02
scprqt: <Vxc>= -3.1646066E-01 hartree
nlinear, ilinear 1 1
compute new search direction
energy CG update : after 2D interpolation,
computation in the next plane
scfcge: actual 10-4-off 8.4830E-01 -3.535689927948E+02 6.2275E-05, end=4
scfcge:
ITER STEP NUMBER 11
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 3.78E-11 3.67E-11 3.68E-11 3.69E-11 4.12E-11 4.11E-11 3.01E-11
2.99E-11
res: 3.00E-11 4.17E-11 4.17E-11 4.17E-11 2.49E-11 5.00E-11 5.00E-11
5.00E-11
res: 2.53E-11 2.79E-11 2.79E-11 4.32E-11 4.32E-11 4.32E-11 4.79E-11
4.79E-11
res: 4.79E-11 4.96E-11 4.96E-11 4.96E-11 3.75E-11 3.75E-11 3.68E-11
3.68E-11
res: 3.68E-11 3.81E-11 3.81E-11 3.81E-11 2.83E-11 2.83E-11 3.59E-11
3.59E-11
res: 3.59E-11 2.97E-11 2.97E-11 2.97E-11 2.61E-11 3.41E-12 2.87E-11
2.87E-11
res: 2.87E-11 3.21E-11 3.21E-11 3.21E-11 4.43E-11 4.00E-11 4.00E-11
3.31E-11
res: 3.31E-11 3.31E-11 3.41E-11 3.41E-11 3.41E-11 4.79E-11 4.79E-11
1.57E-11
res: 1.57E-11 1.57E-11 6.94E-12 2.63E-11 2.64E-11 2.64E-11 3.09E-11
3.09E-11
res: 3.09E-11 3.55E-11 3.55E-11 3.55E-11 3.67E-11 3.67E-11 3.67E-11
4.95E-11
res: 4.95E-11 4.95E-11 2.60E-11 2.60E-11 2.60E-11 1.16E-11 3.11E-11
3.11E-11
res: 3.11E-11 3.57E-11 3.57E-11 3.57E-11 2.34E-11 2.34E-11 4.40E-11
4.40E-11
res: 4.40E-11 3.81E-11 2.44E-11 2.44E-11 2.44E-11 2.04E-11 5.30E-11
5.30E-11
res: 3.36E-11 3.36E-11 3.36E-11 3.33E-11 3.33E-11 2.46E-11 2.46E-11
2.46E-11
res: 2.33E-11 2.34E-11 2.33E-11 3.90E-11 3.90E-11 3.90E-11 2.01E-11
2.01E-11
res: 3.42E-11 3.42E-11 3.42E-11 1.19E-10 1.30E-10 5.91E-10 6.17E-09
6.11E-08
ene: -6.30E-01 -5.97E-01 -5.97E-01 -5.97E-01 -5.84E-01 -5.84E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.96E-01 -4.90E-01 -4.90E-01
-4.90E-01
ene: -4.66E-01 -4.57E-01 -4.57E-01 -4.43E-01 -4.43E-01 -4.43E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.74E-01 -3.74E-01 -3.74E-01 -3.71E-01 -3.71E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.21E-01 -3.21E-01 -3.21E-01 -3.08E-01 -3.08E-01 -2.82E-01
-2.82E-01
ene: -2.82E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.65E-01 -2.12E-01 -2.06E-01
-2.06E-01
ene: -2.06E-01 -1.95E-01 -1.95E-01 -1.95E-01 -1.86E-01 -1.81E-01 -1.81E-01
-1.72E-01
ene: -1.72E-01 -1.72E-01 -1.56E-01 -1.56E-01 -1.56E-01 -1.43E-01 -1.43E-01
-1.25E-01
ene: -1.25E-01 -1.25E-01 -1.13E-01 -1.13E-01 -1.11E-01 -1.11E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -9.90E-02 -9.90E-02 -9.90E-02 -8.68E-02 -8.68E-02 -8.68E-02
-7.53E-02
ene: -7.53E-02 -7.53E-02 -6.45E-02 -6.45E-02 -6.45E-02 -5.20E-02 -4.90E-02
-4.90E-02
ene: -4.90E-02 -4.54E-02 -4.54E-02 -4.54E-02 -2.09E-02 -2.09E-02 -2.02E-02
-2.02E-02
ene: -2.02E-02 -6.21E-03 1.53E-04 1.53E-04 1.53E-04 1.13E-03 1.26E-03
1.26E-03
ene: 1.43E-02 1.43E-02 1.43E-02 1.93E-02 1.93E-02 3.92E-02 3.92E-02
3.92E-02
ene: 8.88E-02 8.88E-02 8.88E-02 1.14E-01 1.14E-01 1.14E-01 1.21E-01
1.21E-01
ene: 1.53E-01 1.53E-01 1.53E-01 1.98E-01 1.98E-01 2.05E-01 2.05E-01
2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 216
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3016E-01 -5.9727E-01 -5.9727E-01 -5.9727E-01 -5.8410E-01 -5.8410E-01
-5.6099E-01 -5.6099E-01 -5.6099E-01 -5.2555E-01 -5.2555E-01 -5.2555E-01
-4.9598E-01 -4.8998E-01 -4.8998E-01 -4.8998E-01 -4.6587E-01 -4.5656E-01
-4.5656E-01 -4.4311E-01 -4.4311E-01 -4.4311E-01 -4.2700E-01 -4.2700E-01
-4.2700E-01 -3.7408E-01 -3.7408E-01 -3.7408E-01 -3.7090E-01 -3.7090E-01
-3.5676E-01 -3.5676E-01 -3.5676E-01 -3.2111E-01 -3.2111E-01 -3.2111E-01
-3.0752E-01 -3.0752E-01 -2.8237E-01 -2.8237E-01 -2.8237E-01 -2.6842E-01
-2.6842E-01 -2.6842E-01 -2.6498E-01 -2.1236E-01 -2.0573E-01 -2.0573E-01
-2.0573E-01 -1.9481E-01 -1.9481E-01 -1.9481E-01 -1.8576E-01 -1.8081E-01
-1.8081E-01 -1.7193E-01 -1.7193E-01 -1.7193E-01 -1.5629E-01 -1.5629E-01
-1.5629E-01 -1.4310E-01 -1.4310E-01 -1.2534E-01 -1.2534E-01 -1.2534E-01
-1.1313E-01 -1.1258E-01 -1.1074E-01 -1.1074E-01 -1.0915E-01 -1.0915E-01
-1.0915E-01 -9.9021E-02 -9.9021E-02 -9.9021E-02 -8.6755E-02 -8.6755E-02
-8.6755E-02 -7.5331E-02 -7.5331E-02 -7.5331E-02 -6.4478E-02 -6.4478E-02
-6.4478E-02 -5.2014E-02 -4.8990E-02 -4.8990E-02 -4.8990E-02 -4.5427E-02
-4.5427E-02 -4.5427E-02 -2.0855E-02 -2.0855E-02 -2.0179E-02 -2.0179E-02
-2.0179E-02 -6.2050E-03 1.5287E-04 1.5287E-04 1.5287E-04 1.1299E-03
1.2566E-03 1.2566E-03 1.4339E-02 1.4339E-02 1.4339E-02 1.9334E-02
1.9334E-02 3.9171E-02 3.9171E-02 3.9171E-02 8.8779E-02 8.8779E-02
8.8779E-02 1.1428E-01 1.1428E-01 1.1428E-01 1.2136E-01 1.2136E-01
1.5342E-01 1.5342E-01 1.5342E-01 1.9819E-01 1.9819E-01 2.0487E-01
2.0487E-01 2.0487E-01
,Min el dens= 3.0536E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3863E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 11 -353.56899283043 -3.564E-08 6.114E-08 4.524E-05 8.618E-06
5.058E-02
scprqt: <Vxc>= -3.1645968E-01 hartree
nlinear, ilinear 1 0
scfcge: actual 11-5-off 8.4830E-01 -3.535689928304E+02 1.1309E-05, end=1
ITER STEP NUMBER 12
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.25E-12 4.63E-12 4.64E-12 4.64E-12 4.78E-12 4.80E-12 3.73E-12
3.74E-12
res: 3.74E-12 5.71E-12 5.71E-12 5.71E-12 2.77E-12 3.87E-12 3.87E-12
3.87E-12
res: 6.42E-12 5.91E-12 5.91E-12 4.17E-12 4.17E-12 4.17E-12 3.09E-12
3.09E-12
res: 3.09E-12 4.57E-12 4.57E-12 4.57E-12 2.96E-12 2.96E-12 5.30E-12
5.30E-12
res: 5.30E-12 4.34E-12 4.34E-12 4.34E-12 4.38E-12 4.38E-12 2.13E-12
2.13E-12
res: 2.13E-12 4.74E-12 4.74E-12 4.74E-12 2.29E-12 1.82E-12 4.30E-12
4.30E-12
res: 4.30E-12 6.55E-12 6.55E-12 6.55E-12 6.94E-12 2.55E-12 2.55E-12
2.84E-12
res: 2.84E-12 2.84E-12 3.35E-12 3.35E-12 3.35E-12 7.03E-12 7.03E-12
3.36E-12
res: 3.36E-12 3.36E-12 2.58E-12 3.92E-12 5.85E-12 5.85E-12 3.43E-12
3.43E-12
res: 3.43E-12 2.34E-12 2.34E-12 2.34E-12 3.30E-12 3.30E-12 3.30E-12
3.93E-12
res: 3.93E-12 3.93E-12 1.28E-12 1.28E-12 1.28E-12 1.13E-12 5.30E-12
5.30E-12
res: 5.30E-12 4.98E-12 4.98E-12 4.98E-12 4.31E-12 4.31E-12 3.57E-12
3.57E-12
res: 3.57E-12 7.23E-12 4.82E-12 4.82E-12 4.82E-12 3.88E-13 2.64E-12
2.64E-12
res: 4.20E-12 4.20E-12 4.20E-12 6.66E-12 6.66E-12 1.08E-12 1.08E-12
1.08E-12
res: 1.58E-12 1.59E-12 1.58E-12 8.64E-12 8.64E-12 8.64E-12 1.15E-12
1.15E-12
res: 5.73E-12 5.72E-12 5.71E-12 6.38E-11 1.36E-10 5.14E-10 2.12E-09
1.46E-08
ene: -6.30E-01 -5.97E-01 -5.97E-01 -5.97E-01 -5.84E-01 -5.84E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.96E-01 -4.90E-01 -4.90E-01
-4.90E-01
ene: -4.66E-01 -4.57E-01 -4.57E-01 -4.43E-01 -4.43E-01 -4.43E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.74E-01 -3.74E-01 -3.74E-01 -3.71E-01 -3.71E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.21E-01 -3.21E-01 -3.21E-01 -3.08E-01 -3.08E-01 -2.82E-01
-2.82E-01
ene: -2.82E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.65E-01 -2.12E-01 -2.06E-01
-2.06E-01
ene: -2.06E-01 -1.95E-01 -1.95E-01 -1.95E-01 -1.86E-01 -1.81E-01 -1.81E-01
-1.72E-01
ene: -1.72E-01 -1.72E-01 -1.56E-01 -1.56E-01 -1.56E-01 -1.43E-01 -1.43E-01
-1.25E-01
ene: -1.25E-01 -1.25E-01 -1.13E-01 -1.13E-01 -1.11E-01 -1.11E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -9.90E-02 -9.90E-02 -9.90E-02 -8.68E-02 -8.68E-02 -8.68E-02
-7.53E-02
ene: -7.53E-02 -7.53E-02 -6.45E-02 -6.45E-02 -6.45E-02 -5.20E-02 -4.90E-02
-4.90E-02
ene: -4.90E-02 -4.54E-02 -4.54E-02 -4.54E-02 -2.09E-02 -2.09E-02 -2.02E-02
-2.02E-02
ene: -2.02E-02 -6.20E-03 1.56E-04 1.56E-04 1.56E-04 1.13E-03 1.26E-03
1.26E-03
ene: 1.43E-02 1.43E-02 1.43E-02 1.93E-02 1.93E-02 3.92E-02 3.92E-02
3.92E-02
ene: 8.88E-02 8.88E-02 8.88E-02 1.14E-01 1.14E-01 1.14E-01 1.21E-01
1.21E-01
ene: 1.53E-01 1.53E-01 1.53E-01 1.98E-01 1.98E-01 2.05E-01 2.05E-01
2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 224
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3015E-01 -5.9727E-01 -5.9727E-01 -5.9727E-01 -5.8409E-01 -5.8409E-01
-5.6099E-01 -5.6099E-01 -5.6099E-01 -5.2555E-01 -5.2555E-01 -5.2555E-01
-4.9598E-01 -4.8997E-01 -4.8997E-01 -4.8997E-01 -4.6586E-01 -4.5656E-01
-4.5656E-01 -4.4311E-01 -4.4311E-01 -4.4311E-01 -4.2700E-01 -4.2700E-01
-4.2700E-01 -3.7407E-01 -3.7407E-01 -3.7407E-01 -3.7090E-01 -3.7090E-01
-3.5676E-01 -3.5676E-01 -3.5676E-01 -3.2111E-01 -3.2111E-01 -3.2111E-01
-3.0751E-01 -3.0751E-01 -2.8237E-01 -2.8237E-01 -2.8237E-01 -2.6841E-01
-2.6841E-01 -2.6841E-01 -2.6497E-01 -2.1235E-01 -2.0572E-01 -2.0572E-01
-2.0572E-01 -1.9481E-01 -1.9481E-01 -1.9481E-01 -1.8575E-01 -1.8081E-01
-1.8081E-01 -1.7192E-01 -1.7192E-01 -1.7192E-01 -1.5629E-01 -1.5629E-01
-1.5629E-01 -1.4310E-01 -1.4310E-01 -1.2534E-01 -1.2534E-01 -1.2534E-01
-1.1313E-01 -1.1258E-01 -1.1074E-01 -1.1074E-01 -1.0915E-01 -1.0915E-01
-1.0915E-01 -9.9017E-02 -9.9017E-02 -9.9017E-02 -8.6752E-02 -8.6752E-02
-8.6752E-02 -7.5327E-02 -7.5327E-02 -7.5327E-02 -6.4476E-02 -6.4476E-02
-6.4476E-02 -5.2010E-02 -4.8987E-02 -4.8987E-02 -4.8987E-02 -4.5423E-02
-4.5423E-02 -4.5423E-02 -2.0852E-02 -2.0852E-02 -2.0175E-02 -2.0175E-02
-2.0175E-02 -6.2003E-03 1.5563E-04 1.5563E-04 1.5563E-04 1.1319E-03
1.2610E-03 1.2610E-03 1.4342E-02 1.4342E-02 1.4342E-02 1.9336E-02
1.9336E-02 3.9173E-02 3.9173E-02 3.9173E-02 8.8782E-02 8.8782E-02
8.8782E-02 1.1428E-01 1.1428E-01 1.1428E-01 1.2136E-01 1.2136E-01
1.5342E-01 1.5342E-01 1.5342E-01 1.9819E-01 1.9819E-01 2.0487E-01
2.0487E-01 2.0487E-01
,Min el dens= 3.0535E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3862E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 12 -353.56899283472 -4.295E-09 1.465E-08 1.489E-05 2.516E-06
5.058E-02
scprqt: <Vxc>= -3.1646016E-01 hartree
nlinear, ilinear 1 0
compute new search direction
scfcge: actual 12-5-off 8.4830E-01 -3.535689928347E+02 3.7220E-06, end=2
ITER STEP NUMBER 13
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.03E-13 8.34E-14 8.31E-14 8.31E-14 9.84E-14 9.82E-14 5.98E-14
5.93E-14
res: 5.90E-14 9.36E-14 9.36E-14 9.36E-14 3.75E-14 8.79E-14 8.79E-14
8.79E-14
res: 1.38E-13 1.15E-13 1.15E-13 6.87E-14 6.87E-14 6.87E-14 5.52E-14
5.52E-14
res: 5.52E-14 8.24E-14 8.24E-14 8.24E-14 4.65E-14 4.65E-14 1.09E-13
1.09E-13
res: 1.09E-13 8.65E-14 8.65E-14 8.65E-14 1.04E-13 1.04E-13 3.23E-14
3.23E-14
res: 3.23E-14 7.64E-14 7.64E-14 7.63E-14 5.16E-14 2.78E-14 7.22E-14
7.22E-14
res: 7.22E-14 1.03E-13 1.03E-13 1.03E-13 1.31E-13 3.72E-14 3.72E-14
6.23E-14
res: 6.23E-14 6.23E-14 6.54E-14 6.54E-14 6.54E-14 1.29E-13 1.29E-13
6.09E-14
res: 6.09E-14 6.09E-14 3.97E-14 8.10E-14 1.08E-13 1.08E-13 6.24E-14
6.24E-14
res: 6.24E-14 3.25E-14 3.25E-14 3.25E-14 4.49E-14 4.49E-14 4.49E-14
6.17E-14
res: 6.17E-14 6.17E-14 2.16E-14 2.16E-14 2.16E-14 1.35E-14 8.34E-14
8.34E-14
res: 8.34E-14 8.93E-14 8.93E-14 8.93E-14 6.85E-14 6.85E-14 5.38E-14
5.38E-14
res: 5.38E-14 1.23E-13 8.02E-14 8.02E-14 8.02E-14 8.05E-15 4.39E-14
4.39E-14
res: 7.63E-14 7.63E-14 7.63E-14 1.17E-13 1.17E-13 1.65E-14 1.65E-14
1.65E-14
res: 2.22E-14 2.24E-14 2.20E-14 1.33E-13 1.33E-13 1.32E-13 1.29E-14
1.29E-14
res: 8.98E-14 8.80E-14 8.92E-14 4.83E-12 1.22E-11 7.40E-11 1.21E-09
1.13E-08
ene: -6.30E-01 -5.97E-01 -5.97E-01 -5.97E-01 -5.84E-01 -5.84E-01 -5.61E-01
-5.61E-01
ene: -5.61E-01 -5.26E-01 -5.26E-01 -5.26E-01 -4.96E-01 -4.90E-01 -4.90E-01
-4.90E-01
ene: -4.66E-01 -4.57E-01 -4.57E-01 -4.43E-01 -4.43E-01 -4.43E-01 -4.27E-01
-4.27E-01
ene: -4.27E-01 -3.74E-01 -3.74E-01 -3.74E-01 -3.71E-01 -3.71E-01 -3.57E-01
-3.57E-01
ene: -3.57E-01 -3.21E-01 -3.21E-01 -3.21E-01 -3.08E-01 -3.08E-01 -2.82E-01
-2.82E-01
ene: -2.82E-01 -2.68E-01 -2.68E-01 -2.68E-01 -2.65E-01 -2.12E-01 -2.06E-01
-2.06E-01
ene: -2.06E-01 -1.95E-01 -1.95E-01 -1.95E-01 -1.86E-01 -1.81E-01 -1.81E-01
-1.72E-01
ene: -1.72E-01 -1.72E-01 -1.56E-01 -1.56E-01 -1.56E-01 -1.43E-01 -1.43E-01
-1.25E-01
ene: -1.25E-01 -1.25E-01 -1.13E-01 -1.13E-01 -1.11E-01 -1.11E-01 -1.09E-01
-1.09E-01
ene: -1.09E-01 -9.90E-02 -9.90E-02 -9.90E-02 -8.68E-02 -8.68E-02 -8.68E-02
-7.53E-02
ene: -7.53E-02 -7.53E-02 -6.45E-02 -6.45E-02 -6.45E-02 -5.20E-02 -4.90E-02
-4.90E-02
ene: -4.90E-02 -4.54E-02 -4.54E-02 -4.54E-02 -2.09E-02 -2.09E-02 -2.02E-02
-2.02E-02
ene: -2.02E-02 -6.20E-03 1.55E-04 1.55E-04 1.55E-04 1.13E-03 1.26E-03
1.26E-03
ene: 1.43E-02 1.43E-02 1.43E-02 1.93E-02 1.93E-02 3.92E-02 3.92E-02
3.92E-02
ene: 8.88E-02 8.88E-02 8.88E-02 1.14E-01 1.14E-01 1.14E-01 1.21E-01
1.21E-01
ene: 1.53E-01 1.53E-01 1.53E-01 1.98E-01 1.98E-01 2.05E-01 2.05E-01
2.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 232
eigenvalues (hartree) for 128 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3016E-01 -5.9727E-01 -5.9727E-01 -5.9727E-01 -5.8410E-01 -5.8410E-01
-5.6099E-01 -5.6099E-01 -5.6099E-01 -5.2555E-01 -5.2555E-01 -5.2555E-01
-4.9598E-01 -4.8997E-01 -4.8997E-01 -4.8997E-01 -4.6586E-01 -4.5656E-01
-4.5656E-01 -4.4311E-01 -4.4311E-01 -4.4311E-01 -4.2700E-01 -4.2700E-01
-4.2700E-01 -3.7407E-01 -3.7407E-01 -3.7407E-01 -3.7090E-01 -3.7090E-01
-3.5676E-01 -3.5676E-01 -3.5676E-01 -3.2111E-01 -3.2111E-01 -3.2111E-01
-3.0751E-01 -3.0751E-01 -2.8237E-01 -2.8237E-01 -2.8237E-01 -2.6842E-01
-2.6842E-01 -2.6842E-01 -2.6497E-01 -2.1236E-01 -2.0572E-01 -2.0572E-01
-2.0572E-01 -1.9481E-01 -1.9481E-01 -1.9481E-01 -1.8575E-01 -1.8081E-01
-1.8081E-01 -1.7193E-01 -1.7193E-01 -1.7193E-01 -1.5629E-01 -1.5629E-01
-1.5629E-01 -1.4310E-01 -1.4310E-01 -1.2534E-01 -1.2534E-01 -1.2534E-01
-1.1313E-01 -1.1258E-01 -1.1074E-01 -1.1074E-01 -1.0915E-01 -1.0915E-01
-1.0915E-01 -9.9018E-02 -9.9018E-02 -9.9018E-02 -8.6753E-02 -8.6753E-02
-8.6753E-02 -7.5328E-02 -7.5328E-02 -7.5328E-02 -6.4476E-02 -6.4476E-02
-6.4476E-02 -5.2011E-02 -4.8988E-02 -4.8988E-02 -4.8988E-02 -4.5424E-02
-4.5424E-02 -4.5424E-02 -2.0853E-02 -2.0853E-02 -2.0176E-02 -2.0176E-02
-2.0176E-02 -6.2013E-03 1.5499E-04 1.5499E-04 1.5499E-04 1.1313E-03
1.2602E-03 1.2602E-03 1.4342E-02 1.4342E-02 1.4342E-02 1.9336E-02
1.9336E-02 3.9173E-02 3.9173E-02 3.9173E-02 8.8781E-02 8.8781E-02
8.8781E-02 1.1428E-01 1.1428E-01 1.1428E-01 1.2136E-01 1.2136E-01
1.5342E-01 1.5342E-01 1.5342E-01 1.9819E-01 1.9819E-01 2.0487E-01
2.0487E-01 2.0487E-01
,Min el dens= 3.0535E-06 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 3.3862E-01 el/bohr^3 at reduced coord. 0.6200 0.7000 0.8200
ETOT 13 -353.56899283484 -1.174E-10 1.129E-08 1.590E-05 1.895E-07
5.058E-02
scprqt: <Vxc>= -3.1646010E-01 hartree
At SCF step 13, etot is converged :
for the second time, diff in etot= 1.174E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.92898394E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.92898394E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.92898394E-03 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.28394904506677E+01 1.34057026933910E+01 9.89489040346984E+00
1.50796902791615E+01 9.86257927238544E+00 8.49999999999995E+00
1.28394904506677E+01 1.34057026933910E+01 7.10510959653006E+00
1.42090605350236E+01 1.11877029773646E+01 1.07338346575633E+01
1.42090605350236E+01 1.11877029773646E+01 6.26616534243658E+00
1.07338346575633E+01 1.42090605350236E+01 1.11877029773646E+01
6.26616534243658E+00 1.42090605350236E+01 1.11877029773646E+01
8.49999999999995E+00 1.50796902791615E+01 9.86257927238544E+00
9.89489040346984E+00 1.28394904506677E+01 1.34057026933910E+01
7.10510959653006E+00 1.28394904506677E+01 1.34057026933910E+01
4.16050954933223E+00 1.34057026933910E+01 9.89489040346984E+00
1.92030972083838E+00 9.86257927238544E+00 8.49999999999995E+00
4.16050954933223E+00 1.34057026933910E+01 7.10510959653006E+00
2.79093946497628E+00 1.11877029773646E+01 1.07338346575633E+01
2.79093946497628E+00 1.11877029773646E+01 6.26616534243658E+00
1.92030972083838E+00 7.13742072761446E+00 8.49999999999995E+00
4.16050954933223E+00 3.59429730660894E+00 9.89489040346984E+00
4.16050954933223E+00 3.59429730660894E+00 7.10510959653006E+00
2.79093946497628E+00 5.81229702263528E+00 1.07338346575633E+01
2.79093946497628E+00 5.81229702263528E+00 6.26616534243658E+00
6.26616534243658E+00 2.79093946497628E+00 1.11877029773646E+01
1.07338346575633E+01 2.79093946497628E+00 1.11877029773646E+01
8.49999999999995E+00 1.92030972083838E+00 9.86257927238544E+00
9.89489040346984E+00 4.16050954933223E+00 1.34057026933910E+01
7.10510959653006E+00 4.16050954933223E+00 1.34057026933910E+01
1.50796902791615E+01 7.13742072761446E+00 8.49999999999995E+00
1.28394904506677E+01 3.59429730660894E+00 9.89489040346984E+00
1.28394904506677E+01 3.59429730660894E+00 7.10510959653006E+00
1.42090605350236E+01 5.81229702263528E+00 1.07338346575633E+01
1.42090605350236E+01 5.81229702263528E+00 6.26616534243658E+00
1.07338346575633E+01 1.42090605350236E+01 5.81229702263528E+00
8.49999999999995E+00 1.50796902791615E+01 7.13742072761446E+00
6.26616534243658E+00 1.42090605350236E+01 5.81229702263528E+00
9.89489040346984E+00 1.28394904506677E+01 3.59429730660894E+00
7.10510959653006E+00 1.28394904506677E+01 3.59429730660894E+00
6.26616534243658E+00 2.79093946497628E+00 5.81229702263528E+00
8.49999999999995E+00 1.92030972083838E+00 7.13742072761446E+00
1.07338346575633E+01 2.79093946497628E+00 5.81229702263528E+00
9.89489040346984E+00 4.16050954933223E+00 3.59429730660894E+00
7.10510959653006E+00 4.16050954933223E+00 3.59429730660894E+00
1.34057026933910E+01 9.89489040346984E+00 1.28394904506677E+01
1.11877029773646E+01 1.07338346575633E+01 1.42090605350236E+01
1.11877029773646E+01 6.26616534243658E+00 1.42090605350236E+01
1.34057026933910E+01 7.10510959653006E+00 1.28394904506677E+01
9.86257927238544E+00 8.49999999999995E+00 1.50796902791615E+01
5.81229702263528E+00 1.07338346575633E+01 1.42090605350236E+01
3.59429730660894E+00 9.89489040346984E+00 1.28394904506677E+01
3.59429730660894E+00 7.10510959653006E+00 1.28394904506677E+01
5.81229702263528E+00 6.26616534243658E+00 1.42090605350236E+01
7.13742072761446E+00 8.49999999999995E+00 1.50796902791615E+01
1.34057026933910E+01 9.89489040346984E+00 4.16050954933223E+00
1.34057026933910E+01 7.10510959653006E+00 4.16050954933223E+00
1.11877029773646E+01 1.07338346575633E+01 2.79093946497628E+00
1.11877029773646E+01 6.26616534243658E+00 2.79093946497628E+00
9.86257927238544E+00 8.49999999999995E+00 1.92030972083838E+00
3.59429730660894E+00 9.89489040346984E+00 4.16050954933223E+00
3.59429730660894E+00 7.10510959653006E+00 4.16050954933223E+00
5.81229702263528E+00 1.07338346575633E+01 2.79093946497628E+00
5.81229702263528E+00 6.26616534243658E+00 2.79093946497628E+00
7.13742072761446E+00 8.49999999999995E+00 1.92030972083838E+00
Cartesian forces (hart/bohr); max,rms= 5.05782E-02 3.21557E-02 (free atoms)
4.84474871940389E-02 5.59055714497164E-03 -2.09296167484948E-02
5.03213194418224E-02 5.05781987841302E-02 -5.78241158658936E-19
4.84474871940389E-02 5.59055714497164E-03 2.09296167484948E-02
2.29122419342810E-02 3.69313599062823E-02 -2.24577184958080E-02
2.29122419342810E-02 3.69313599062823E-02 2.24577184958080E-02
-2.24577184958080E-02 2.29122419342810E-02 3.69313599062823E-02
2.24577184958080E-02 2.29122419342810E-02 3.69313599062823E-02
3.46944695195361E-19 5.03213194418224E-02 5.05781987841302E-02
-2.09296167484948E-02 4.84474871940389E-02 5.59055714497164E-03
2.09296167484948E-02 4.84474871940389E-02 5.59055714497164E-03
-4.84474871940389E-02 5.59055714497164E-03 -2.09296167484948E-02
-5.03213194418224E-02 5.05781987841302E-02 -5.78241158658936E-19
-4.84474871940389E-02 5.59055714497164E-03 2.09296167484948E-02
-2.29122419342810E-02 3.69313599062823E-02 -2.24577184958080E-02
-2.29122419342810E-02 3.69313599062823E-02 2.24577184958080E-02
-5.03213194418224E-02 -5.05781987841302E-02 -5.78241158658936E-19
-4.84474871940389E-02 -5.59055714497164E-03 -2.09296167484948E-02
-4.84474871940389E-02 -5.59055714497164E-03 2.09296167484948E-02
-2.29122419342810E-02 -3.69313599062823E-02 -2.24577184958080E-02
-2.29122419342810E-02 -3.69313599062823E-02 2.24577184958080E-02
2.24577184958080E-02 -2.29122419342810E-02 3.69313599062823E-02
-2.24577184958080E-02 -2.29122419342810E-02 3.69313599062823E-02
3.46944695195361E-19 -5.03213194418224E-02 5.05781987841302E-02
-2.09296167484948E-02 -4.84474871940389E-02 5.59055714497164E-03
2.09296167484948E-02 -4.84474871940389E-02 5.59055714497164E-03
5.03213194418224E-02 -5.05781987841302E-02 -5.78241158658936E-19
4.84474871940389E-02 -5.59055714497164E-03 -2.09296167484948E-02
4.84474871940389E-02 -5.59055714497164E-03 2.09296167484948E-02
2.29122419342810E-02 -3.69313599062823E-02 -2.24577184958080E-02
2.29122419342810E-02 -3.69313599062823E-02 2.24577184958080E-02
-2.24577184958080E-02 2.29122419342810E-02 -3.69313599062823E-02
3.46944695195361E-19 5.03213194418224E-02 -5.05781987841302E-02
2.24577184958080E-02 2.29122419342810E-02 -3.69313599062823E-02
-2.09296167484948E-02 4.84474871940389E-02 -5.59055714497164E-03
2.09296167484948E-02 4.84474871940389E-02 -5.59055714497164E-03
2.24577184958080E-02 -2.29122419342810E-02 -3.69313599062823E-02
3.46944695195361E-19 -5.03213194418224E-02 -5.05781987841302E-02
-2.24577184958080E-02 -2.29122419342810E-02 -3.69313599062823E-02
-2.09296167484948E-02 -4.84474871940389E-02 -5.59055714497164E-03
2.09296167484948E-02 -4.84474871940389E-02 -5.59055714497164E-03
5.59055714497164E-03 -2.09296167484948E-02 4.84474871940389E-02
3.69313599062823E-02 -2.24577184958080E-02 2.29122419342810E-02
3.69313599062823E-02 2.24577184958080E-02 2.29122419342810E-02
5.59055714497164E-03 2.09296167484948E-02 4.84474871940389E-02
5.05781987841302E-02 -6.36065274524829E-19 5.03213194418224E-02
-3.69313599062823E-02 -2.24577184958080E-02 2.29122419342810E-02
-5.59055714497164E-03 -2.09296167484948E-02 4.84474871940389E-02
-5.59055714497164E-03 2.09296167484948E-02 4.84474871940389E-02
-3.69313599062823E-02 2.24577184958080E-02 2.29122419342810E-02
-5.05781987841302E-02 -6.36065274524829E-19 5.03213194418224E-02
5.59055714497164E-03 -2.09296167484948E-02 -4.84474871940389E-02
5.59055714497164E-03 2.09296167484948E-02 -4.84474871940389E-02
3.69313599062823E-02 -2.24577184958080E-02 -2.29122419342810E-02
3.69313599062823E-02 2.24577184958080E-02 -2.29122419342810E-02
5.05781987841302E-02 -6.36065274524829E-19 -5.03213194418224E-02
-5.59055714497164E-03 -2.09296167484948E-02 -4.84474871940389E-02
-5.59055714497164E-03 2.09296167484948E-02 -4.84474871940389E-02
-3.69313599062823E-02 -2.24577184958080E-02 -2.29122419342810E-02
-3.69313599062823E-02 2.24577184958080E-02 -2.29122419342810E-02
-5.05781987841302E-02 -6.36065274524829E-19 -5.03213194418224E-02
fconv : at Broyd/MD step 1, gradients have not converged yet.
max grad (force/stress) = 5.0578E-02 > tolmxf= 5.0000E-04 ha/bohr (free
atoms)
BROYDEN STEP NUMBER 2
------------------------------------------------------
KCHF141R argument 0.0000000000000000E+000 for dlog/dlog10 is 0 or less.
0x0000000100007d8c hf_err+0x4c4
0x0000000100096ff8 ppc_err+0xa8
0x0000000100097198 ._hf_dlog+0x168
0x00000001004c4f2c findmin+0x43c
0x00000001005cfe88 brdene+0x624
0x00000001005ca7b0 brdmin+0x5fcc
0x0000000100403bc4 gstate+0x10708
0x0000000100189668 driver+0x159fc
0x0000000100004760 abinit+0x4338
0x00000001000002d4 __start+0x94
-------------------------------------------------------
# makefile_macro for Hitachi SR11000
# Machine type
MACHINE=sr8k
#FC=mpif90_r #parallel
FC=f90 #serial
#FFLAGS= -w -O4 -pvfunc=3 -rdma -pvec -parallel=3 -64 -nolimit \(cont)
-loopdiag -pvdiag -pardiag=2 "-W0,'OPT(ROUGHPOW(1))'" \(cont)
"-W0,'FORM(FREE)'" #parallel
FFLAGS= -w -O4 -pvfunc=3 -64 -nolimit -loopdiag \(cont)
"-W0,'OPT(ROUGHPOW(1))'" "-W0,'FORM(FREE)'" #serial
#FFLAGS_LIBS= -w -O4 -pvec -pvfunc=3 -rdma -parallel=3 -64 -nolimit \(cont)
-loopdiag -pvdiag -pardiag=2 "-W0,'OPT(ROUGHPOW(1))'" \(cont)
"-W0,'FORM(FIXED(80))'" #parallel
FFLAGS_LIBS= -w -O4 -pvec -pvfunc=3 -rdma -64 -nolimit -loopdiag \(cont)
-pvdiag "-W0,'OPT(ROUGHPOW(1))'" "-W0,'FORM(FIXED(80))'" #serial
#FLINK= -parallel -64 "-Wl,'-bloadmap:loadmap'" #parallel
FLINK="-Wl,'-bloadmap:loadmap'" -64 # serial
AR_COMMAND= ar -X64
# C preprocessor, used to preprocess the fortran source.
CPP=/usr/ccs/lib/cpp
CPP_FLAGS=-P
# C optimized compilation.
CC=mpcc_r #parallel
#CC=cc #serial
CFLAGS=-O3 -q64 -qstrict #This is probably wrong but there is no error
messager
# Location of perl . Used to generate the script fldiff, in
~ABINIT/Utilities .
PERL=/bin/perl
####################################################################
FFLAGS_PAR=$(FFLAGS) -I/usr/mpi/include/mpif.h
# Location of the MPI library
LIBS_PAR=$(LIBS) -L/usr/mpi/lib/lib64 -lmpi
# This is a last line in makefile_macros ----------
- dlog/log10 is 0 or less, hansen . torben, 02/23/2005
- Re: [abinit-forum] dlog/log10 is 0 or less, verstraete, 02/23/2005
- Re: [abinit-forum] dlog/log10 is 0 or less, Torben M. Hansen, 02/23/2005
- Re :[abinit-forum] dlog/log10 is 0 or less, Michel Côté, 02/23/2005
- Re: [abinit-forum] dlog/log10 is 0 or less, Torben M. Hansen, 02/24/2005
- Re: [abinit-forum] dlog/log10 is 0 or less, Masayoshi Mikami, 02/24/2005
- Re: [abinit-forum] dlog/log10 is 0 or less, Torben M. Hansen, 02/24/2005
- Re: [abinit-forum] dlog/log10 is 0 or less, Masayoshi Mikami, 02/24/2005
- Re: [abinit-forum] dlog/log10 is 0 or less, Torben M. Hansen, 02/24/2005
- Re: [abinit-forum] dlog/log10 is 0 or less, verstraete, 02/23/2005
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