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{SPAM?} Question about calculating phonon at arbitrary Q-point in BZ


Chronological Thread 
  • From: "张�s" <zhangting1980323@gmail.com>
  • To: forum@abinit.org
  • Subject: {SPAM?} Question about calculating phonon at arbitrary Q-point in BZ
  • Date: Fri, 17 Nov 2006 16:03:23 +0800
  • Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:to:subject:mime-version:content-type; b=kcvAEDW2jrXq9ti2XXC/Sp+LaYLYYXKldWnEsceuRQQpKUp6+/yfrt1JsgShEoLTrySBIX2fTXlqZKF9NAkHfX6pIOMoh+In+BsYFh0eJxWtN0NM6JFX/YbE7nnUhQDsC58u0m6s43XOWDy8Wndw524QURbJbClYzE7Q/YmOfL8=
Dear abinit users:
 
     I'm calculating the (5,5) CNT's phonon-spectrum. In order to get the information of Kohn anomalies, I need to perform a phonon-calculation at arbitrary q-point in BZ. From the tutorials, I think that I should perform a SCF calculation first, then a non-SCF single-point energy at the given q-point, and followed by a phonon calculation.  In my opinion, in the first two step, the two k-points sets should differ from each other for just the given q-point, which is, kpt2=kpt1+q, and my calculation satisfies this condition. But, there are still error message like that:
 
-P-0000  hdr_check: WARNING -
-P-0000   Restart of self-consistent calculation need translated wavefunctions.
-P-0000   Indeed, critical differences between current calculation and
-P-0000   restart file have been detected in:
-P-0000         * the number, position, or weight of k-points
-P-0000 ================================================================================
-P-0000
-P-0000  inwffil: ERROR
-P-0000   The file test_000833o_DS2_WFQ cannot be used to start the
-P-0000   present calculation. It was asked that the wavefunctions be accurate, but
-P-0000   at least one of the k points could not be generated from a symmetrical one.
-P-0000   dksqmax=    3.241699E-06
-P-0000   Action: check your wf file and k point input variables.
-P-0000
-P-0000  leave_new : decision taken to exit ...
-P-0000  leave_new : synchronization done...
-P-0000  leave_new : exiting... 
 
I tried different method to represent the k-mesh, but the error remains. 
In fact, my settings work very well when calculating the K point phonon of graphite, but don't work when calculating the 5,5 CNT. That's quite strange, I'm confused
My input files and log files are attached, can someone tell me what's wrong with my settings? Thanks!
 

Attachment: graphite_K.in
Description: Binary data

Attachment: test_000833.in
Description: Binary data

Attachment: test_000833_1.in
Description: Binary data

ABINIT

Give name for formatted input file:
test_000833.in
Give name for formatted output file:
test_000833.out
Give root name for generic input files:
../SCF/SCF-3d-18o
Give root name for generic output files:
test_000833o
Give root name for generic temporary files:
test_000833
-P-0001 leave_test : synchronization done...
-P-0000 leave_test : synchronization done...

Version 4.6.5 of ABINIT
(MPI version, prepared for a ibm computer)

Copyright (C) 1998-2005 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

Starting date : Thu 16 Nov 2006.

- input file -> test_000833.in
- output file -> test_000833.out
- root for input files -> ../SCF/SCF-3d-18o
- root for output files -> test_000833o

instrng : 127 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is clda.fhi
read the values zionpsp= 4.0 , pspcod= 6 , lmax= 1

iofn2 : deduce mpsang = 2, n1xccc = 0.
-P-0000 leave_test : synchronization done...

invars1m : enter jdtset= 1
ingeo : takes atomic coordinates from input array xred

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 4, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
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 an a,b, or c plane
symaxes : the symmetry operation no. 5 is a 2_1-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
symspgr : spgroup= 51 Pm m a (=D2h^5)
getkgrid : length of smallest supercell vector (bohr)= 7.405466E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 4 and mkmem = 8, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 4 and mkqmem = 8, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 4 and mk1mem = 8, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.

invars1m : enter jdtset= 2
ingeo : takes atomic coordinates from input array xred

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 4, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
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 an a,b, or c plane
symaxes : the symmetry operation no. 5 is a 2_1-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
symspgr : spgroup= 51 Pm m a (=D2h^5)
getkgrid : length of smallest supercell vector (bohr)= 7.405466E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 16, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 16, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 16, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.

invars1m : enter jdtset= 3
ingeo : takes atomic coordinates from input array xred

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 4, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
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 an a,b, or c plane
symaxes : the symmetry operation no. 5 is a 2_1-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
symspgr : spgroup= 51 Pm m a (=D2h^5)
getkgrid : length of smallest supercell vector (bohr)= 7.405466E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 16, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 16, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 16, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.

DATASET 1 : space group Pm m a (# 51); Bravais oP (primitive ortho.)
getkgrid : length of smallest supercell vector (bohr)= 7.405466E+01
Simple Lattice Grid
symkpt : found identity, with number 1

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 3
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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 4.500000E+01 best grid ngfft= 180 180 30
max ecut= 4.974787E+01
getng: value of mgfft= 180 and nfft= 972000
getng: values of ngfft(4),ngfft(5),ngfft(6) 181 181 30
getmpw: optimal value of mpw= 53762

iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 ixc =
1
lmnmax = 2 lnmax = 2 mband = 52 mffmem =
1
P mgfft = 180 mkmem = 4 mpssoang= 2 mpw =
53762
mqgrid = 1201 natom = 20 nfft = 972000 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 0 ntypat = 1 occopt =
3
================================================================================
P This job should need less than 317.835 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 341.265 Mbytes ; DEN or POT disk file : 7.418 Mbytes.
================================================================================

Biggest array : cg(disk), with 170.6333 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 170.633 Mbytes, for testing purposes.
memana : allocated 317.835 Mbytes, for testing purposes.
The job will continue.

DATASET 2 : space group Pm m a (# 51); Bravais oP (primitive ortho.)
getkgrid : length of smallest supercell vector (bohr)= 7.405466E+01
Simple Lattice Grid
symkpt : found identity, with number 1

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 3
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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 4.500000E+01 best grid ngfft= 180 180 30
max ecut= 4.974787E+01
getng: value of mgfft= 180 and nfft= 972000
getng: values of ngfft(4),ngfft(5),ngfft(6) 181 181 30
getmpw: optimal value of mpw= 53758

iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -3 ixc =
1
lmnmax = 2 lnmax = 2 mband = 52 mffmem =
1
P mgfft = 180 mkmem = 8 mpssoang= 2 mpw =
53758
mqgrid = 1201 natom = 20 nfft = 972000 nkpt =
16
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 0 ntypat = 1 occopt =
3
================================================================================
P This job should need less than 483.719 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 682.477 Mbytes ; DEN or POT disk file : 7.418 Mbytes.
================================================================================

Biggest array : cg(disk), with 341.2393 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 341.239 Mbytes, for testing purposes.
memana : allocated 483.719 Mbytes, for testing purposes.
The job will continue.

DATASET 3 : space group Pm m a (# 51); Bravais oP (primitive ortho.)
getkgrid : length of smallest supercell vector (bohr)= 7.405466E+01
Simple Lattice Grid

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 3
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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 4.500000E+01 best grid ngfft= 180 180 30
max ecut= 4.974787E+01
getng: value of mgfft= 180 and nfft= 972000
getng: values of ngfft(4),ngfft(5),ngfft(6) 181 181 30
getmpw: optimal value of mpw= 53762
getmpw: optimal value of mpw= 53766

iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 ixc = 1 lmnmax =
2
lnmax = 2 mband = 52 mffmem = 1 mgfft =
180
P mkmem = 8 mkqmem = 8 mk1mem = 8 mpssoang=
2
mpw = 53766 mqgrid = 1201 natom = 20 nfft =
972000
nkpt = 16 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat =
1
occopt = 3
================================================================================
P This job should need less than 1322.270 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 682.578 Mbytes ; DEN or POT disk file : 7.418 Mbytes.
================================================================================

Biggest array : cg(disk), with 341.2901 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 341.290 Mbytes, for testing purposes.
memana : allocated 1322.270 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 2.8345891875E+01 2.8345891875E+01 4.6284159535E+00 Bohr
amu 1.20110000E+01
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 4.50000000E+01 Hartree
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfq1 0
getwfq2 0
getwfq3 2
irdwfk1 1
irdwfk2 0
irdwfk3 0
iscf1 7
iscf2 -3
iscf3 7
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 3.12500000E-02
0.00000000E+00 0.00000000E+00 9.37500000E-02
0.00000000E+00 0.00000000E+00 1.56250000E-01
0.00000000E+00 0.00000000E+00 2.18750000E-01
0.00000000E+00 0.00000000E+00 2.81250000E-01
0.00000000E+00 0.00000000E+00 3.43750000E-01
0.00000000E+00 0.00000000E+00 4.06250000E-01
0.00000000E+00 0.00000000E+00 4.68750000E-01
kpt2 0.00000000E+00 0.00000000E+00 3.95833333E-02
0.00000000E+00 0.00000000E+00 1.02083333E-01
0.00000000E+00 0.00000000E+00 1.64583333E-01
0.00000000E+00 0.00000000E+00 2.27083333E-01
0.00000000E+00 0.00000000E+00 2.89583333E-01
0.00000000E+00 0.00000000E+00 3.52083333E-01
0.00000000E+00 0.00000000E+00 4.14583333E-01
0.00000000E+00 0.00000000E+00 4.77083333E-01
0.00000000E+00 0.00000000E+00 -4.60416667E-01
0.00000000E+00 0.00000000E+00 -3.97916667E-01
0.00000000E+00 0.00000000E+00 -3.35416667E-01
0.00000000E+00 0.00000000E+00 -2.72916667E-01
0.00000000E+00 0.00000000E+00 -2.10416667E-01
0.00000000E+00 0.00000000E+00 -1.47916667E-01
0.00000000E+00 0.00000000E+00 -8.54166667E-02
0.00000000E+00 0.00000000E+00 -2.29166667E-02
kpt3 0.00000000E+00 0.00000000E+00 3.12500000E-02
0.00000000E+00 0.00000000E+00 9.37500000E-02
0.00000000E+00 0.00000000E+00 1.56250000E-01
0.00000000E+00 0.00000000E+00 2.18750000E-01
0.00000000E+00 0.00000000E+00 2.81250000E-01
0.00000000E+00 0.00000000E+00 3.43750000E-01
0.00000000E+00 0.00000000E+00 4.06250000E-01
0.00000000E+00 0.00000000E+00 4.68750000E-01
0.00000000E+00 0.00000000E+00 -4.68750000E-01
0.00000000E+00 0.00000000E+00 -4.06250000E-01
0.00000000E+00 0.00000000E+00 -3.43750000E-01
0.00000000E+00 0.00000000E+00 -2.81250000E-01
0.00000000E+00 0.00000000E+00 -2.18750000E-01
0.00000000E+00 0.00000000E+00 -1.56250000E-01
0.00000000E+00 0.00000000E+00 -9.37500000E-02
0.00000000E+00 0.00000000E+00 -3.12500000E-02
kptrlen 7.40546553E+01
kptopt1 1
kptopt2 1
kptopt3 3
kptrlatt 1 0 0 0 1 0 0 0 16
P mkmem1 4
P mkmem2 8
P mkmem3 8
P mkqmem1 4
P mkqmem2 8
P mkqmem3 8
P mk1mem1 4
P mk1mem2 8
P mk1mem3 8
natom 20
nband1 52
nband2 52
nband3 52
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 180 180 30
nkpt1 8
nkpt2 16
nkpt3 16
nqpt1 0
nqpt2 1
nqpt3 1
nstep 2000
nsym 8
ntypat 1
occ1 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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
occ2 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
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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occopt 3
optdriver1 0
optdriver2 0
optdriver3 1
prtden1 1
prtden2 0
prtden3 0
prtvol 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 8.33333333E-03
qpt3 0.00000000E+00 0.00000000E+00 8.33333333E-03
rfatpol 2 2
rfdir 1 1 1
rfphon1 0
rfphon2 0
rfphon3 1
shiftk1 0.00000000E+00 0.00000000E+00 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 6.33333333E-01
shiftk3 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 51
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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
tolvrs1 4.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-09
tolwfr1 0.00000000E+00
tolwfr2 4.00000000E-22
tolwfr3 0.00000000E+00
tsmear 5.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
wtk1 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst -7.0934338328E-01 -3.3397106238E+00 6.1231306117E-01
7.0934338328E-01 -3.3397106238E+00 6.1231306117E-01
1.3891474141E+00 -3.1188191147E+00 -6.1231306117E-01
2.5368677292E+00 -2.2849166639E+00 -6.1231306117E-01
2.9570061279E+00 -1.7066380824E+00 6.1231306117E-01
3.3954001574E+00 -3.5739201404E-01 6.1231306117E-01
3.3954001574E+00 3.5739201404E-01 -6.1231306117E-01
2.9570061279E+00 1.7066380824E+00 -6.1231306117E-01
2.5368677292E+00 2.2849166639E+00 6.1231306117E-01
1.3891474141E+00 3.1188191147E+00 6.1231306117E-01
7.0934338328E-01 3.3397106238E+00 -6.1231306117E-01
-7.0934338328E-01 3.3397106238E+00 -6.1231306117E-01
-1.3891474141E+00 3.1188191147E+00 6.1231306117E-01
-2.5368677292E+00 2.2849166639E+00 6.1231306117E-01
-2.9570061279E+00 1.7066380824E+00 -6.1231306117E-01
-3.3954001574E+00 3.5739201404E-01 -6.1231306117E-01
-3.3954001574E+00 -3.5739201404E-01 6.1231306117E-01
-2.9570061279E+00 -1.7066380824E+00 6.1231306117E-01
-2.5368677292E+00 -2.2849166639E+00 -6.1231306117E-01
-1.3891474141E+00 -3.1188191147E+00 -6.1231306117E-01
xcart -1.3404647230E+00 -6.3111384157E+00 1.1571039884E+00
1.3404647230E+00 -6.3111384157E+00 1.1571039884E+00
2.6251081599E+00 -5.8937139601E+00 -1.1571039884E+00
4.7939852235E+00 -4.3178667131E+00 -1.1571039884E+00
5.5879317317E+00 -3.2250785702E+00 1.1571039884E+00
6.4163763822E+00 -6.7537302579E-01 1.1571039884E+00
6.4163763822E+00 6.7537302579E-01 -1.1571039884E+00
5.5879317317E+00 3.2250785702E+00 -1.1571039884E+00
4.7939852235E+00 4.3178667131E+00 1.1571039884E+00
2.6251081599E+00 5.8937139601E+00 1.1571039884E+00
1.3404647230E+00 6.3111384157E+00 -1.1571039884E+00
-1.3404647230E+00 6.3111384157E+00 -1.1571039884E+00
-2.6251081599E+00 5.8937139601E+00 1.1571039884E+00
-4.7939852235E+00 4.3178667131E+00 1.1571039884E+00
-5.5879317317E+00 3.2250785702E+00 -1.1571039884E+00
-6.4163763822E+00 6.7537302579E-01 -1.1571039884E+00
-6.4163763822E+00 -6.7537302579E-01 1.1571039884E+00
-5.5879317317E+00 -3.2250785702E+00 1.1571039884E+00
-4.7939852235E+00 -4.3178667131E+00 -1.1571039884E+00
-2.6251081599E+00 -5.8937139601E+00 -1.1571039884E+00
xred -4.7289558885E-02 -2.2264737492E-01 2.5000000000E-01
4.7289558885E-02 -2.2264737492E-01 2.5000000000E-01
9.2609827605E-02 -2.0792127431E-01 -2.5000000000E-01
1.6912451528E-01 -1.5232777759E-01 -2.5000000000E-01
1.9713374186E-01 -1.1377587216E-01 2.5000000000E-01
2.2636001049E-01 -2.3826134269E-02 2.5000000000E-01
2.2636001049E-01 2.3826134269E-02 -2.5000000000E-01
1.9713374186E-01 1.1377587216E-01 -2.5000000000E-01
1.6912451528E-01 1.5232777759E-01 2.5000000000E-01
9.2609827605E-02 2.0792127431E-01 2.5000000000E-01
4.7289558885E-02 2.2264737492E-01 -2.5000000000E-01
-4.7289558885E-02 2.2264737492E-01 -2.5000000000E-01
-9.2609827605E-02 2.0792127431E-01 2.5000000000E-01
-1.6912451528E-01 1.5232777759E-01 2.5000000000E-01
-1.9713374186E-01 1.1377587216E-01 -2.5000000000E-01
-2.2636001049E-01 2.3826134269E-02 -2.5000000000E-01
-2.2636001049E-01 -2.3826134269E-02 2.5000000000E-01
-1.9713374186E-01 -1.1377587216E-01 2.5000000000E-01
-1.6912451528E-01 -1.5232777759E-01 -2.5000000000E-01
-9.2609827605E-02 -2.0792127431E-01 -2.5000000000E-01
znucl 6.00000

================================================================================
-P-0000 leave_test : synchronization done...

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency, jdtset= 1.

chkinp: Checking input parameters for consistency, jdtset= 2.

chkinp: Checking input parameters for consistency, jdtset= 3.
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 1
==================================================================
-P-0000

iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
Unit cell volume ucvol= 3.7188840E+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= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
- pspatm: opening atomic psp file clda.fhi
OPIUM generated C potential
6.00000 4.00000 60906 znucl, zion, pspdat
6 2 1 0 1091 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well

pspatm: WARNING -
Pseudopotential file pspxc= 2,
not equal to input ixc= 1.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.

0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.013085 amesh (Hamman grid)
pspatm: epsatm= 11.02071763
--- l ekb(1:nproj) -->
1 -5.520201
pspatm: atomic psp has been read and splines computed

1.76331482E+04 ecore*ucvol(ha*bohr**3)
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wavefunction | input file contains a
wavefunction
-P-0000 ABINIT code version 4.6.5 | ABINIT code version 4.6.5
-P-0000 date 20061116 bantot 416 natom 20 | date 20061109 bantot 416
natom 20
-P-0000 nkpt 8 nsym 8 ngfft180,180, 30 | nkpt 8 nsym 8
ngfft180,180, 30
-P-0000 ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff
45.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 rprimd: | rprimd:
-P-0000 28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
-P-0000 0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
-P-0000 0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
-P-0000 nband: | nband:
-P-0000 52 52 52 52 52 52 52 52 | 52 52 52 52 52 52
52 52
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 -1 | 1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 1 | -1 0 0 0 1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 so_typat: | so_typat:
-P-0000 1 | 1
-P-0000 istwfk: | istwfk:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 kpt: | kpt:
-P-0000 0.0000000 0.0000000 0.0312500 | 0.0000000 0.0000000
0.0312500
-P-0000 0.0000000 0.0000000 0.0937500 | 0.0000000 0.0000000
0.0937500
-P-0000 0.0000000 0.0000000 0.1562500 | 0.0000000 0.0000000
0.1562500
-P-0000 0.0000000 0.0000000 0.2187500 | 0.0000000 0.0000000
0.2187500
-P-0000 0.0000000 0.0000000 0.2812500 | 0.0000000 0.0000000
0.2812500
-P-0000 occ: | occ:
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 0.0 0.0
0.0 0.0 0.0
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 41, input occ= 0.0000000E+00 disk occ= 4.4502239E-05
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 92, input occ= 2.0000000E+00 disk occ= 1.9999975E+00
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 93, input occ= 0.0000000E+00 disk occ= 5.4398712E-05
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 144, input occ= 2.0000000E+00 disk occ= 1.9999733E+00
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 145, input occ= 0.0000000E+00 disk occ= 1.2736371E-04
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 The number of warning messages is sufficient ... stop writing them.
-P-0000
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 6.00 | 6.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 1 pspxc 2 | pspso 1 pspxc 2
-P-0000 pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
-P-0000 0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
-P-0000 0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
-P-0000 0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
-P-0000 0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
-P-0000 0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
-P-0000 0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
-P-0000 0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
-P-0000 0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
-P-0000 0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
-P-0000 0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-P-0000 -0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-P-0000 -0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-P-0000 -0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-P-0000 -0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-P-0000 -0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-P-0000 -0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-P-0000 -0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-P-0000 -0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-P-0000 -0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
-P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 53374 nband= 52 for k pt number=
1
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53514 nband= 52 for k pt number=
2
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53622 nband= 52 for k pt number=
3
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53626 nband= 52 for k pt number=
4
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
newkpt : in paral mode, only node 0 describes in the main output file the
copying of wfs.
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE

setup2: Arith. and geom. avg. npw (full set) are 53632.000 53631.859
symatm: atom number 1 is reached starting at atom
1 11 2 12 11 1 12 2
symatm: atom number 2 is reached starting at atom
2 12 1 11 12 2 11 1
symatm: atom number 3 is reached starting at atom
3 13 20 10 13 3 10 20
symatm: atom number 4 is reached starting at atom
4 14 19 9 14 4 9 19
symatm: atom number 5 is reached starting at atom
5 15 18 8 15 5 8 18
symatm: atom number 6 is reached starting at atom
6 16 17 7 16 6 7 17
symatm: atom number 7 is reached starting at atom
7 17 16 6 17 7 6 16
symatm: atom number 8 is reached starting at atom
8 18 15 5 18 8 5 15
symatm: atom number 9 is reached starting at atom
9 19 14 4 19 9 4 14
symatm: atom number 10 is reached starting at atom
10 20 13 3 20 10 3 13
symatm: atom number 11 is reached starting at atom
11 1 12 2 1 11 2 12
symatm: atom number 12 is reached starting at atom
12 2 11 1 2 12 1 11
symatm: atom number 13 is reached starting at atom
13 3 10 20 3 13 20 10
symatm: atom number 14 is reached starting at atom
14 4 9 19 4 14 19 9
symatm: atom number 15 is reached starting at atom
15 5 8 18 5 15 18 8
symatm: atom number 16 is reached starting at atom
16 6 7 17 6 16 17 7
symatm: atom number 17 is reached starting at atom
17 7 6 16 7 17 16 6
symatm: atom number 18 is reached starting at atom
18 8 5 15 8 18 15 5
symatm: atom number 19 is reached starting at atom
19 9 4 14 9 19 14 4
symatm: atom number 20 is reached starting at atom
20 10 3 13 10 20 13 3
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286

ewald : nr and ng are 6 and 30
rhohxc_coll : enter with option, nspden 1 1

ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
-P-0000 cgwf: converged with tan2th= -4.2529E-16
-P-0000 cgwf: converged with tan2th= 2.3124E-16
-P-0000 cgwf: converged with tan2th= -3.7909E-16
-P-0000 cgwf: converged with tan2th= 1.3714E-18
-P-0000 cgwf: converged with tan2th= -3.5886E-16
-P-0000 cgwf: converged with tan2th= -7.8970E-17
-P-0000 cgwf: converged with tan2th= -4.3124E-16
-P-0000 cgwf: converged with tan2th= -6.1063E-17
-P-0000 cgwf: converged with tan2th= 5.9280E-17
-P-0000 cgwf: converged with tan2th= 3.7290E-16
-P-0000 cgwf: converged with tan2th= -8.8960E-17
-P-0000 cgwf: converged with tan2th= 2.7615E-16
-P-0000 cgwf: converged with tan2th= 1.4247E-16
-P-0000 cgwf: converged with tan2th= 2.2355E-16
-P-0000 cgwf: converged with tan2th= -3.6013E-19
-P-0000 cgwf: converged with tan2th= -1.0334E-16
-P-0000 cgwf: converged with tan2th= -1.7846E-16
-P-0000 cgwf: converged with tan2th= 1.5235E-17
-P-0000 cgwf: converged with tan2th= -3.3240E-16
-P-0000 cgwf: converged with tan2th= -2.2076E-16
-P-0000 cgwf: converged with tan2th= -1.8808E-16
-P-0000 cgwf: converged with tan2th= -1.3557E-17
-P-0000 cgwf: converged with tan2th= -3.4502E-16
-P-0000 cgwf: converged with tan2th= -3.1031E-16
-P-0000 cgwf: converged with tan2th= -3.8304E-16
-P-0000 cgwf: converged with tan2th= -3.5889E-16
-P-0000 cgwf: converged with tan2th= 9.2004E-17
-P-0000 cgwf: converged with tan2th= -1.2981E-16
-P-0000 cgwf: converged with tan2th= -3.4352E-16
-P-0000 cgwf: converged with tan2th= 1.5777E-16
-P-0000 cgwf: converged with tan2th= -3.9354E-16
-P-0000 cgwf: converged with tan2th= -3.1651E-16
-P-0000 cgwf: converged with tan2th= -3.9099E-16
-P-0000 cgwf: converged with tan2th= -4.6756E-17
-P-0000 cgwf: converged with tan2th= -1.3284E-16
-P-0000 cgwf: converged with tan2th= -1.1773E-16
-P-0000 cgwf: converged with tan2th= -3.8440E-16
-P-0000 cgwf: converged with tan2th= -3.8428E-16
-P-0000 cgwf: converged with tan2th= 4.0903E-16
-P-0000 cgwf: converged with tan2th= -1.9403E-16
-P-0000 cgwf: converged with tan2th= -1.0195E-16
-P-0000 cgwf: converged with tan2th= -2.4214E-16
-P-0000 cgwf: converged with tan2th= 3.1328E-16
-P-0000 cgwf: converged with tan2th= 1.1451E-16
-P-0000 cgwf: converged with tan2th= -1.0004E-16
-P-0000 cgwf: converged with tan2th= 3.4600E-17
-P-0000 cgwf: converged with tan2th= -3.6115E-16
-P-0000 cgwf: converged with tan2th= -2.3719E-16
-P-0000 cgwf: converged with tan2th= -1.8362E-16
-P-0000 cgwf: converged with tan2th= -3.1966E-16
-P-0000 cgwf: converged with tan2th= -4.2879E-16
-P-0000 cgwf: converged with tan2th= 3.2626E-16
-P-0000 cgwf: converged with tan2th= -6.9412E-18
-P-0000 cgwf: converged with tan2th= -8.8190E-17
-P-0000 cgwf: converged with tan2th= -1.6566E-16
-P-0000 cgwf: converged with tan2th= -1.8570E-16
-P-0000 cgwf: converged with tan2th= 2.8159E-17
-P-0000 cgwf: converged with tan2th= -2.6514E-16
-P-0000 cgwf: converged with tan2th= -1.3578E-16
-P-0000 cgwf: converged with tan2th= -3.3887E-16
-P-0000 cgwf: converged with tan2th= -3.0064E-16
-P-0000 cgwf: converged with tan2th= -4.0204E-16
-P-0000 cgwf: converged with tan2th= 2.1738E-16
-P-0000 cgwf: converged with tan2th= -3.0263E-16
-P-0000 cgwf: converged with tan2th= -1.7498E-16
-P-0000 cgwf: converged with tan2th= -3.7422E-16
-P-0000 cgwf: converged with tan2th= -2.4158E-16
-P-0000 cgwf: converged with tan2th= -1.2678E-16
-P-0000 cgwf: converged with tan2th= -1.4403E-16
-P-0000 cgwf: converged with tan2th= 1.2937E-16
-P-0000 cgwf: converged with tan2th= 2.8556E-16
-P-0000 cgwf: converged with tan2th= -1.0795E-16
-P-0000 cgwf: converged with tan2th= 1.8096E-16
-P-0000 cgwf: converged with tan2th= -3.2080E-16
-P-0000 cgwf: converged with tan2th= -4.4696E-17
-P-0000 cgwf: converged with tan2th= -1.9602E-16
-P-0000 cgwf: converged with tan2th= -3.3733E-16
-P-0000 cgwf: converged with tan2th= 3.9988E-17
-P-0000 cgwf: converged with tan2th= -3.4669E-16
-P-0000 cgwf: converged with tan2th= -2.7969E-16
-P-0000 cgwf: converged with tan2th= -3.2197E-16
-P-0000 cgwf: converged with tan2th= 2.3347E-16
-P-0000 cgwf: converged with tan2th= -4.1722E-16
-P-0000 cgwf: converged with tan2th= 4.1589E-16
-P-0000 cgwf: converged with tan2th= 4.0382E-16
-P-0000 cgwf: converged with tan2th= -2.1231E-16
-P-0000 cgwf: converged with tan2th= 6.7593E-17
-P-0000 cgwf: converged with tan2th= -2.8173E-17
-P-0000 cgwf: converged with tan2th= -6.2062E-17
-P-0000 cgwf: converged with tan2th= -3.4627E-16
-P-0000 cgwf: converged with tan2th= 2.2869E-16
-P-0000 cgwf: converged with tan2th= -3.0041E-16
-P-0000 cgwf: converged with tan2th= 2.9737E-16
-P-0000 cgwf: converged with tan2th= 2.4162E-16
-P-0000 cgwf: converged with tan2th= -1.9966E-16
-P-0000 cgwf: converged with tan2th= 9.6453E-17
-P-0000 cgwf: converged with tan2th= -1.9231E-16
-P-0000 cgwf: converged with tan2th= -2.4572E-16
-P-0000 cgwf: converged with tan2th= 1.2398E-16
-P-0000 cgwf: converged with tan2th= -6.6764E-17
-P-0000 cgwf: converged with tan2th= 2.9598E-16
-P-0000 cgwf: converged with tan2th= 2.3876E-16
-P-0000 cgwf: converged with tan2th= -2.1690E-16
-P-0000 cgwf: converged with tan2th= 2.5975E-16
-P-0000 cgwf: converged with tan2th= 4.2327E-16
-P-0000 cgwf: converged with tan2th= 1.0544E-16
-P-0000 cgwf: converged with tan2th= 3.4687E-16
-P-0000 cgwf: converged with tan2th= -6.7037E-17
-P-0000 cgwf: converged with tan2th= -1.0645E-16
-P-0000 cgwf: converged with tan2th= -3.5461E-16
-P-0000 cgwf: converged with tan2th= -4.1879E-16
-P-0000 cgwf: converged with tan2th= -3.2781E-16
-P-0000 cgwf: converged with tan2th= -3.1199E-16
-P-0000 cgwf: converged with tan2th= 2.4057E-17
-P-0000 cgwf: converged with tan2th= 4.3703E-16
-P-0000 cgwf: converged with tan2th= -1.8071E-16
-P-0000 cgwf: converged with tan2th= 1.8011E-17
-P-0000 cgwf: converged with tan2th= 6.5224E-17
-P-0000 cgwf: converged with tan2th= -3.2189E-16
-P-0000 cgwf: converged with tan2th= -1.7750E-16
-P-0000 cgwf: converged with tan2th= -3.0529E-16
-P-0000 cgwf: converged with tan2th= 5.9303E-17
-P-0000 cgwf: converged with tan2th= -2.6731E-16
-P-0000 cgwf: converged with tan2th= 1.4902E-16
-P-0000 cgwf: converged with tan2th= -4.4371E-16
-P-0000 cgwf: converged with tan2th= -6.5261E-17
-P-0000 cgwf: converged with tan2th= -3.4215E-16
-P-0000 cgwf: converged with tan2th= 3.1756E-16
-P-0000 cgwf: converged with tan2th= -3.9897E-16
-P-0000 cgwf: converged with tan2th= 4.2211E-17
-P-0000 cgwf: converged with tan2th= -2.2831E-16
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 48
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000
rhohxc_coll : enter with option, nspden 1 1
ETOT 1 -114.00378152780 -1.140E+02 3.117E-09 1.003E-17 7.174E-08
7.174E-08
scprqt: <Vxc>= -1.5288512E-01 hartree

Simple mixing update:
residual square of the potential : 0.178437849344816006E-17

ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
-P-0000 cgwf: converged with tan2th= -1.4533E-16
-P-0000 cgwf: converged with tan2th= 1.9072E-16
-P-0000 cgwf: converged with tan2th= -1.0564E-16
-P-0000 cgwf: converged with tan2th= -2.9529E-16
-P-0000 cgwf: converged with tan2th= -2.4929E-16
-P-0000 cgwf: converged with tan2th= 2.2656E-17
-P-0000 cgwf: converged with tan2th= -4.3353E-16
-P-0000 cgwf: converged with tan2th= -7.5306E-17
-P-0000 cgwf: converged with tan2th= 4.0208E-18
-P-0000 cgwf: converged with tan2th= 2.6522E-16
-P-0000 cgwf: converged with tan2th= -3.3557E-16
-P-0000 cgwf: converged with tan2th= 2.5456E-16
-P-0000 cgwf: converged with tan2th= 3.3541E-16
-P-0000 cgwf: converged with tan2th= -1.3011E-16
-P-0000 cgwf: converged with tan2th= -3.7769E-16
-P-0000 cgwf: converged with tan2th= 3.3563E-16
-P-0000 cgwf: converged with tan2th= -2.0805E-17
-P-0000 cgwf: converged with tan2th= 1.1850E-16
-P-0000 cgwf: converged with tan2th= -1.1160E-16
-P-0000 cgwf: converged with tan2th= 1.1353E-16
-P-0000 cgwf: converged with tan2th= -2.7091E-16
-P-0000 cgwf: converged with tan2th= -1.9231E-16
-P-0000 cgwf: converged with tan2th= -9.0557E-17
-P-0000 cgwf: converged with tan2th= -2.0345E-16
-P-0000 cgwf: converged with tan2th= -4.9153E-17
-P-0000 cgwf: converged with tan2th= -4.4387E-16
-P-0000 cgwf: converged with tan2th= 2.6912E-16
-P-0000 cgwf: converged with tan2th= 4.8425E-19
-P-0000 cgwf: converged with tan2th= 3.9322E-16
-P-0000 cgwf: converged with tan2th= 6.2760E-18
-P-0000 cgwf: converged with tan2th= -1.6326E-16
-P-0000 cgwf: converged with tan2th= -5.3835E-17
-P-0000 cgwf: converged with tan2th= -1.5053E-16
-P-0000 cgwf: converged with tan2th= -3.6918E-16
-P-0000 cgwf: converged with tan2th= -1.4265E-16
-P-0000 cgwf: converged with tan2th= -2.9891E-16
-P-0000 cgwf: converged with tan2th= 2.9625E-17
-P-0000 cgwf: converged with tan2th= -1.6248E-16
-P-0000 cgwf: converged with tan2th= -1.0902E-16
-P-0000 cgwf: converged with tan2th= -2.4584E-16
-P-0000 cgwf: converged with tan2th= -2.3298E-16
-P-0000 cgwf: converged with tan2th= -2.1875E-16
-P-0000 cgwf: converged with tan2th= 3.3416E-16
-P-0000 cgwf: converged with tan2th= 1.6156E-16
-P-0000 cgwf: converged with tan2th= 4.2782E-16
-P-0000 cgwf: converged with tan2th= -3.6212E-16
-P-0000 cgwf: converged with tan2th= -4.2906E-16
-P-0000 cgwf: converged with tan2th= -7.2661E-17
-P-0000 cgwf: converged with tan2th= 2.8135E-16
-P-0000 cgwf: converged with tan2th= 2.1424E-16
-P-0000 cgwf: converged with tan2th= 6.5303E-17
-P-0000 cgwf: converged with tan2th= -2.6382E-16
-P-0000 cgwf: converged with tan2th= 1.0532E-16
-P-0000 cgwf: converged with tan2th= 3.1556E-16
-P-0000 cgwf: converged with tan2th= -2.0370E-16
-P-0000 cgwf: converged with tan2th= -3.7572E-16
-P-0000 cgwf: converged with tan2th= -5.5925E-17
-P-0000 cgwf: converged with tan2th= 1.3070E-16
-P-0000 cgwf: converged with tan2th= 3.9802E-16
-P-0000 cgwf: converged with tan2th= 2.7967E-16
-P-0000 cgwf: converged with tan2th= -1.4208E-16
-P-0000 cgwf: converged with tan2th= -3.6271E-16
-P-0000 cgwf: converged with tan2th= -4.1421E-16
-P-0000 cgwf: converged with tan2th= -4.4109E-16
-P-0000 cgwf: converged with tan2th= 1.6369E-16
-P-0000 cgwf: converged with tan2th= -1.0381E-16
-P-0000 cgwf: converged with tan2th= -1.7167E-16
-P-0000 cgwf: converged with tan2th= -1.0599E-16
-P-0000 cgwf: converged with tan2th= -1.1710E-16
-P-0000 cgwf: converged with tan2th= -4.2975E-16
-P-0000 cgwf: converged with tan2th= 7.3613E-17
-P-0000 cgwf: converged with tan2th= -3.4865E-16
-P-0000 cgwf: converged with tan2th= 1.3861E-16
-P-0000 cgwf: converged with tan2th= -1.6573E-16
-P-0000 cgwf: converged with tan2th= 9.1672E-17
-P-0000 cgwf: converged with tan2th= -3.8234E-17
-P-0000 cgwf: converged with tan2th= -3.4149E-16
-P-0000 cgwf: converged with tan2th= -4.2717E-16
-P-0000 cgwf: converged with tan2th= -1.4443E-16
-P-0000 cgwf: converged with tan2th= -2.8663E-16
-P-0000 cgwf: converged with tan2th= -2.9461E-16
-P-0000 cgwf: converged with tan2th= -2.1409E-16
-P-0000 cgwf: converged with tan2th= -3.9505E-16
-P-0000 cgwf: converged with tan2th= -3.5316E-16
-P-0000 cgwf: converged with tan2th= 3.1068E-16
-P-0000 cgwf: converged with tan2th= 3.4470E-18
-P-0000 cgwf: converged with tan2th= -1.3272E-16
-P-0000 cgwf: converged with tan2th= 2.4154E-16
-P-0000 cgwf: converged with tan2th= -2.6693E-16
-P-0000 cgwf: converged with tan2th= -4.5557E-17
-P-0000 cgwf: converged with tan2th= 1.3757E-16
-P-0000 cgwf: converged with tan2th= -3.2548E-16
-P-0000 cgwf: converged with tan2th= -1.5442E-16
-P-0000 cgwf: converged with tan2th= -4.9194E-17
-P-0000 cgwf: converged with tan2th= -1.9135E-16
-P-0000 cgwf: converged with tan2th= -1.6114E-16
-P-0000 cgwf: converged with tan2th= -2.3349E-16
-P-0000 cgwf: converged with tan2th= -3.2352E-16
-P-0000 cgwf: converged with tan2th= 6.1786E-17
-P-0000 cgwf: converged with tan2th= -1.1932E-16
-P-0000 cgwf: converged with tan2th= 2.0100E-16
-P-0000 cgwf: converged with tan2th= -1.5789E-16
-P-0000 cgwf: converged with tan2th= -2.0577E-16
-P-0000 cgwf: converged with tan2th= -1.4707E-16
-P-0000 cgwf: converged with tan2th= -3.1882E-16
-P-0000 cgwf: converged with tan2th= -2.1029E-16
-P-0000 cgwf: converged with tan2th= 4.3824E-16
-P-0000 cgwf: converged with tan2th= -3.0998E-16
-P-0000 cgwf: converged with tan2th= 2.5009E-16
-P-0000 cgwf: converged with tan2th= -5.1655E-17
-P-0000 cgwf: converged with tan2th= -4.3244E-16
-P-0000 cgwf: converged with tan2th= 1.5750E-16
-P-0000 cgwf: converged with tan2th= 4.1381E-16
-P-0000 cgwf: converged with tan2th= -2.1936E-16
-P-0000 cgwf: converged with tan2th= 8.1381E-17
-P-0000 cgwf: converged with tan2th= -2.2609E-16
-P-0000 cgwf: converged with tan2th= 3.1428E-16
-P-0000 cgwf: converged with tan2th= -3.5854E-16
-P-0000 cgwf: converged with tan2th= -2.0080E-16
-P-0000 cgwf: converged with tan2th= -3.5311E-16
-P-0000 cgwf: converged with tan2th= -4.3293E-16
-P-0000 cgwf: converged with tan2th= 4.7993E-18
-P-0000 cgwf: converged with tan2th= -4.3756E-16
-P-0000 cgwf: converged with tan2th= 2.9085E-16
-P-0000 cgwf: converged with tan2th= -1.6619E-16
-P-0000 cgwf: converged with tan2th= -1.1093E-16
-P-0000 cgwf: converged with tan2th= 4.3876E-16
-P-0000 cgwf: converged with tan2th= 6.2921E-17
-P-0000 cgwf: converged with tan2th= 1.3209E-16
-P-0000 cgwf: converged with tan2th= -3.2697E-16
-P-0000 cgwf: converged with tan2th= -2.6553E-16
-P-0000 cgwf: converged with tan2th= -1.4106E-16
-P-0000 cgwf: converged with tan2th= 2.5461E-16
-P-0000 cgwf: converged with tan2th= -3.6842E-16
-P-0000 cgwf: converged with tan2th= 2.9905E-16
-P-0000 cgwf: converged with tan2th= 5.6381E-17
-P-0000 cgwf: converged with tan2th= -2.0631E-16
-P-0000 cgwf: converged with tan2th= -3.1628E-16
-P-0000 cgwf: converged with tan2th= -4.1068E-16
-P-0000 cgwf: converged with tan2th= -4.2382E-16
-P-0000 cgwf: converged with tan2th= -4.2333E-17
-P-0000 cgwf: converged with tan2th= -2.7542E-16
-P-0000 cgwf: converged with tan2th= 1.1402E-16
-P-0000 cgwf: converged with tan2th= -1.1003E-17
-P-0000 cgwf: converged with tan2th= -3.9349E-16
-P-0000 cgwf: converged with tan2th= 8.8163E-17
-P-0000 cgwf: converged with tan2th= 1.2675E-17
-P-0000 cgwf: converged with tan2th= 1.6206E-16
-P-0000 cgwf: converged with tan2th= -2.9217E-16
-P-0000 cgwf: converged with tan2th= 5.0409E-17
-P-0000 cgwf: converged with tan2th= -3.4744E-16
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000
rhohxc_coll : enter with option, nspden 1 1
ETOT 2 -114.00378152780 -6.821E-13 3.076E-09 6.447E-18 3.889E-14
7.174E-08
scprqt: <Vxc>= -1.5288512E-01 hartree

Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.600 0.400

ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
-P-0000 cgwf: converged with tan2th= -3.7365E-16
-P-0000 cgwf: converged with tan2th= 2.4287E-17
-P-0000 cgwf: converged with tan2th= 1.6651E-16
-P-0000 cgwf: converged with tan2th= -1.9251E-16
-P-0000 cgwf: converged with tan2th= 2.4925E-16
-P-0000 cgwf: converged with tan2th= -1.8769E-16
-P-0000 cgwf: converged with tan2th= -1.8950E-16
-P-0000 cgwf: converged with tan2th= 4.1637E-16
-P-0000 cgwf: converged with tan2th= 2.3517E-16
-P-0000 cgwf: converged with tan2th= -1.1262E-16
-P-0000 cgwf: converged with tan2th= -1.9917E-16
-P-0000 cgwf: converged with tan2th= -1.7416E-16
-P-0000 cgwf: converged with tan2th= 1.5745E-17
-P-0000 cgwf: converged with tan2th= -3.6379E-16
-P-0000 cgwf: converged with tan2th= -9.2763E-17
-P-0000 cgwf: converged with tan2th= -3.4187E-16
-P-0000 cgwf: converged with tan2th= 1.4180E-16
-P-0000 cgwf: converged with tan2th= -7.7829E-17
-P-0000 cgwf: converged with tan2th= 5.4614E-17
-P-0000 cgwf: converged with tan2th= -2.8683E-16
-P-0000 cgwf: converged with tan2th= 6.1534E-17
-P-0000 cgwf: converged with tan2th= -6.8904E-17
-P-0000 cgwf: converged with tan2th= -1.8611E-17
-P-0000 cgwf: converged with tan2th= 3.0135E-16
-P-0000 cgwf: converged with tan2th= -1.9556E-16
-P-0000 cgwf: converged with tan2th= -3.5603E-16
-P-0000 cgwf: converged with tan2th= 3.2678E-17
-P-0000 cgwf: converged with tan2th= -6.0757E-17
-P-0000 cgwf: converged with tan2th= -6.0277E-17
-P-0000 cgwf: converged with tan2th= 2.1121E-16
-P-0000 cgwf: converged with tan2th= 2.6647E-16
-P-0000 cgwf: converged with tan2th= -2.4694E-16
-P-0000 cgwf: converged with tan2th= -6.2012E-17
-P-0000 cgwf: converged with tan2th= -1.7082E-16
-P-0000 cgwf: converged with tan2th= -4.0584E-16
-P-0000 cgwf: converged with tan2th= 1.7984E-16
-P-0000 cgwf: converged with tan2th= 3.8056E-16
-P-0000 cgwf: converged with tan2th= -5.0180E-17
-P-0000 cgwf: converged with tan2th= -3.6532E-16
-P-0000 cgwf: converged with tan2th= -4.5762E-17
-P-0000 cgwf: converged with tan2th= -3.2292E-16
-P-0000 cgwf: converged with tan2th= 1.5633E-16
-P-0000 cgwf: converged with tan2th= -2.4140E-16
-P-0000 cgwf: converged with tan2th= -3.0624E-16
-P-0000 cgwf: converged with tan2th= -1.6939E-16
-P-0000 cgwf: converged with tan2th= 2.5290E-16
-P-0000 cgwf: converged with tan2th= -1.8304E-16
-P-0000 cgwf: converged with tan2th= 2.5731E-16
-P-0000 cgwf: converged with tan2th= -1.3720E-16
-P-0000 cgwf: converged with tan2th= -4.0131E-16
-P-0000 cgwf: converged with tan2th= -3.0206E-17
-P-0000 cgwf: converged with tan2th= 1.0180E-16
-P-0000 cgwf: converged with tan2th= -2.0796E-16
-P-0000 cgwf: converged with tan2th= -2.5678E-16
-P-0000 cgwf: converged with tan2th= -1.2319E-16
-P-0000 cgwf: converged with tan2th= -1.5781E-16
-P-0000 cgwf: converged with tan2th= -8.6076E-17
-P-0000 cgwf: converged with tan2th= -4.0093E-16
-P-0000 cgwf: converged with tan2th= 1.8823E-16
-P-0000 cgwf: converged with tan2th= 3.1938E-16
-P-0000 cgwf: converged with tan2th= -3.1214E-16
-P-0000 cgwf: converged with tan2th= -4.0289E-16
-P-0000 cgwf: converged with tan2th= -3.8536E-17
-P-0000 cgwf: converged with tan2th= 4.4353E-16
-P-0000 cgwf: converged with tan2th= 5.6272E-17
-P-0000 cgwf: converged with tan2th= 2.7780E-16
-P-0000 cgwf: converged with tan2th= -1.8306E-16
-P-0000 cgwf: converged with tan2th= 2.8862E-16
-P-0000 cgwf: converged with tan2th= -2.9918E-16
-P-0000 cgwf: converged with tan2th= 4.0327E-16
-P-0000 cgwf: converged with tan2th= -7.3210E-17
-P-0000 cgwf: converged with tan2th= -4.1056E-16
-P-0000 cgwf: converged with tan2th= 1.7101E-16
-P-0000 cgwf: converged with tan2th= -3.4247E-16
-P-0000 cgwf: converged with tan2th= 1.7794E-16
-P-0000 cgwf: converged with tan2th= -1.3141E-16
-P-0000 cgwf: converged with tan2th= -3.6614E-16
-P-0000 cgwf: converged with tan2th= -3.5404E-17
-P-0000 cgwf: converged with tan2th= -2.6210E-16
-P-0000 cgwf: converged with tan2th= -2.5760E-17
-P-0000 cgwf: converged with tan2th= 8.0562E-17
-P-0000 cgwf: converged with tan2th= -2.4680E-16
-P-0000 cgwf: converged with tan2th= 8.7211E-18
-P-0000 cgwf: converged with tan2th= -1.3648E-16
-P-0000 cgwf: converged with tan2th= 5.5439E-17
-P-0000 cgwf: converged with tan2th= 2.1835E-16
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000
rhohxc_coll : enter with option, nspden 1 1
ETOT 3 -114.00378152780 -1.279E-12 1.696E-09 6.173E-18 1.565E-14
7.174E-08
scprqt: <Vxc>= -1.5288512E-01 hartree

Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.373 0.370 0.258

ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
-P-0000 cgwf: converged with tan2th= -3.5548E-16
-P-0000 cgwf: converged with tan2th= 1.7995E-16
-P-0000 cgwf: converged with tan2th= -2.3287E-16
-P-0000 cgwf: converged with tan2th= 2.2425E-16
-P-0000 cgwf: converged with tan2th= -4.1754E-16
-P-0000 cgwf: converged with tan2th= 1.0800E-16
-P-0000 cgwf: converged with tan2th= 8.7262E-17
-P-0000 cgwf: converged with tan2th= -9.1826E-17
-P-0000 cgwf: converged with tan2th= -7.0616E-17
-P-0000 cgwf: converged with tan2th= 4.3607E-16
-P-0000 cgwf: converged with tan2th= 2.6083E-16
-P-0000 cgwf: converged with tan2th= -4.4137E-16
-P-0000 cgwf: converged with tan2th= 3.0677E-16
-P-0000 cgwf: converged with tan2th= -6.9118E-17
-P-0000 cgwf: converged with tan2th= -9.3116E-17
-P-0000 cgwf: converged with tan2th= -1.5639E-16
-P-0000 cgwf: converged with tan2th= -2.6098E-16
-P-0000 cgwf: converged with tan2th= -3.9996E-16
-P-0000 cgwf: converged with tan2th= -4.2597E-16
-P-0000 cgwf: converged with tan2th= -4.4254E-16
-P-0000 cgwf: converged with tan2th= 2.8166E-17
-P-0000 cgwf: converged with tan2th= -1.7329E-16
-P-0000 cgwf: converged with tan2th= -4.0715E-16
-P-0000 cgwf: converged with tan2th= -3.4129E-16
-P-0000 cgwf: converged with tan2th= -3.5017E-16
-P-0000 cgwf: converged with tan2th= -2.6691E-16
-P-0000 cgwf: converged with tan2th= -1.0998E-16
-P-0000 cgwf: converged with tan2th= -2.9994E-16
-P-0000 cgwf: converged with tan2th= -2.3968E-16
-P-0000 cgwf: converged with tan2th= -4.1320E-16
-P-0000 cgwf: converged with tan2th= 3.7972E-17
-P-0000 cgwf: converged with tan2th= -1.3917E-16
-P-0000 cgwf: converged with tan2th= 2.9655E-16
-P-0000 cgwf: converged with tan2th= -2.5946E-16
-P-0000 cgwf: converged with tan2th= -1.6716E-16
-P-0000 cgwf: converged with tan2th= 2.3136E-16
-P-0000 cgwf: converged with tan2th= 1.0563E-17
-P-0000 cgwf: converged with tan2th= -3.2645E-16
-P-0000 cgwf: converged with tan2th= -1.0114E-16
-P-0000 cgwf: converged with tan2th= -2.6780E-16
-P-0000 cgwf: converged with tan2th= -4.4350E-16
-P-0000 cgwf: converged with tan2th= -1.9714E-16
-P-0000 cgwf: converged with tan2th= 2.5234E-16
-P-0000 cgwf: converged with tan2th= -2.0159E-16
-P-0000 cgwf: converged with tan2th= -3.9410E-16
-P-0000 cgwf: converged with tan2th= -4.1184E-16
-P-0000 cgwf: converged with tan2th= -3.6450E-16
-P-0000 cgwf: converged with tan2th= -4.3059E-17
-P-0000 cgwf: converged with tan2th= -3.8132E-16
-P-0000 cgwf: converged with tan2th= -7.9346E-17
-P-0000 cgwf: converged with tan2th= 2.7396E-17
-P-0000 cgwf: converged with tan2th= 3.1643E-17
-P-0000 cgwf: converged with tan2th= -3.2287E-17
-P-0000 cgwf: converged with tan2th= -1.7084E-16
-P-0000 cgwf: converged with tan2th= 3.2798E-17
-P-0000 cgwf: converged with tan2th= 4.3673E-17
-P-0000 cgwf: converged with tan2th= -9.6579E-17
-P-0000 cgwf: converged with tan2th= 3.6256E-16
-P-0000 cgwf: converged with tan2th= -1.4104E-16
-P-0000 cgwf: converged with tan2th= 7.3696E-17
-P-0000 cgwf: converged with tan2th= -4.1740E-16
-P-0000 cgwf: converged with tan2th= -2.9162E-16
-P-0000 cgwf: converged with tan2th= -1.2357E-16
-P-0000 cgwf: converged with tan2th= -1.6422E-16
-P-0000 cgwf: converged with tan2th= 4.4377E-16
-P-0000 cgwf: converged with tan2th= 3.9000E-16
-P-0000 cgwf: converged with tan2th= -2.5261E-16
-P-0000 cgwf: converged with tan2th= 1.2766E-16
-P-0000 cgwf: converged with tan2th= -1.5210E-16
-P-0000 cgwf: converged with tan2th= -1.4271E-16
-P-0000 cgwf: converged with tan2th= 3.9172E-16
-P-0000 cgwf: converged with tan2th= 4.1203E-18
-P-0000 cgwf: converged with tan2th= -4.2744E-16
-P-0000 cgwf: converged with tan2th= -1.8845E-16
-P-0000 cgwf: converged with tan2th= 3.6848E-16
-P-0000 cgwf: converged with tan2th= -1.3779E-16
-P-0000 cgwf: converged with tan2th= -1.5597E-16
-P-0000 cgwf: converged with tan2th= 2.0249E-16
-P-0000 cgwf: converged with tan2th= 1.0584E-16
-P-0000 cgwf: converged with tan2th= -3.7156E-16
-P-0000 cgwf: converged with tan2th= 2.2124E-17
-P-0000 cgwf: converged with tan2th= -8.7757E-17
-P-0000 cgwf: converged with tan2th= 2.1210E-16
-P-0000 cgwf: converged with tan2th= 3.6498E-16
-P-0000 cgwf: converged with tan2th= -1.6283E-16
-P-0000 cgwf: converged with tan2th= -5.6198E-17
-P-0000 cgwf: converged with tan2th= 1.5991E-16
-P-0000 cgwf: converged with tan2th= -2.7540E-16
-P-0000 cgwf: converged with tan2th= -7.0572E-17
-P-0000 cgwf: converged with tan2th= 4.3108E-16
-P-0000 cgwf: converged with tan2th= 8.6604E-18
-P-0000 cgwf: converged with tan2th= -7.3385E-17
-P-0000 cgwf: converged with tan2th= 1.5837E-17
-P-0000 cgwf: converged with tan2th= -2.5899E-16
-P-0000 cgwf: converged with tan2th= -1.8657E-16
-P-0000 cgwf: converged with tan2th= 3.5979E-16
-P-0000 cgwf: converged with tan2th= -3.2477E-16
-P-0000 cgwf: converged with tan2th= 1.0758E-16
-P-0000 cgwf: converged with tan2th= -3.4049E-16
-P-0000 cgwf: converged with tan2th= 2.0366E-16
-P-0000 cgwf: converged with tan2th= -8.9545E-17
-P-0000 cgwf: converged with tan2th= -1.7677E-16
-P-0000 cgwf: converged with tan2th= -9.7734E-17
-P-0000 cgwf: converged with tan2th= -1.6008E-16
-P-0000 cgwf: converged with tan2th= -2.8565E-17
-P-0000 cgwf: converged with tan2th= -1.5263E-16
-P-0000 cgwf: converged with tan2th= -7.5793E-17
-P-0000 cgwf: converged with tan2th= 3.3631E-17
-P-0000 cgwf: converged with tan2th= 3.3925E-16
-P-0000 cgwf: converged with tan2th= -7.4285E-17
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000
rhohxc_coll : enter with option, nspden 1 1
ETOT 4 -114.00378152780 -5.826E-13 3.035E-09 3.069E-18 1.954E-14
7.174E-08
scprqt: <Vxc>= -1.5288512E-01 hartree

At SCF step 4 vres2 = 3.07E-18 < tolvrs= 4.00E-18 =>converged.
-P-0000 leave_test : synchronization done...
forstrnps: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...
forstrnps: loop on k-points and spins done in parallel

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.47877900E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.54954271E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.48071754E-07 sigma(2 1)= 0.00000000E+00

ioarr: writing density data
ioarr: file name is test_000833o_DS1_DEN
ioarr: data written to disk file test_000833o_DS1_DEN
-P-0000 leave_test : synchronization done...
================================================================================

----iterations are completed or convergence reached----

outwf : write wavefunction to file test_000833o_DS1_WFK
-P-0000 leave_test : synchronization done...

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.47877900E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.54954271E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.48071754E-07 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -1.6190E-02
GPa]
- sigma(1 1)= 1.61191222E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.63273162E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.61248256E-02 sigma(2 1)= 0.00000000E+00

gstate : exiting
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 2
==================================================================
-P-0000
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.

mkfilename : getden/=0, take file _DEN from output of DATASET 1.


iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
Unit cell volume ucvol= 3.7188840E+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= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wavefunction | input file contains a
wavefunction
-P-0000 ABINIT code version 4.6.5 | ABINIT code version 4.6.5
-P-0000 date 20061116 bantot 832 natom 20 | date 20061116 bantot 416
natom 20
-P-0000 nkpt 16 nsym 8 ngfft180,180, 30 | nkpt 8 nsym 8
ngfft180,180, 30
-P-0000 ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff
45.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 rprimd: | rprimd:
-P-0000 28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
-P-0000 0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
-P-0000 0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 input nkpt= 16 not equal disk file nkpt= 8
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 -1 | 1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 1 | -1 0 0 0 1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 so_typat: | so_typat:
-P-0000 1 | 1
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 6.00 | 6.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 1 pspxc 2 | pspso 1 pspxc 2
-P-0000 pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
-P-0000 0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
-P-0000 0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
-P-0000 0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
-P-0000 0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
-P-0000 0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
-P-0000 0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
-P-0000 0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
-P-0000 0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
-P-0000 0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
-P-0000 0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-P-0000 -0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-P-0000 -0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-P-0000 -0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-P-0000 -0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-P-0000 -0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-P-0000 -0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-P-0000 -0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-P-0000 -0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-P-0000 -0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the number, position, or weight of k-points
-P-0000 * the format of wavefunctions (istwfk)
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 53374 nband= 52 for k pt number=
1
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53514 nband= 52 for k pt number=
2
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53622 nband= 52 for k pt number=
3
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53626 nband= 52 for k pt number=
4
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53710 nband= 52 for k pt number=
5
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53714 nband= 52 for k pt number=
6
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53762 nband= 52 for k pt number=
7
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53734 nband= 52 for k pt number=
8
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
newkpt : in paral mode, only node 0 describes in the main output file the
copying of wfs.
-P-0000 - newkpt: read input wf with ikpt,npw= 1 53378, make ikpt,npw=
1 53378
-P-0000 - newkpt: read input wf with ikpt,npw= 2 53558, make ikpt,npw=
2 53558
-P-0000 - newkpt: read input wf with ikpt,npw= 3 53614, make ikpt,npw=
3 53614
-P-0000 - newkpt: read input wf with ikpt,npw= 4 53694, make ikpt,npw=
4 53694
-P-0000 - newkpt: read input wf with ikpt,npw= 5 53758, make ikpt,npw=
5 53758
-P-0000 - newkpt: read input wf with ikpt,npw= 6 53734, make ikpt,npw=
6 53734
-P-0000 - newkpt: read input wf with ikpt,npw= 7 53734, make ikpt,npw=
7 53734
-P-0000 - newkpt: read input wf with ikpt,npw= 8 53738, make ikpt,npw=
8 53738
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE

symatm: atom number 1 is reached starting at atom
1 11 2 12 11 1 12 2
symatm: atom number 2 is reached starting at atom
2 12 1 11 12 2 11 1
symatm: atom number 3 is reached starting at atom
3 13 20 10 13 3 10 20
symatm: atom number 4 is reached starting at atom
4 14 19 9 14 4 9 19
symatm: atom number 5 is reached starting at atom
5 15 18 8 15 5 8 18
symatm: atom number 6 is reached starting at atom
6 16 17 7 16 6 7 17
symatm: atom number 7 is reached starting at atom
7 17 16 6 17 7 6 16
symatm: atom number 8 is reached starting at atom
8 18 15 5 18 8 5 15
symatm: atom number 9 is reached starting at atom
9 19 14 4 19 9 4 14
symatm: atom number 10 is reached starting at atom
10 20 13 3 20 10 3 13
symatm: atom number 11 is reached starting at atom
11 1 12 2 1 11 2 12
symatm: atom number 12 is reached starting at atom
12 2 11 1 2 12 1 11
symatm: atom number 13 is reached starting at atom
13 3 10 20 3 13 20 10
symatm: atom number 14 is reached starting at atom
14 4 9 19 4 14 19 9
symatm: atom number 15 is reached starting at atom
15 5 8 18 5 15 18 8
symatm: atom number 16 is reached starting at atom
16 6 7 17 6 16 17 7
symatm: atom number 17 is reached starting at atom
17 7 6 16 7 17 16 6
symatm: atom number 18 is reached starting at atom
18 8 5 15 8 18 15 5
symatm: atom number 19 is reached starting at atom
19 9 4 14 9 19 14 4
symatm: atom number 20 is reached starting at atom
20 10 3 13 10 20 13 3
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
ioarr: reading density data
ioarr: file name is test_000833o_DS1_DEN

================================================================================

- hdr_check: checking restart file header for consistency -


current calculation restart file
------------------- ------------

calculation expects a density | input file contains a density
ABINIT code version 4.6.5 | ABINIT code version 4.6.5
date 20061116 bantot 832 natom 20 | date 20061116 bantot 416 natom
20
nkpt 16 nsym 8 ngfft180,180, 30 | nkpt 8 nsym 8 ngfft180,180, 30
ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff 45.0000000
usepaw 0 | usepaw 0
rprimd: | rprimd:
28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
symafm: | symafm:
1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-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
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
typat: | 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
so_typat: | so_typat:
1 | 1
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
znucl: | znucl:
6.00 | 6.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 1 pspxc 2 | pspso 1 pspxc 2
pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6 zion
4.0
xred: | xred:
-0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
ioarr: data read from disk file test_000833o_DS1_DEN

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286

ewald : nr and ng are 6 and 30
rhohxc_coll : enter with option, nspden 1 1
vtorho : nnsclo_now=***, note that nnsclo,dbl_nnsclo,istep= 0 0 1
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...
================================================================================

----iterations are completed or convergence reached----

outwf : write wavefunction to file test_000833o_DS2_WFQ
-P-0000 leave_test : synchronization done...

gstate : exiting
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 3
==================================================================
-P-0000
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.

mkfilename : getwfq/=0, take file _WFQ from output of DATASET 2.


iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
Unit cell volume ucvol= 3.7188840E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.

getcut: wavevector= 0.0000 0.0000 0.0083 ngfft= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wavefunction | input file contains a
wavefunction
-P-0000 ABINIT code version 4.6.5 | ABINIT code version 4.6.5
-P-0000 date 20061116 bantot 832 natom 20 | date 20061116 bantot 416
natom 20
-P-0000 nkpt 16 nsym 8 ngfft180,180, 30 | nkpt 8 nsym 8
ngfft180,180, 30
-P-0000 ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff
45.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 rprimd: | rprimd:
-P-0000 28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
-P-0000 0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
-P-0000 0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 input nkpt= 16 not equal disk file nkpt= 8
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 -1 | 1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 1 | -1 0 0 0 1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 so_typat: | so_typat:
-P-0000 1 | 1
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 6.00 | 6.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 1 pspxc 2 | pspso 1 pspxc 2
-P-0000 pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
-P-0000 0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
-P-0000 0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
-P-0000 0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
-P-0000 0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
-P-0000 0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
-P-0000 0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
-P-0000 0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
-P-0000 0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
-P-0000 0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
-P-0000 0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-P-0000 -0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-P-0000 -0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-P-0000 -0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-P-0000 -0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-P-0000 -0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-P-0000 -0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-P-0000 -0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-P-0000 -0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-P-0000 -0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the number, position, or weight of k-points
-P-0000 * the format of wavefunctions (istwfk)
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 53374 nband= 52 for k pt number=
1
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53514 nband= 52 for k pt number=
2
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53622 nband= 52 for k pt number=
3
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53626 nband= 52 for k pt number=
4
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53710 nband= 52 for k pt number=
5
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53714 nband= 52 for k pt number=
6
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53762 nband= 52 for k pt number=
7
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53734 nband= 52 for k pt number=
8
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
newkpt : in paral mode, only node 0 describes in the main output file the
copying of wfs.
-P-0000 - newkpt: read input wf with ikpt,npw= 1 53374, make ikpt,npw=
1 53374
-P-0000 - newkpt: read input wf with ikpt,npw= 2 53514, make ikpt,npw=
2 53514
-P-0000 - newkpt: read input wf with ikpt,npw= 3 53622, make ikpt,npw=
3 53622
-P-0000 - newkpt: read input wf with ikpt,npw= 4 53626, make ikpt,npw=
4 53626
-P-0000 - newkpt: read input wf with ikpt,npw= 5 53710, make ikpt,npw=
5 53710
-P-0000 - newkpt: read input wf with ikpt,npw= 6 53714, make ikpt,npw=
6 53714
-P-0000 - newkpt: read input wf with ikpt,npw= 7 53762, make ikpt,npw=
7 53762
-P-0000 - newkpt: read input wf with ikpt,npw= 8 53734, make ikpt,npw=
8 53734
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE


respfn : eigen0 array
symatm: atom number 1 is reached starting at atom
1 11 2 12 11 1 12 2
symatm: atom number 2 is reached starting at atom
2 12 1 11 12 2 11 1
symatm: atom number 3 is reached starting at atom
3 13 20 10 13 3 10 20
symatm: atom number 4 is reached starting at atom
4 14 19 9 14 4 9 19
symatm: atom number 5 is reached starting at atom
5 15 18 8 15 5 8 18
symatm: atom number 6 is reached starting at atom
6 16 17 7 16 6 7 17
symatm: atom number 7 is reached starting at atom
7 17 16 6 17 7 6 16
symatm: atom number 8 is reached starting at atom
8 18 15 5 18 8 5 15
symatm: atom number 9 is reached starting at atom
9 19 14 4 19 9 4 14
symatm: atom number 10 is reached starting at atom
10 20 13 3 20 10 3 13
symatm: atom number 11 is reached starting at atom
11 1 12 2 1 11 2 12
symatm: atom number 12 is reached starting at atom
12 2 11 1 2 12 1 11
symatm: atom number 13 is reached starting at atom
13 3 10 20 3 13 20 10
symatm: atom number 14 is reached starting at atom
14 4 9 19 4 14 19 9
symatm: atom number 15 is reached starting at atom
15 5 8 18 5 15 18 8
symatm: atom number 16 is reached starting at atom
16 6 7 17 6 16 17 7
symatm: atom number 17 is reached starting at atom
17 7 6 16 7 17 16 6
symatm: atom number 18 is reached starting at atom
18 8 5 15 8 18 15 5
symatm: atom number 19 is reached starting at atom
19 9 4 14 9 19 14 4
symatm: atom number 20 is reached starting at atom
20 10 3 13 10 20 13 3
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286
rhohxc_coll : enter with option, nspden 2 1
-P-0000 leave_test : synchronization done...

==> initialize data related to q vector <==

symq3 : found symmetry 1 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q

================================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 28.3458919 0.0000000 0.0000000 G(1)= 0.0352785 0.0000000
0.0000000
R(2)= 0.0000000 28.3458919 0.0000000 G(2)= 0.0000000 0.0352785
0.0000000
R(3)= 0.0000000 0.0000000 4.6284160 G(3)= 0.0000000 0.0000000
0.2160566
Unit cell volume ucvol= 3.7188840E+03 bohr^3
Unit cell volume ucvol= 3.7188840E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.008333
Perturbation : displacement of atom 2 along direction 1
loper3 2 nkpt 16
insy3 : only one element in the set of symmetries for this perturbation :
1 0 0 0 1 0 0 0 1
symatm: atom number 1 is reached starting at atom
1
symatm: atom number 2 is reached starting at atom
2
symatm: atom number 3 is reached starting at atom
3
symatm: atom number 4 is reached starting at atom
4
symatm: atom number 5 is reached starting at atom
5
symatm: atom number 6 is reached starting at atom
6
symatm: atom number 7 is reached starting at atom
7
symatm: atom number 8 is reached starting at atom
8
symatm: atom number 9 is reached starting at atom
9
symatm: atom number 10 is reached starting at atom
10
symatm: atom number 11 is reached starting at atom
11
symatm: atom number 12 is reached starting at atom
12
symatm: atom number 13 is reached starting at atom
13
symatm: atom number 14 is reached starting at atom
14
symatm: atom number 15 is reached starting at atom
15
symatm: atom number 16 is reached starting at atom
16
symatm: atom number 17 is reached starting at atom
17
symatm: atom number 18 is reached starting at atom
18
symatm: atom number 19 is reached starting at atom
19
symatm: atom number 20 is reached starting at atom
20
loper3 1 nkpt 16
symkpt : not enough symmetry to change the number of k points.
getmpw: optimal value of mpw= 53762
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wavefunction | input file contains a
wavefunction
-P-0000 ABINIT code version 4.6.5 | ABINIT code version 4.6.5
-P-0000 date 20061116 bantot 832 natom 20 | date 20061116 bantot 416
natom 20
-P-0000 nkpt 16 nsym 8 ngfft180,180, 30 | nkpt 8 nsym 8
ngfft180,180, 30
-P-0000 ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff
45.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 rprimd: | rprimd:
-P-0000 28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
-P-0000 0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
-P-0000 0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 input nkpt= 16 not equal disk file nkpt= 8
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 -1 | 1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 1 | -1 0 0 0 1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 so_typat: | so_typat:
-P-0000 1 | 1
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 6.00 | 6.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 1 pspxc 2 | pspso 1 pspxc 2
-P-0000 pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
-P-0000 0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
-P-0000 0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
-P-0000 0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
-P-0000 0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
-P-0000 0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
-P-0000 0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
-P-0000 0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
-P-0000 0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
-P-0000 0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
-P-0000 0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-P-0000 -0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-P-0000 -0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-P-0000 -0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-P-0000 -0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-P-0000 -0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-P-0000 -0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-P-0000 -0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-P-0000 -0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-P-0000 -0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the number, position, or weight of k-points
-P-0000 * the format of wavefunctions (istwfk)
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 53374 nband= 52 for k pt number=
1
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53514 nband= 52 for k pt number=
2
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53622 nband= 52 for k pt number=
3
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53626 nband= 52 for k pt number=
4
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53710 nband= 52 for k pt number=
5
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53714 nband= 52 for k pt number=
6
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53762 nband= 52 for k pt number=
7
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53734 nband= 52 for k pt number=
8
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
newkpt : in paral mode, only node 0 describes in the main output file the
copying of wfs.
-P-0000 - newkpt: read input wf with ikpt,npw= 1 53374, make ikpt,npw=
1 53374
-P-0000 - newkpt: read input wf with ikpt,npw= 2 53514, make ikpt,npw=
2 53514
-P-0000 - newkpt: read input wf with ikpt,npw= 3 53622, make ikpt,npw=
3 53622
-P-0000 - newkpt: read input wf with ikpt,npw= 4 53626, make ikpt,npw=
4 53626
-P-0000 - newkpt: read input wf with ikpt,npw= 5 53710, make ikpt,npw=
5 53710
-P-0000 - newkpt: read input wf with ikpt,npw= 6 53714, make ikpt,npw=
6 53714
-P-0000 - newkpt: read input wf with ikpt,npw= 7 53762, make ikpt,npw=
7 53762
-P-0000 - newkpt: read input wf with ikpt,npw= 8 53734, make ikpt,npw=
8 53734
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE

getmpw: optimal value of mpw= 53766
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wavefunction | input file contains a
wavefunction
-P-0000 ABINIT code version 4.6.5 | ABINIT code version 4.6.5
-P-0000 date 20061116 bantot 832 natom 20 | date 20061116 bantot 832
natom 20
-P-0000 nkpt 16 nsym 8 ngfft180,180, 30 | nkpt 16 nsym 8
ngfft180,180, 30
-P-0000 ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff
45.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 rprimd: | rprimd:
-P-0000 28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
-P-0000 0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
-P-0000 0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
-P-0000 nband: | nband:
-P-0000 52 52 52 52 52 52 52 52 52 | 52 52 52 52 52 52
52 52 52
-P-0000 52 52 52 52 52 52 52 | 52 52 52 52 52 52
52
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 -1 | 1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 1 | -1 0 0 0 1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 so_typat: | so_typat:
-P-0000 1 | 1
-P-0000 istwfk: | istwfk:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 | 1 1 1 1
-P-0000 kpt: | kpt:
-P-0000 0.0000000 0.0000000 0.0395833 | 0.0000000 0.0000000
0.0479167
-P-0000 0.0000000 0.0000000 0.1020833 | 0.0000000 0.0000000
0.1104167
-P-0000 0.0000000 0.0000000 0.1645833 | 0.0000000 0.0000000
0.1729167
-P-0000 0.0000000 0.0000000 0.2270833 | 0.0000000 0.0000000
0.2354167
-P-0000 0.0000000 0.0000000 0.2895833 | 0.0000000 0.0000000
0.2979167
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 1, input kpt= 0.0000000E+00 0.0000000E+00
3.9583333E-02
-P-0000 not equal disk file kpt= 0.0000000E+00 0.0000000E+00
4.7916667E-02
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 2, input kpt= 0.0000000E+00 0.0000000E+00
1.0208333E-01
-P-0000 not equal disk file kpt= 0.0000000E+00 0.0000000E+00
1.1041667E-01
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 3, input kpt= 0.0000000E+00 0.0000000E+00
1.6458333E-01
-P-0000 not equal disk file kpt= 0.0000000E+00 0.0000000E+00
1.7291667E-01
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 4, input kpt= 0.0000000E+00 0.0000000E+00
2.2708333E-01
-P-0000 not equal disk file kpt= 0.0000000E+00 0.0000000E+00
2.3541667E-01
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 5, input kpt= 0.0000000E+00 0.0000000E+00
2.8958333E-01
-P-0000 not equal disk file kpt= 0.0000000E+00 0.0000000E+00
2.9791667E-01
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 The number of warning messages is sufficient ... stop writing them.
-P-0000
-P-0000 occ: | occ:
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 0.0 0.0
0.0 0.0 0.0
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 6.00 | 6.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 1 pspxc 2 | pspso 1 pspxc 2
-P-0000 pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
-P-0000 0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
-P-0000 0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
-P-0000 0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
-P-0000 0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
-P-0000 0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
-P-0000 0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
-P-0000 0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
-P-0000 0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
-P-0000 0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
-P-0000 0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-P-0000 -0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-P-0000 -0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-P-0000 -0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-P-0000 -0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-P-0000 -0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-P-0000 -0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-P-0000 -0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-P-0000 -0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-P-0000 -0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the number, position, or weight of k-points
-P-0000
================================================================================
-P-0000
-P-0000 inwffil: ERROR
-P-0000 The file test_000833o_DS2_WFQ cannot be used to start the
-P-0000 present calculation. It was asked that the wavefunctions be
accurate, but
-P-0000 at least one of the k points could not be generated from a
symmetrical one.
-P-0000 dksqmax= 3.241699E-06
-P-0000 Action: check your wf file and k point input variables.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...
STOP 1
STOP 1
ABINIT

Give name for formatted input file:
test_000833_1.in
Give name for formatted output file:
test_000833_1.out
Give root name for generic input files:
test_000833o
Give root name for generic output files:
test_000833_1o
Give root name for generic temporary files:
test_000833_1
-P-0000 leave_test : synchronization done...
-P-0001 leave_test : synchronization done...

Version 4.6.5 of ABINIT
(MPI version, prepared for a ibm computer)

Copyright (C) 1998-2005 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

Starting date : Thu 16 Nov 2006.

- input file -> test_000833_1.in
- output file -> test_000833_1.out
- root for input files -> test_000833o
- root for output files -> test_000833_1o

instrng : 127 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is clda.fhi
read the values zionpsp= 4.0 , pspcod= 6 , lmax= 1

iofn2 : deduce mpsang = 2, n1xccc = 0.
-P-0000 leave_test : synchronization done...

invars1m : enter jdtset= 1
ingeo : takes atomic coordinates from input array xred

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 4, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
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 an a,b, or c plane
symaxes : the symmetry operation no. 5 is a 2_1-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
symspgr : spgroup= 51 Pm m a (=D2h^5)
getkgrid : length of smallest supercell vector (bohr)= 7.405466E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 4 and mkmem = 8, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 4 and mkqmem = 8, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 4 and mk1mem = 8, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.

invars1m : enter jdtset= 2
ingeo : takes atomic coordinates from input array xred

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 4, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
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 an a,b, or c plane
symaxes : the symmetry operation no. 5 is a 2_1-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
symspgr : spgroup= 51 Pm m a (=D2h^5)
inkpts: Sum of 16 k point weights is 16.000000
With present occopt= 1 , renormalize it to one

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 16, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 16, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 16, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.

invars1m : enter jdtset= 3
ingeo : takes atomic coordinates from input array xred

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 4, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
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 an a,b, or c plane
symaxes : the symmetry operation no. 5 is a 2_1-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
symspgr : spgroup= 51 Pm m a (=D2h^5)
getkgrid : length of smallest supercell vector (bohr)= 7.405466E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 16, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 16, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 16, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.

DATASET 1 : space group Pm m a (# 51); Bravais oP (primitive ortho.)
getkgrid : length of smallest supercell vector (bohr)= 7.405466E+01
Simple Lattice Grid
symkpt : found identity, with number 1

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 3
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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 4.500000E+01 best grid ngfft= 180 180 30
max ecut= 4.974787E+01
getng: value of mgfft= 180 and nfft= 972000
getng: values of ngfft(4),ngfft(5),ngfft(6) 181 181 30
getmpw: optimal value of mpw= 53762

iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 ixc =
1
lmnmax = 2 lnmax = 2 mband = 52 mffmem =
1
P mgfft = 180 mkmem = 4 mpssoang= 2 mpw =
53762
mqgrid = 1201 natom = 20 nfft = 972000 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 0 ntypat = 1 occopt =
3
================================================================================
P This job should need less than 317.835 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 341.265 Mbytes ; DEN or POT disk file : 7.418 Mbytes.
================================================================================

Biggest array : cg(disk), with 170.6333 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 170.633 Mbytes, for testing purposes.
memana : allocated 317.835 Mbytes, for testing purposes.
The job will continue.

DATASET 2 : space group Pm m a (# 51); Bravais oP (primitive ortho.)
inkpts: Sum of 16 k point weights is 16.000000
With present occopt= 3 , renormalize it to one

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 3
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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 4.500000E+01 best grid ngfft= 180 180 30
max ecut= 4.974787E+01
getng: value of mgfft= 180 and nfft= 972000
getng: values of ngfft(4),ngfft(5),ngfft(6) 181 181 30
getmpw: optimal value of mpw= 53758

iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -3 ixc =
1
lmnmax = 2 lnmax = 2 mband = 52 mffmem =
1
P mgfft = 180 mkmem = 8 mpssoang= 2 mpw =
53758
mqgrid = 1201 natom = 20 nfft = 972000 nkpt =
16
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 0 ntypat = 1 occopt =
3
================================================================================
P This job should need less than 483.719 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 682.477 Mbytes ; DEN or POT disk file : 7.418 Mbytes.
================================================================================

Biggest array : cg(disk), with 341.2393 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 341.239 Mbytes, for testing purposes.
memana : allocated 483.719 Mbytes, for testing purposes.
The job will continue.

DATASET 3 : space group Pm m a (# 51); Bravais oP (primitive ortho.)
getkgrid : length of smallest supercell vector (bohr)= 7.405466E+01
Simple Lattice Grid

inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 3
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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 4.500000E+01 best grid ngfft= 180 180 30
max ecut= 4.974787E+01
getng: value of mgfft= 180 and nfft= 972000
getng: values of ngfft(4),ngfft(5),ngfft(6) 181 181 30
getmpw: optimal value of mpw= 53762
getmpw: optimal value of mpw= 53766

iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 ixc = 1 lmnmax =
2
lnmax = 2 mband = 52 mffmem = 1 mgfft =
180
P mkmem = 8 mkqmem = 8 mk1mem = 8 mpssoang=
2
mpw = 53766 mqgrid = 1201 natom = 20 nfft =
972000
nkpt = 16 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat =
1
occopt = 3
================================================================================
P This job should need less than 1322.270 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 682.578 Mbytes ; DEN or POT disk file : 7.418 Mbytes.
================================================================================

Biggest array : cg(disk), with 341.2901 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 341.290 Mbytes, for testing purposes.
memana : allocated 1322.270 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 2.8345891875E+01 2.8345891875E+01 4.6284159535E+00 Bohr
amu 1.20110000E+01
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 4.50000000E+01 Hartree
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfq1 0
getwfq2 0
getwfq3 2
irdwfk1 1
irdwfk2 0
irdwfk3 0
iscf1 7
iscf2 -3
iscf3 7
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 3.12500000E-02
0.00000000E+00 0.00000000E+00 9.37500000E-02
0.00000000E+00 0.00000000E+00 1.56250000E-01
0.00000000E+00 0.00000000E+00 2.18750000E-01
0.00000000E+00 0.00000000E+00 2.81250000E-01
0.00000000E+00 0.00000000E+00 3.43750000E-01
0.00000000E+00 0.00000000E+00 4.06250000E-01
0.00000000E+00 0.00000000E+00 4.68750000E-01
kpt2 0.00000000E+00 0.00000000E+00 -4.60416667E-01
0.00000000E+00 0.00000000E+00 -3.97916667E-01
0.00000000E+00 0.00000000E+00 -3.35416667E-01
0.00000000E+00 0.00000000E+00 -2.72916667E-01
0.00000000E+00 0.00000000E+00 -2.10416667E-01
0.00000000E+00 0.00000000E+00 -1.47916667E-01
0.00000000E+00 0.00000000E+00 -8.54166667E-02
0.00000000E+00 0.00000000E+00 -2.29166667E-02
0.00000000E+00 0.00000000E+00 3.95833333E-02
0.00000000E+00 0.00000000E+00 1.02083333E-01
0.00000000E+00 0.00000000E+00 1.64583333E-01
0.00000000E+00 0.00000000E+00 2.27083333E-01
0.00000000E+00 0.00000000E+00 2.89583333E-01
0.00000000E+00 0.00000000E+00 3.52083333E-01
0.00000000E+00 0.00000000E+00 4.14583333E-01
0.00000000E+00 0.00000000E+00 4.77083333E-01
kpt3 0.00000000E+00 0.00000000E+00 3.12500000E-02
0.00000000E+00 0.00000000E+00 9.37500000E-02
0.00000000E+00 0.00000000E+00 1.56250000E-01
0.00000000E+00 0.00000000E+00 2.18750000E-01
0.00000000E+00 0.00000000E+00 2.81250000E-01
0.00000000E+00 0.00000000E+00 3.43750000E-01
0.00000000E+00 0.00000000E+00 4.06250000E-01
0.00000000E+00 0.00000000E+00 4.68750000E-01
0.00000000E+00 0.00000000E+00 -4.68750000E-01
0.00000000E+00 0.00000000E+00 -4.06250000E-01
0.00000000E+00 0.00000000E+00 -3.43750000E-01
0.00000000E+00 0.00000000E+00 -2.81250000E-01
0.00000000E+00 0.00000000E+00 -2.18750000E-01
0.00000000E+00 0.00000000E+00 -1.56250000E-01
0.00000000E+00 0.00000000E+00 -9.37500000E-02
0.00000000E+00 0.00000000E+00 -3.12500000E-02
kptrlen1 7.40546553E+01
kptrlen2 2.00000000E+01
kptrlen3 7.40546553E+01
kptopt1 1
kptopt2 0
kptopt3 3
kptrlatt 1 0 0 0 1 0 0 0 16
P mkmem1 4
P mkmem2 8
P mkmem3 8
P mkqmem1 4
P mkqmem2 8
P mkqmem3 8
P mk1mem1 4
P mk1mem2 8
P mk1mem3 8
natom 20
nband1 52
nband2 52
nband3 52
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 180 180 30
nkpt1 8
nkpt2 16
nkpt3 16
nqpt1 0
nqpt2 1
nqpt3 1
nstep 2000
nsym 8
ntypat 1
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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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
occopt 3
optdriver1 0
optdriver2 0
optdriver3 1
prtden1 1
prtden2 0
prtden3 0
prtvol 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 8.33333333E-03
qpt3 0.00000000E+00 0.00000000E+00 8.33333333E-03
rfatpol 2 2
rfdir 1 1 1
rfphon1 0
rfphon2 0
rfphon3 1
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 51
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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
tolvrs1 4.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-09
tolwfr1 0.00000000E+00
tolwfr2 4.00000000E-22
tolwfr3 0.00000000E+00
tsmear 5.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
wtk1 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst -7.0934338328E-01 -3.3397106238E+00 6.1231306117E-01
7.0934338328E-01 -3.3397106238E+00 6.1231306117E-01
1.3891474141E+00 -3.1188191147E+00 -6.1231306117E-01
2.5368677292E+00 -2.2849166639E+00 -6.1231306117E-01
2.9570061279E+00 -1.7066380824E+00 6.1231306117E-01
3.3954001574E+00 -3.5739201404E-01 6.1231306117E-01
3.3954001574E+00 3.5739201404E-01 -6.1231306117E-01
2.9570061279E+00 1.7066380824E+00 -6.1231306117E-01
2.5368677292E+00 2.2849166639E+00 6.1231306117E-01
1.3891474141E+00 3.1188191147E+00 6.1231306117E-01
7.0934338328E-01 3.3397106238E+00 -6.1231306117E-01
-7.0934338328E-01 3.3397106238E+00 -6.1231306117E-01
-1.3891474141E+00 3.1188191147E+00 6.1231306117E-01
-2.5368677292E+00 2.2849166639E+00 6.1231306117E-01
-2.9570061279E+00 1.7066380824E+00 -6.1231306117E-01
-3.3954001574E+00 3.5739201404E-01 -6.1231306117E-01
-3.3954001574E+00 -3.5739201404E-01 6.1231306117E-01
-2.9570061279E+00 -1.7066380824E+00 6.1231306117E-01
-2.5368677292E+00 -2.2849166639E+00 -6.1231306117E-01
-1.3891474141E+00 -3.1188191147E+00 -6.1231306117E-01
xcart -1.3404647230E+00 -6.3111384157E+00 1.1571039884E+00
1.3404647230E+00 -6.3111384157E+00 1.1571039884E+00
2.6251081599E+00 -5.8937139601E+00 -1.1571039884E+00
4.7939852235E+00 -4.3178667131E+00 -1.1571039884E+00
5.5879317317E+00 -3.2250785702E+00 1.1571039884E+00
6.4163763822E+00 -6.7537302579E-01 1.1571039884E+00
6.4163763822E+00 6.7537302579E-01 -1.1571039884E+00
5.5879317317E+00 3.2250785702E+00 -1.1571039884E+00
4.7939852235E+00 4.3178667131E+00 1.1571039884E+00
2.6251081599E+00 5.8937139601E+00 1.1571039884E+00
1.3404647230E+00 6.3111384157E+00 -1.1571039884E+00
-1.3404647230E+00 6.3111384157E+00 -1.1571039884E+00
-2.6251081599E+00 5.8937139601E+00 1.1571039884E+00
-4.7939852235E+00 4.3178667131E+00 1.1571039884E+00
-5.5879317317E+00 3.2250785702E+00 -1.1571039884E+00
-6.4163763822E+00 6.7537302579E-01 -1.1571039884E+00
-6.4163763822E+00 -6.7537302579E-01 1.1571039884E+00
-5.5879317317E+00 -3.2250785702E+00 1.1571039884E+00
-4.7939852235E+00 -4.3178667131E+00 -1.1571039884E+00
-2.6251081599E+00 -5.8937139601E+00 -1.1571039884E+00
xred -4.7289558885E-02 -2.2264737492E-01 2.5000000000E-01
4.7289558885E-02 -2.2264737492E-01 2.5000000000E-01
9.2609827605E-02 -2.0792127431E-01 -2.5000000000E-01
1.6912451528E-01 -1.5232777759E-01 -2.5000000000E-01
1.9713374186E-01 -1.1377587216E-01 2.5000000000E-01
2.2636001049E-01 -2.3826134269E-02 2.5000000000E-01
2.2636001049E-01 2.3826134269E-02 -2.5000000000E-01
1.9713374186E-01 1.1377587216E-01 -2.5000000000E-01
1.6912451528E-01 1.5232777759E-01 2.5000000000E-01
9.2609827605E-02 2.0792127431E-01 2.5000000000E-01
4.7289558885E-02 2.2264737492E-01 -2.5000000000E-01
-4.7289558885E-02 2.2264737492E-01 -2.5000000000E-01
-9.2609827605E-02 2.0792127431E-01 2.5000000000E-01
-1.6912451528E-01 1.5232777759E-01 2.5000000000E-01
-1.9713374186E-01 1.1377587216E-01 -2.5000000000E-01
-2.2636001049E-01 2.3826134269E-02 -2.5000000000E-01
-2.2636001049E-01 -2.3826134269E-02 2.5000000000E-01
-1.9713374186E-01 -1.1377587216E-01 2.5000000000E-01
-1.6912451528E-01 -1.5232777759E-01 -2.5000000000E-01
-9.2609827605E-02 -2.0792127431E-01 -2.5000000000E-01
znucl 6.00000

================================================================================
-P-0000 leave_test : synchronization done...

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency, jdtset= 1.

chkinp: Checking input parameters for consistency, jdtset= 2.

chkinp: Checking input parameters for consistency, jdtset= 3.
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 1
==================================================================
-P-0000

iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
Unit cell volume ucvol= 3.7188840E+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= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
- pspatm: opening atomic psp file clda.fhi
OPIUM generated C potential
6.00000 4.00000 60906 znucl, zion, pspdat
6 2 1 0 1091 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well

pspatm: WARNING -
Pseudopotential file pspxc= 2,
not equal to input ixc= 1.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.

0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.013085 amesh (Hamman grid)
pspatm: epsatm= 11.02071763
--- l ekb(1:nproj) -->
1 -5.520201
pspatm: atomic psp has been read and splines computed

1.76331482E+04 ecore*ucvol(ha*bohr**3)
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wavefunction | input file contains a
wavefunction
-P-0000 ABINIT code version 4.6.5 | ABINIT code version 4.6.5
-P-0000 date 20061116 bantot 416 natom 20 | date 20061116 bantot 416
natom 20
-P-0000 nkpt 8 nsym 8 ngfft180,180, 30 | nkpt 8 nsym 8
ngfft180,180, 30
-P-0000 ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff
45.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 rprimd: | rprimd:
-P-0000 28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
-P-0000 0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
-P-0000 0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
-P-0000 nband: | nband:
-P-0000 52 52 52 52 52 52 52 52 | 52 52 52 52 52 52
52 52
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 -1 | 1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 1 | -1 0 0 0 1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 so_typat: | so_typat:
-P-0000 1 | 1
-P-0000 istwfk: | istwfk:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 kpt: | kpt:
-P-0000 0.0000000 0.0000000 0.0312500 | 0.0000000 0.0000000
0.0312500
-P-0000 0.0000000 0.0000000 0.0937500 | 0.0000000 0.0000000
0.0937500
-P-0000 0.0000000 0.0000000 0.1562500 | 0.0000000 0.0000000
0.1562500
-P-0000 0.0000000 0.0000000 0.2187500 | 0.0000000 0.0000000
0.2187500
-P-0000 0.0000000 0.0000000 0.2812500 | 0.0000000 0.0000000
0.2812500
-P-0000 occ: | occ:
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 0.0 0.0
0.0 0.0 0.0
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 41, input occ= 0.0000000E+00 disk occ= 4.4502239E-05
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 92, input occ= 2.0000000E+00 disk occ= 1.9999975E+00
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 93, input occ= 0.0000000E+00 disk occ= 5.4398712E-05
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 144, input occ= 2.0000000E+00 disk occ= 1.9999733E+00
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 145, input occ= 0.0000000E+00 disk occ= 1.2736371E-04
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 The number of warning messages is sufficient ... stop writing them.
-P-0000
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 6.00 | 6.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 1 pspxc 2 | pspso 1 pspxc 2
-P-0000 pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
-P-0000 0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
-P-0000 0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
-P-0000 0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
-P-0000 0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
-P-0000 0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
-P-0000 0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
-P-0000 0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
-P-0000 0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
-P-0000 0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
-P-0000 0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-P-0000 -0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-P-0000 -0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-P-0000 -0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-P-0000 -0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-P-0000 -0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-P-0000 -0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-P-0000 -0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-P-0000 -0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-P-0000 -0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
-P-0000 hdr_check: Wavefunction file is OK for direct restart of calculation
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 53374 nband= 52 for k pt number=
1
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53514 nband= 52 for k pt number=
2
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53622 nband= 52 for k pt number=
3
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53626 nband= 52 for k pt number=
4
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
newkpt : in paral mode, only node 0 describes in the main output file the
copying of wfs.
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE

setup2: Arith. and geom. avg. npw (full set) are 53632.000 53631.859
symatm: atom number 1 is reached starting at atom
1 11 2 12 11 1 12 2
symatm: atom number 2 is reached starting at atom
2 12 1 11 12 2 11 1
symatm: atom number 3 is reached starting at atom
3 13 20 10 13 3 10 20
symatm: atom number 4 is reached starting at atom
4 14 19 9 14 4 9 19
symatm: atom number 5 is reached starting at atom
5 15 18 8 15 5 8 18
symatm: atom number 6 is reached starting at atom
6 16 17 7 16 6 7 17
symatm: atom number 7 is reached starting at atom
7 17 16 6 17 7 6 16
symatm: atom number 8 is reached starting at atom
8 18 15 5 18 8 5 15
symatm: atom number 9 is reached starting at atom
9 19 14 4 19 9 4 14
symatm: atom number 10 is reached starting at atom
10 20 13 3 20 10 3 13
symatm: atom number 11 is reached starting at atom
11 1 12 2 1 11 2 12
symatm: atom number 12 is reached starting at atom
12 2 11 1 2 12 1 11
symatm: atom number 13 is reached starting at atom
13 3 10 20 3 13 20 10
symatm: atom number 14 is reached starting at atom
14 4 9 19 4 14 19 9
symatm: atom number 15 is reached starting at atom
15 5 8 18 5 15 18 8
symatm: atom number 16 is reached starting at atom
16 6 7 17 6 16 17 7
symatm: atom number 17 is reached starting at atom
17 7 6 16 7 17 16 6
symatm: atom number 18 is reached starting at atom
18 8 5 15 8 18 15 5
symatm: atom number 19 is reached starting at atom
19 9 4 14 9 19 14 4
symatm: atom number 20 is reached starting at atom
20 10 3 13 10 20 13 3
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286

ewald : nr and ng are 6 and 30
rhohxc_coll : enter with option, nspden 1 1

ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
-P-0000 cgwf: converged with tan2th= -1.9091E-16
-P-0000 cgwf: converged with tan2th= 1.0085E-16
-P-0000 cgwf: converged with tan2th= -2.3791E-16
-P-0000 cgwf: converged with tan2th= -2.2833E-16
-P-0000 cgwf: converged with tan2th= -8.1169E-17
-P-0000 cgwf: converged with tan2th= 4.0325E-16
-P-0000 cgwf: converged with tan2th= -1.8542E-16
-P-0000 cgwf: converged with tan2th= -1.9751E-16
-P-0000 cgwf: converged with tan2th= -1.9310E-16
-P-0000 cgwf: converged with tan2th= -4.3591E-16
-P-0000 cgwf: converged with tan2th= -1.8694E-16
-P-0000 cgwf: converged with tan2th= -2.8507E-16
-P-0000 cgwf: converged with tan2th= 5.9418E-18
-P-0000 cgwf: converged with tan2th= -3.0474E-16
-P-0000 cgwf: converged with tan2th= 2.5841E-16
-P-0000 cgwf: converged with tan2th= -1.7018E-16
-P-0000 cgwf: converged with tan2th= 3.3726E-17
-P-0000 cgwf: converged with tan2th= 3.0475E-16
-P-0000 cgwf: converged with tan2th= 1.1012E-16
-P-0000 cgwf: converged with tan2th= 7.3278E-17
-P-0000 cgwf: converged with tan2th= -3.9505E-17
-P-0000 cgwf: converged with tan2th= 8.7756E-17
-P-0000 cgwf: converged with tan2th= -2.7231E-16
-P-0000 cgwf: converged with tan2th= 1.1251E-16
-P-0000 cgwf: converged with tan2th= -5.1528E-17
-P-0000 cgwf: converged with tan2th= 1.5151E-16
-P-0000 cgwf: converged with tan2th= -2.8295E-16
-P-0000 cgwf: converged with tan2th= -3.4545E-16
-P-0000 cgwf: converged with tan2th= -2.4583E-16
-P-0000 cgwf: converged with tan2th= -3.6506E-16
-P-0000 cgwf: converged with tan2th= -2.1426E-16
-P-0000 cgwf: converged with tan2th= -1.7133E-16
-P-0000 cgwf: converged with tan2th= -4.3424E-16
-P-0000 cgwf: converged with tan2th= -2.8025E-16
-P-0000 cgwf: converged with tan2th= -3.6893E-17
-P-0000 cgwf: converged with tan2th= -2.5526E-16
-P-0000 cgwf: converged with tan2th= -1.5996E-16
-P-0000 cgwf: converged with tan2th= -2.0224E-16
-P-0000 cgwf: converged with tan2th= 2.5207E-16
-P-0000 cgwf: converged with tan2th= -4.2169E-16
-P-0000 cgwf: converged with tan2th= -4.0322E-16
-P-0000 cgwf: converged with tan2th= -1.0163E-16
-P-0000 cgwf: converged with tan2th= -3.8031E-16
-P-0000 cgwf: converged with tan2th= 1.8885E-17
-P-0000 cgwf: converged with tan2th= 3.8793E-16
-P-0000 cgwf: converged with tan2th= 3.4698E-16
-P-0000 cgwf: converged with tan2th= -8.3383E-17
-P-0000 cgwf: converged with tan2th= -3.8118E-16
-P-0000 cgwf: converged with tan2th= -2.8066E-16
-P-0000 cgwf: converged with tan2th= -1.3917E-19
-P-0000 cgwf: converged with tan2th= -1.9618E-16
-P-0000 cgwf: converged with tan2th= -3.3641E-16
-P-0000 cgwf: converged with tan2th= 2.3148E-16
-P-0000 cgwf: converged with tan2th= -2.5504E-16
-P-0000 cgwf: converged with tan2th= 5.0322E-17
-P-0000 cgwf: converged with tan2th= -1.4551E-17
-P-0000 cgwf: converged with tan2th= -3.1437E-16
-P-0000 cgwf: converged with tan2th= 1.7033E-16
-P-0000 cgwf: converged with tan2th= -1.1887E-16
-P-0000 cgwf: converged with tan2th= -1.1430E-16
-P-0000 cgwf: converged with tan2th= -4.2391E-16
-P-0000 cgwf: converged with tan2th= -3.6378E-16
-P-0000 cgwf: converged with tan2th= -4.2007E-16
-P-0000 cgwf: converged with tan2th= -3.9086E-16
-P-0000 cgwf: converged with tan2th= -2.9289E-17
-P-0000 cgwf: converged with tan2th= -3.4185E-16
-P-0000 cgwf: converged with tan2th= 2.0709E-16
-P-0000 cgwf: converged with tan2th= -3.6258E-16
-P-0000 cgwf: converged with tan2th= -1.1208E-16
-P-0000 cgwf: converged with tan2th= -3.1335E-16
-P-0000 cgwf: converged with tan2th= -1.1304E-16
-P-0000 cgwf: converged with tan2th= 4.0187E-16
-P-0000 cgwf: converged with tan2th= -2.4227E-16
-P-0000 cgwf: converged with tan2th= -4.2835E-16
-P-0000 cgwf: converged with tan2th= -3.3528E-17
-P-0000 cgwf: converged with tan2th= 3.0890E-16
-P-0000 cgwf: converged with tan2th= -1.2998E-16
-P-0000 cgwf: converged with tan2th= 1.0992E-16
-P-0000 cgwf: converged with tan2th= 4.9577E-17
-P-0000 cgwf: converged with tan2th= -4.4078E-16
-P-0000 cgwf: converged with tan2th= 4.3768E-16
-P-0000 cgwf: converged with tan2th= -6.7838E-17
-P-0000 cgwf: converged with tan2th= -6.6001E-17
-P-0000 cgwf: converged with tan2th= 6.6532E-17
-P-0000 cgwf: converged with tan2th= 8.7436E-17
-P-0000 cgwf: converged with tan2th= -1.9388E-16
-P-0000 cgwf: converged with tan2th= 1.2892E-16
-P-0000 cgwf: converged with tan2th= -2.9031E-16
-P-0000 cgwf: converged with tan2th= -2.9948E-16
-P-0000 cgwf: converged with tan2th= -4.5219E-17
-P-0000 cgwf: converged with tan2th= -2.2669E-16
-P-0000 cgwf: converged with tan2th= -2.5620E-16
-P-0000 cgwf: converged with tan2th= -5.0153E-17
-P-0000 cgwf: converged with tan2th= -1.4858E-16
-P-0000 cgwf: converged with tan2th= -3.9691E-16
-P-0000 cgwf: converged with tan2th= -4.3301E-16
-P-0000 cgwf: converged with tan2th= 3.9348E-16
-P-0000 cgwf: converged with tan2th= 2.2125E-16
-P-0000 cgwf: converged with tan2th= -3.5510E-16
-P-0000 cgwf: converged with tan2th= -1.4885E-16
-P-0000 cgwf: converged with tan2th= -6.8891E-17
-P-0000 cgwf: converged with tan2th= -4.1265E-17
-P-0000 cgwf: converged with tan2th= -2.7757E-17
-P-0000 cgwf: converged with tan2th= 6.5734E-17
-P-0000 cgwf: converged with tan2th= 2.6047E-16
-P-0000 cgwf: converged with tan2th= -2.8610E-16
-P-0000 cgwf: converged with tan2th= 3.9931E-16
-P-0000 cgwf: converged with tan2th= 1.5729E-16
-P-0000 cgwf: converged with tan2th= -1.2829E-16
-P-0000 cgwf: converged with tan2th= 3.0264E-16
-P-0000 cgwf: converged with tan2th= 1.0943E-16
-P-0000 cgwf: converged with tan2th= -3.6027E-16
-P-0000 cgwf: converged with tan2th= -1.6382E-16
-P-0000 cgwf: converged with tan2th= -3.8824E-16
-P-0000 cgwf: converged with tan2th= -5.3153E-18
-P-0000 cgwf: converged with tan2th= -3.6212E-16
-P-0000 cgwf: converged with tan2th= -3.6004E-16
-P-0000 cgwf: converged with tan2th= -3.5244E-16
-P-0000 cgwf: converged with tan2th= -1.4969E-16
-P-0000 cgwf: converged with tan2th= 1.8675E-16
-P-0000 cgwf: converged with tan2th= -3.3432E-16
-P-0000 cgwf: converged with tan2th= 2.2256E-16
-P-0000 cgwf: converged with tan2th= -2.1659E-16
-P-0000 cgwf: converged with tan2th= 4.0182E-16
-P-0000 cgwf: converged with tan2th= 4.1563E-16
-P-0000 cgwf: converged with tan2th= -3.1961E-16
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 48
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000
rhohxc_coll : enter with option, nspden 1 1
ETOT 1 -114.00378152780 -1.140E+02 2.995E-09 6.741E-18 7.174E-08
7.174E-08
scprqt: <Vxc>= -1.5288512E-01 hartree

Simple mixing update:
residual square of the potential : 0.138200678789001755E-17

ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
-P-0000 cgwf: converged with tan2th= -1.6727E-17
-P-0000 cgwf: converged with tan2th= -2.1811E-16
-P-0000 cgwf: converged with tan2th= -7.2678E-17
-P-0000 cgwf: converged with tan2th= -2.9434E-16
-P-0000 cgwf: converged with tan2th= -3.8585E-16
-P-0000 cgwf: converged with tan2th= -2.5440E-16
-P-0000 cgwf: converged with tan2th= -1.3560E-16
-P-0000 cgwf: converged with tan2th= -2.2623E-16
-P-0000 cgwf: converged with tan2th= -2.0093E-16
-P-0000 cgwf: converged with tan2th= -4.0478E-16
-P-0000 cgwf: converged with tan2th= -1.8913E-16
-P-0000 cgwf: converged with tan2th= 4.1481E-16
-P-0000 cgwf: converged with tan2th= -2.0177E-16
-P-0000 cgwf: converged with tan2th= -8.5380E-17
-P-0000 cgwf: converged with tan2th= -2.0288E-16
-P-0000 cgwf: converged with tan2th= 4.8224E-17
-P-0000 cgwf: converged with tan2th= -1.5887E-16
-P-0000 cgwf: converged with tan2th= -1.0419E-16
-P-0000 cgwf: converged with tan2th= -2.6395E-16
-P-0000 cgwf: converged with tan2th= -1.8267E-16
-P-0000 cgwf: converged with tan2th= -3.2848E-16
-P-0000 cgwf: converged with tan2th= -3.4218E-16
-P-0000 cgwf: converged with tan2th= -3.2682E-17
-P-0000 cgwf: converged with tan2th= -3.4396E-16
-P-0000 cgwf: converged with tan2th= 1.1733E-16
-P-0000 cgwf: converged with tan2th= -2.6919E-16
-P-0000 cgwf: converged with tan2th= -4.2396E-16
-P-0000 cgwf: converged with tan2th= -8.9115E-17
-P-0000 cgwf: converged with tan2th= -2.5208E-16
-P-0000 cgwf: converged with tan2th= -1.4163E-16
-P-0000 cgwf: converged with tan2th= -7.6114E-17
-P-0000 cgwf: converged with tan2th= 3.8069E-16
-P-0000 cgwf: converged with tan2th= -1.3591E-16
-P-0000 cgwf: converged with tan2th= -9.0941E-17
-P-0000 cgwf: converged with tan2th= 4.2773E-16
-P-0000 cgwf: converged with tan2th= 2.3494E-16
-P-0000 cgwf: converged with tan2th= -7.5599E-17
-P-0000 cgwf: converged with tan2th= -1.6755E-16
-P-0000 cgwf: converged with tan2th= -3.1376E-16
-P-0000 cgwf: converged with tan2th= -1.3061E-16
-P-0000 cgwf: converged with tan2th= -4.3315E-16
-P-0000 cgwf: converged with tan2th= -2.3350E-16
-P-0000 cgwf: converged with tan2th= -4.2856E-16
-P-0000 cgwf: converged with tan2th= -2.7228E-16
-P-0000 cgwf: converged with tan2th= -4.4074E-16
-P-0000 cgwf: converged with tan2th= -1.5959E-16
-P-0000 cgwf: converged with tan2th= -3.4062E-16
-P-0000 cgwf: converged with tan2th= -8.0422E-17
-P-0000 cgwf: converged with tan2th= -1.1909E-16
-P-0000 cgwf: converged with tan2th= 1.7908E-16
-P-0000 cgwf: converged with tan2th= -3.1003E-16
-P-0000 cgwf: converged with tan2th= -4.4704E-17
-P-0000 cgwf: converged with tan2th= -4.0515E-16
-P-0000 cgwf: converged with tan2th= -9.6333E-17
-P-0000 cgwf: converged with tan2th= 9.1644E-17
-P-0000 cgwf: converged with tan2th= -1.5329E-16
-P-0000 cgwf: converged with tan2th= -1.5408E-16
-P-0000 cgwf: converged with tan2th= -3.2255E-16
-P-0000 cgwf: converged with tan2th= 2.2371E-16
-P-0000 cgwf: converged with tan2th= 6.4695E-17
-P-0000 cgwf: converged with tan2th= -1.8428E-16
-P-0000 cgwf: converged with tan2th= -4.2702E-16
-P-0000 cgwf: converged with tan2th= 8.8078E-17
-P-0000 cgwf: converged with tan2th= 2.9840E-16
-P-0000 cgwf: converged with tan2th= -1.3237E-16
-P-0000 cgwf: converged with tan2th= 2.5358E-16
-P-0000 cgwf: converged with tan2th= -2.0736E-18
-P-0000 cgwf: converged with tan2th= 3.6340E-16
-P-0000 cgwf: converged with tan2th= -4.3915E-16
-P-0000 cgwf: converged with tan2th= -2.1334E-16
-P-0000 cgwf: converged with tan2th= -5.4100E-17
-P-0000 cgwf: converged with tan2th= 1.0955E-16
-P-0000 cgwf: converged with tan2th= 3.7577E-16
-P-0000 cgwf: converged with tan2th= 6.8676E-17
-P-0000 cgwf: converged with tan2th= -3.5910E-16
-P-0000 cgwf: converged with tan2th= 3.6209E-16
-P-0000 cgwf: converged with tan2th= -2.6829E-16
-P-0000 cgwf: converged with tan2th= 2.1283E-17
-P-0000 cgwf: converged with tan2th= -1.2258E-16
-P-0000 cgwf: converged with tan2th= -4.0759E-16
-P-0000 cgwf: converged with tan2th= -9.5663E-17
-P-0000 cgwf: converged with tan2th= 1.5380E-16
-P-0000 cgwf: converged with tan2th= 2.3189E-16
-P-0000 cgwf: converged with tan2th= -2.5734E-16
-P-0000 cgwf: converged with tan2th= -4.0887E-16
-P-0000 cgwf: converged with tan2th= -2.3971E-16
-P-0000 cgwf: converged with tan2th= -3.1064E-18
-P-0000 cgwf: converged with tan2th= 1.2453E-16
-P-0000 cgwf: converged with tan2th= -4.0404E-16
-P-0000 cgwf: converged with tan2th= -9.8020E-17
-P-0000 cgwf: converged with tan2th= 2.6607E-16
-P-0000 cgwf: converged with tan2th= -3.7969E-16
-P-0000 cgwf: converged with tan2th= -2.9242E-17
-P-0000 cgwf: converged with tan2th= -2.7101E-16
-P-0000 cgwf: converged with tan2th= -4.0357E-17
-P-0000 cgwf: converged with tan2th= -4.5357E-17
-P-0000 cgwf: converged with tan2th= -2.1658E-16
-P-0000 cgwf: converged with tan2th= -4.0331E-16
-P-0000 cgwf: converged with tan2th= -2.9786E-17
-P-0000 cgwf: converged with tan2th= 3.8406E-16
-P-0000 cgwf: converged with tan2th= -2.7286E-16
-P-0000 cgwf: converged with tan2th= 9.8946E-17
-P-0000 cgwf: converged with tan2th= -2.3075E-17
-P-0000 cgwf: converged with tan2th= -2.3334E-18
-P-0000 cgwf: converged with tan2th= -2.1768E-16
-P-0000 cgwf: converged with tan2th= 2.2621E-16
-P-0000 cgwf: converged with tan2th= -3.4526E-16
-P-0000 cgwf: converged with tan2th= -3.6562E-16
-P-0000 cgwf: converged with tan2th= 4.6375E-17
-P-0000 cgwf: converged with tan2th= 3.6089E-16
-P-0000 cgwf: converged with tan2th= -3.0678E-16
-P-0000 cgwf: converged with tan2th= 9.8169E-17
-P-0000 cgwf: converged with tan2th= -4.4653E-17
-P-0000 cgwf: converged with tan2th= -3.7514E-17
-P-0000 cgwf: converged with tan2th= -2.3027E-16
-P-0000 cgwf: converged with tan2th= 2.4623E-16
-P-0000 cgwf: converged with tan2th= 5.0961E-17
-P-0000 cgwf: converged with tan2th= -1.2640E-16
-P-0000 cgwf: converged with tan2th= -1.3659E-16
-P-0000 cgwf: converged with tan2th= 2.1053E-16
-P-0000 cgwf: converged with tan2th= 1.1166E-16
-P-0000 cgwf: converged with tan2th= -2.2290E-16
-P-0000 cgwf: converged with tan2th= -2.9760E-16
-P-0000 cgwf: converged with tan2th= 2.3326E-16
-P-0000 cgwf: converged with tan2th= -8.4961E-17
-P-0000 cgwf: converged with tan2th= 2.7470E-16
-P-0000 cgwf: converged with tan2th= -2.5743E-16
-P-0000 cgwf: converged with tan2th= 3.7023E-16
-P-0000 cgwf: converged with tan2th= 1.8026E-16
-P-0000 cgwf: converged with tan2th= 1.2196E-16
-P-0000 cgwf: converged with tan2th= 2.0082E-16
-P-0000 cgwf: converged with tan2th= -2.8113E-16
-P-0000 cgwf: converged with tan2th= -2.9836E-16
-P-0000 cgwf: converged with tan2th= -3.6505E-16
-P-0000 cgwf: converged with tan2th= 3.0907E-16
-P-0000 cgwf: converged with tan2th= 7.4051E-17
-P-0000 cgwf: converged with tan2th= 2.3470E-16
-P-0000 cgwf: converged with tan2th= -2.2699E-18
-P-0000 cgwf: converged with tan2th= 8.0519E-17
-P-0000 cgwf: converged with tan2th= -4.1275E-16
-P-0000 cgwf: converged with tan2th= -3.7645E-16
-P-0000 cgwf: converged with tan2th= 3.1664E-16
-P-0000 cgwf: converged with tan2th= 3.7288E-16
-P-0000 cgwf: converged with tan2th= -3.7465E-18
-P-0000 cgwf: converged with tan2th= -3.0871E-17
-P-0000 cgwf: converged with tan2th= 3.9540E-16
-P-0000 cgwf: converged with tan2th= -6.9253E-17
-P-0000 cgwf: converged with tan2th= -1.3170E-16
-P-0000 cgwf: converged with tan2th= 1.9486E-16
-P-0000 cgwf: converged with tan2th= -2.8582E-16
-P-0000 cgwf: converged with tan2th= -4.1879E-16
-P-0000 cgwf: converged with tan2th= -4.2197E-16
-P-0000 cgwf: converged with tan2th= 1.6213E-16
-P-0000 cgwf: converged with tan2th= -9.3712E-17
-P-0000 cgwf: converged with tan2th= 7.4216E-17
-P-0000 cgwf: converged with tan2th= 4.2977E-16
-P-0000 cgwf: converged with tan2th= -2.9863E-16
-P-0000 cgwf: converged with tan2th= -1.7696E-16
-P-0000 cgwf: converged with tan2th= -6.1167E-17
-P-0000 cgwf: converged with tan2th= -2.4984E-16
-P-0000 cgwf: converged with tan2th= -3.0908E-16
-P-0000 cgwf: converged with tan2th= 3.1493E-16
-P-0000 cgwf: converged with tan2th= -1.9486E-16
-P-0000 cgwf: converged with tan2th= -1.4727E-17
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000
rhohxc_coll : enter with option, nspden 1 1
ETOT 2 -114.00378152780 -5.826E-13 2.955E-09 5.351E-18 7.375E-14
7.174E-08
scprqt: <Vxc>= -1.5288512E-01 hartree

Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.532 0.468

ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
-P-0000 cgwf: converged with tan2th= -2.3432E-16
-P-0000 cgwf: converged with tan2th= 3.2458E-16
-P-0000 cgwf: converged with tan2th= 4.2904E-16
-P-0000 cgwf: converged with tan2th= -4.0082E-16
-P-0000 cgwf: converged with tan2th= 2.7198E-16
-P-0000 cgwf: converged with tan2th= 2.8515E-16
-P-0000 cgwf: converged with tan2th= -1.8644E-16
-P-0000 cgwf: converged with tan2th= -3.4777E-16
-P-0000 cgwf: converged with tan2th= 1.1620E-16
-P-0000 cgwf: converged with tan2th= 3.5089E-16
-P-0000 cgwf: converged with tan2th= -3.5084E-16
-P-0000 cgwf: converged with tan2th= 4.3711E-16
-P-0000 cgwf: converged with tan2th= -3.0652E-16
-P-0000 cgwf: converged with tan2th= -7.8985E-17
-P-0000 cgwf: converged with tan2th= 3.2629E-17
-P-0000 cgwf: converged with tan2th= -4.1661E-16
-P-0000 cgwf: converged with tan2th= -4.2740E-16
-P-0000 cgwf: converged with tan2th= -1.1008E-16
-P-0000 cgwf: converged with tan2th= -1.0733E-16
-P-0000 cgwf: converged with tan2th= -1.3153E-16
-P-0000 cgwf: converged with tan2th= -1.0895E-16
-P-0000 cgwf: converged with tan2th= -3.4879E-16
-P-0000 cgwf: converged with tan2th= 1.9970E-16
-P-0000 cgwf: converged with tan2th= -3.2565E-16
-P-0000 cgwf: converged with tan2th= -3.7892E-17
-P-0000 cgwf: converged with tan2th= -1.5088E-16
-P-0000 cgwf: converged with tan2th= 1.4499E-16
-P-0000 cgwf: converged with tan2th= 3.6336E-16
-P-0000 cgwf: converged with tan2th= -6.1994E-17
-P-0000 cgwf: converged with tan2th= 3.8176E-16
-P-0000 cgwf: converged with tan2th= 3.9354E-17
-P-0000 cgwf: converged with tan2th= -1.9864E-16
-P-0000 cgwf: converged with tan2th= 1.2884E-16
-P-0000 cgwf: converged with tan2th= -4.0785E-18
-P-0000 cgwf: converged with tan2th= 1.4711E-16
-P-0000 cgwf: converged with tan2th= 7.8850E-17
-P-0000 cgwf: converged with tan2th= 3.9431E-16
-P-0000 cgwf: converged with tan2th= -3.8051E-16
-P-0000 cgwf: converged with tan2th= -2.7508E-16
-P-0000 cgwf: converged with tan2th= -2.1707E-16
-P-0000 cgwf: converged with tan2th= -4.1937E-16
-P-0000 cgwf: converged with tan2th= 2.2814E-16
-P-0000 cgwf: converged with tan2th= -1.1146E-16
-P-0000 cgwf: converged with tan2th= -1.3325E-16
-P-0000 cgwf: converged with tan2th= 1.4918E-16
-P-0000 cgwf: converged with tan2th= -4.1980E-16
-P-0000 cgwf: converged with tan2th= -3.3578E-17
-P-0000 cgwf: converged with tan2th= -1.8125E-16
-P-0000 cgwf: converged with tan2th= -2.3416E-16
-P-0000 cgwf: converged with tan2th= -1.5759E-16
-P-0000 cgwf: converged with tan2th= 6.1873E-17
-P-0000 cgwf: converged with tan2th= -2.1482E-16
-P-0000 cgwf: converged with tan2th= -3.7800E-16
-P-0000 cgwf: converged with tan2th= 2.1467E-16
-P-0000 cgwf: converged with tan2th= -3.7840E-16
-P-0000 cgwf: converged with tan2th= 9.2608E-17
-P-0000 cgwf: converged with tan2th= -2.0608E-16
-P-0000 cgwf: converged with tan2th= 2.4609E-16
-P-0000 cgwf: converged with tan2th= -4.1425E-16
-P-0000 cgwf: converged with tan2th= -3.3417E-16
-P-0000 cgwf: converged with tan2th= -2.3237E-16
-P-0000 cgwf: converged with tan2th= -3.4138E-16
-P-0000 cgwf: converged with tan2th= -1.6968E-16
-P-0000 cgwf: converged with tan2th= -1.3704E-16
-P-0000 cgwf: converged with tan2th= -1.1233E-16
-P-0000 cgwf: converged with tan2th= -6.3162E-17
-P-0000 cgwf: converged with tan2th= 2.4319E-16
-P-0000 cgwf: converged with tan2th= -2.5536E-18
-P-0000 cgwf: converged with tan2th= 3.2495E-16
-P-0000 cgwf: converged with tan2th= -3.3538E-16
-P-0000 cgwf: converged with tan2th= -1.7629E-17
-P-0000 cgwf: converged with tan2th= 3.0326E-16
-P-0000 cgwf: converged with tan2th= -1.5492E-16
-P-0000 cgwf: converged with tan2th= 1.2013E-16
-P-0000 cgwf: converged with tan2th= 6.3379E-17
-P-0000 cgwf: converged with tan2th= -1.4664E-16
-P-0000 cgwf: converged with tan2th= 8.3404E-17
-P-0000 cgwf: converged with tan2th= -2.9773E-16
-P-0000 cgwf: converged with tan2th= -2.6196E-16
-P-0000 cgwf: converged with tan2th= -2.0070E-16
-P-0000 cgwf: converged with tan2th= 4.7590E-17
-P-0000 cgwf: converged with tan2th= 1.1166E-16
-P-0000 cgwf: converged with tan2th= -3.1147E-16
-P-0000 cgwf: converged with tan2th= -1.0636E-16
-P-0000 cgwf: converged with tan2th= -3.2276E-16
-P-0000 cgwf: converged with tan2th= 3.4485E-16
-P-0000 cgwf: converged with tan2th= -1.7708E-16
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 48
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000
rhohxc_coll : enter with option, nspden 1 1
ETOT 3 -114.00378152780 1.265E-12 1.629E-09 6.535E-18 1.268E-14
7.174E-08
scprqt: <Vxc>= -1.5288512E-01 hartree

Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.403 0.324 0.273

ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
-P-0000 cgwf: converged with tan2th= -4.0842E-17
-P-0000 cgwf: converged with tan2th= -1.0875E-16
-P-0000 cgwf: converged with tan2th= -3.5642E-16
-P-0000 cgwf: converged with tan2th= -9.6428E-17
-P-0000 cgwf: converged with tan2th= 3.9117E-16
-P-0000 cgwf: converged with tan2th= -3.2885E-16
-P-0000 cgwf: converged with tan2th= -2.7443E-16
-P-0000 cgwf: converged with tan2th= 9.3994E-18
-P-0000 cgwf: converged with tan2th= 1.1535E-16
-P-0000 cgwf: converged with tan2th= 1.8858E-16
-P-0000 cgwf: converged with tan2th= 2.0038E-16
-P-0000 cgwf: converged with tan2th= 2.5177E-16
-P-0000 cgwf: converged with tan2th= -7.6154E-17
-P-0000 cgwf: converged with tan2th= -3.4646E-16
-P-0000 cgwf: converged with tan2th= -2.7420E-16
-P-0000 cgwf: converged with tan2th= 4.5540E-17
-P-0000 cgwf: converged with tan2th= -9.5450E-17
-P-0000 cgwf: converged with tan2th= -3.0284E-17
-P-0000 cgwf: converged with tan2th= -2.2405E-16
-P-0000 cgwf: converged with tan2th= -2.9741E-16
-P-0000 cgwf: converged with tan2th= -3.3461E-16
-P-0000 cgwf: converged with tan2th= -1.2354E-16
-P-0000 cgwf: converged with tan2th= -3.1418E-16
-P-0000 cgwf: converged with tan2th= 4.4857E-18
-P-0000 cgwf: converged with tan2th= 1.7522E-16
-P-0000 cgwf: converged with tan2th= 3.0547E-16
-P-0000 cgwf: converged with tan2th= -3.7529E-16
-P-0000 cgwf: converged with tan2th= -6.8018E-17
-P-0000 cgwf: converged with tan2th= -9.4163E-17
-P-0000 cgwf: converged with tan2th= -2.3646E-16
-P-0000 cgwf: converged with tan2th= -1.9246E-16
-P-0000 cgwf: converged with tan2th= -4.1995E-16
-P-0000 cgwf: converged with tan2th= -4.0363E-16
-P-0000 cgwf: converged with tan2th= -1.6599E-16
-P-0000 cgwf: converged with tan2th= -6.0371E-17
-P-0000 cgwf: converged with tan2th= -2.2521E-16
-P-0000 cgwf: converged with tan2th= -9.0155E-17
-P-0000 cgwf: converged with tan2th= 1.4108E-16
-P-0000 cgwf: converged with tan2th= 5.2325E-17
-P-0000 cgwf: converged with tan2th= -2.4248E-16
-P-0000 cgwf: converged with tan2th= 1.3918E-17
-P-0000 cgwf: converged with tan2th= -2.4092E-16
-P-0000 cgwf: converged with tan2th= 1.0052E-16
-P-0000 cgwf: converged with tan2th= 8.5255E-17
-P-0000 cgwf: converged with tan2th= -3.4124E-16
-P-0000 cgwf: converged with tan2th= -4.3969E-16
-P-0000 cgwf: converged with tan2th= -1.0241E-16
-P-0000 cgwf: converged with tan2th= -8.7442E-17
-P-0000 cgwf: converged with tan2th= 6.7241E-17
-P-0000 cgwf: converged with tan2th= -3.9226E-17
-P-0000 cgwf: converged with tan2th= -2.6871E-16
-P-0000 cgwf: converged with tan2th= -2.6801E-16
-P-0000 cgwf: converged with tan2th= 9.8363E-17
-P-0000 cgwf: converged with tan2th= -2.5442E-16
-P-0000 cgwf: converged with tan2th= 1.4546E-16
-P-0000 cgwf: converged with tan2th= -3.6608E-16
-P-0000 cgwf: converged with tan2th= -3.2840E-16
-P-0000 cgwf: converged with tan2th= -3.7920E-16
-P-0000 cgwf: converged with tan2th= -4.1618E-17
-P-0000 cgwf: converged with tan2th= -5.8872E-17
-P-0000 cgwf: converged with tan2th= -4.1384E-16
-P-0000 cgwf: converged with tan2th= 1.1738E-16
-P-0000 cgwf: converged with tan2th= 1.5012E-16
-P-0000 cgwf: converged with tan2th= -1.3185E-17
-P-0000 cgwf: converged with tan2th= -4.3544E-16
-P-0000 cgwf: converged with tan2th= 2.2508E-16
-P-0000 cgwf: converged with tan2th= -1.4219E-16
-P-0000 cgwf: converged with tan2th= 3.1886E-16
-P-0000 cgwf: converged with tan2th= -1.4283E-16
-P-0000 cgwf: converged with tan2th= 4.8678E-17
-P-0000 cgwf: converged with tan2th= 4.3950E-16
-P-0000 cgwf: converged with tan2th= -1.5245E-16
-P-0000 cgwf: converged with tan2th= 3.8888E-16
-P-0000 cgwf: converged with tan2th= 3.0309E-16
-P-0000 cgwf: converged with tan2th= -2.2084E-16
-P-0000 cgwf: converged with tan2th= -3.8405E-17
-P-0000 cgwf: converged with tan2th= 2.7252E-16
-P-0000 cgwf: converged with tan2th= -1.2545E-16
-P-0000 cgwf: converged with tan2th= 2.4254E-16
-P-0000 cgwf: converged with tan2th= -4.0924E-16
-P-0000 cgwf: converged with tan2th= -1.2970E-16
-P-0000 cgwf: converged with tan2th= 2.6633E-16
-P-0000 cgwf: converged with tan2th= -7.7289E-17
-P-0000 cgwf: converged with tan2th= -1.0979E-16
-P-0000 cgwf: converged with tan2th= -1.8047E-16
-P-0000 cgwf: converged with tan2th= 2.8791E-16
-P-0000 cgwf: converged with tan2th= -3.1564E-16
-P-0000 cgwf: converged with tan2th= -2.8042E-16
-P-0000 cgwf: converged with tan2th= -2.0393E-17
-P-0000 cgwf: converged with tan2th= -3.8237E-16
-P-0000 cgwf: converged with tan2th= -3.4845E-17
-P-0000 cgwf: converged with tan2th= 2.7858E-16
-P-0000 cgwf: converged with tan2th= 8.0244E-17
-P-0000 cgwf: converged with tan2th= -5.4178E-17
-P-0000 cgwf: converged with tan2th= -3.9143E-17
-P-0000 cgwf: converged with tan2th= 1.3231E-16
-P-0000 cgwf: converged with tan2th= -3.7062E-16
-P-0000 cgwf: converged with tan2th= 2.7045E-16
-P-0000 cgwf: converged with tan2th= -3.2715E-16
-P-0000 cgwf: converged with tan2th= -1.5208E-16
-P-0000 cgwf: converged with tan2th= -9.5675E-17
-P-0000 cgwf: converged with tan2th= -8.5558E-17
-P-0000 cgwf: converged with tan2th= 2.9817E-16
-P-0000 cgwf: converged with tan2th= -3.6844E-16
-P-0000 cgwf: converged with tan2th= -1.4976E-16
-P-0000 cgwf: converged with tan2th= 2.0375E-16
-P-0000 cgwf: converged with tan2th= -2.5566E-16
-P-0000 cgwf: converged with tan2th= 4.1320E-17
-P-0000 cgwf: converged with tan2th= -2.4667E-16
-P-0000 cgwf: converged with tan2th= 4.1206E-16
-P-0000 cgwf: converged with tan2th= 2.0016E-17
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 48
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000
rhohxc_coll : enter with option, nspden 1 1
ETOT 4 -114.00378152780 1.137E-12 2.916E-09 4.652E-18 1.340E-14
7.174E-08
scprqt: <Vxc>= -1.5288512E-01 hartree

Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.293 0.301 0.202
0.204

ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
-P-0000 cgwf: converged with tan2th= 2.1538E-16
-P-0000 cgwf: converged with tan2th= -4.3030E-16
-P-0000 cgwf: converged with tan2th= -3.0705E-16
-P-0000 cgwf: converged with tan2th= 2.3574E-16
-P-0000 cgwf: converged with tan2th= -1.5983E-16
-P-0000 cgwf: converged with tan2th= -1.9858E-16
-P-0000 cgwf: converged with tan2th= 2.4349E-16
-P-0000 cgwf: converged with tan2th= -3.3889E-16
-P-0000 cgwf: converged with tan2th= -3.0039E-16
-P-0000 cgwf: converged with tan2th= -4.3050E-16
-P-0000 cgwf: converged with tan2th= -3.8181E-16
-P-0000 cgwf: converged with tan2th= 1.9221E-16
-P-0000 cgwf: converged with tan2th= 4.0323E-17
-P-0000 cgwf: converged with tan2th= 6.0024E-17
-P-0000 cgwf: converged with tan2th= -6.9457E-17
-P-0000 cgwf: converged with tan2th= -2.6451E-16
-P-0000 cgwf: converged with tan2th= -3.8983E-16
-P-0000 cgwf: converged with tan2th= -1.7734E-16
-P-0000 cgwf: converged with tan2th= 2.6829E-16
-P-0000 cgwf: converged with tan2th= -3.9194E-16
-P-0000 cgwf: converged with tan2th= -4.1340E-16
-P-0000 cgwf: converged with tan2th= 1.0368E-17
-P-0000 cgwf: converged with tan2th= 3.0561E-16
-P-0000 cgwf: converged with tan2th= 4.4369E-17
-P-0000 cgwf: converged with tan2th= -2.7498E-16
-P-0000 cgwf: converged with tan2th= -8.0016E-17
-P-0000 cgwf: converged with tan2th= -2.5458E-17
-P-0000 cgwf: converged with tan2th= -7.2777E-17
-P-0000 cgwf: converged with tan2th= -3.1585E-16
-P-0000 cgwf: converged with tan2th= -2.5087E-16
-P-0000 cgwf: converged with tan2th= 1.5368E-16
-P-0000 cgwf: converged with tan2th= -2.3107E-16
-P-0000 cgwf: converged with tan2th= -1.7816E-16
-P-0000 cgwf: converged with tan2th= -2.5854E-16
-P-0000 cgwf: converged with tan2th= 6.0735E-17
-P-0000 cgwf: converged with tan2th= -1.2893E-16
-P-0000 cgwf: converged with tan2th= 4.2381E-16
-P-0000 cgwf: converged with tan2th= 9.1629E-17
-P-0000 cgwf: converged with tan2th= -2.4359E-16
-P-0000 cgwf: converged with tan2th= -3.4023E-16
-P-0000 cgwf: converged with tan2th= 2.1068E-16
-P-0000 cgwf: converged with tan2th= -4.2466E-16
-P-0000 cgwf: converged with tan2th= -3.4046E-16
-P-0000 cgwf: converged with tan2th= 2.3778E-16
-P-0000 cgwf: converged with tan2th= 2.8881E-16
-P-0000 cgwf: converged with tan2th= -2.5214E-16
-P-0000 cgwf: converged with tan2th= -1.5020E-16
-P-0000 cgwf: converged with tan2th= -3.2723E-16
-P-0000 cgwf: converged with tan2th= -3.2286E-16
-P-0000 cgwf: converged with tan2th= 3.2238E-16
-P-0000 cgwf: converged with tan2th= 4.2030E-16
-P-0000 cgwf: converged with tan2th= -1.5484E-16
-P-0000 cgwf: converged with tan2th= -3.3776E-16
-P-0000 cgwf: converged with tan2th= 2.2384E-16
-P-0000 cgwf: converged with tan2th= 1.7020E-16
-P-0000 cgwf: converged with tan2th= 2.3980E-16
-P-0000 cgwf: converged with tan2th= -1.9289E-16
-P-0000 cgwf: converged with tan2th= -5.6894E-17
-P-0000 cgwf: converged with tan2th= -2.2594E-16
-P-0000 cgwf: converged with tan2th= -4.3481E-16
-P-0000 cgwf: converged with tan2th= -3.3387E-16
-P-0000 cgwf: converged with tan2th= -1.5272E-16
-P-0000 cgwf: converged with tan2th= -2.7716E-16
-P-0000 cgwf: converged with tan2th= -4.4233E-16
-P-0000 cgwf: converged with tan2th= 2.3872E-16
-P-0000 cgwf: converged with tan2th= -3.8657E-16
-P-0000 cgwf: converged with tan2th= 1.7157E-16
-P-0000 cgwf: converged with tan2th= 5.9856E-19
-P-0000 cgwf: converged with tan2th= -1.6247E-18
-P-0000 cgwf: converged with tan2th= -2.5067E-17
-P-0000 cgwf: converged with tan2th= 4.3344E-16
-P-0000 cgwf: converged with tan2th= 7.8165E-17
-P-0000 cgwf: converged with tan2th= 3.3032E-16
-P-0000 cgwf: converged with tan2th= -2.8761E-16
-P-0000 cgwf: converged with tan2th= 3.7257E-16
-P-0000 cgwf: converged with tan2th= 1.3553E-18
-P-0000 cgwf: converged with tan2th= -3.3439E-16
-P-0000 cgwf: converged with tan2th= -2.5502E-16
-P-0000 cgwf: converged with tan2th= -3.0572E-16
-P-0000 cgwf: converged with tan2th= -3.1981E-16
-P-0000 cgwf: converged with tan2th= 2.1440E-16
-P-0000 cgwf: converged with tan2th= 2.9468E-16
-P-0000 cgwf: converged with tan2th= 2.1076E-16
-P-0000 cgwf: converged with tan2th= -4.2709E-16
-P-0000 cgwf: converged with tan2th= 3.2778E-16
-P-0000 cgwf: converged with tan2th= -9.5583E-17
-P-0000 cgwf: converged with tan2th= 2.1055E-16
-P-0000 cgwf: converged with tan2th= -7.2112E-17
-P-0000 cgwf: converged with tan2th= 3.2575E-16
-P-0000 cgwf: converged with tan2th= -5.2273E-17
-P-0000 cgwf: converged with tan2th= -3.1907E-16
-P-0000 cgwf: converged with tan2th= -9.9112E-17
-P-0000 cgwf: converged with tan2th= -3.7196E-16
-P-0000 cgwf: converged with tan2th= 2.6534E-17
-P-0000 cgwf: converged with tan2th= 2.0061E-16
-P-0000 cgwf: converged with tan2th= 3.8892E-16
-P-0000 cgwf: converged with tan2th= 3.1435E-16
-P-0000 cgwf: converged with tan2th= 9.5330E-17
-P-0000 cgwf: converged with tan2th= 1.6632E-16
-P-0000 cgwf: converged with tan2th= -1.4518E-16
-P-0000 cgwf: converged with tan2th= -2.6947E-16
-P-0000 cgwf: converged with tan2th= -1.7567E-17
-P-0000 cgwf: converged with tan2th= -2.8101E-16
-P-0000 cgwf: converged with tan2th= -2.4683E-16
-P-0000 cgwf: converged with tan2th= -3.4662E-16
-P-0000 cgwf: converged with tan2th= -3.0085E-16
-P-0000 cgwf: converged with tan2th= -1.3057E-16
-P-0000 cgwf: converged with tan2th= -2.3906E-16
-P-0000 cgwf: converged with tan2th= -1.7206E-16
-P-0000 cgwf: converged with tan2th= -2.4733E-16
-P-0000 cgwf: converged with tan2th= -4.8357E-17
-P-0000 cgwf: converged with tan2th= 1.5819E-16
-P-0000 cgwf: converged with tan2th= -2.8610E-16
-P-0000 cgwf: converged with tan2th= 1.8383E-16
-P-0000 cgwf: converged with tan2th= 1.7697E-17
-P-0000 cgwf: converged with tan2th= 1.6429E-16
-P-0000 cgwf: converged with tan2th= 3.7474E-16
-P-0000 cgwf: converged with tan2th= -3.1647E-16
-P-0000 cgwf: converged with tan2th= -3.2486E-16
-P-0000 cgwf: converged with tan2th= 2.6825E-16
-P-0000 cgwf: converged with tan2th= -6.2992E-17
-P-0000 cgwf: converged with tan2th= -1.9234E-16
-P-0000 cgwf: converged with tan2th= -1.5913E-16
-P-0000 cgwf: converged with tan2th= -3.8983E-16
-P-0000 cgwf: converged with tan2th= 1.3947E-17
-P-0000 cgwf: converged with tan2th= 1.6213E-17
-P-0000 cgwf: converged with tan2th= -3.4369E-16
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 48
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000
rhohxc_coll : enter with option, nspden 1 1
ETOT 5 -114.00378152780 -2.558E-13 1.607E-09 8.097E-18 9.724E-15
7.174E-08
scprqt: <Vxc>= -1.5288512E-01 hartree

Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.207 0.266 0.190
0.180 0.157

ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
-P-0000 cgwf: converged with tan2th= -2.5149E-16
-P-0000 cgwf: converged with tan2th= -2.6965E-16
-P-0000 cgwf: converged with tan2th= -3.2042E-16
-P-0000 cgwf: converged with tan2th= -5.8664E-17
-P-0000 cgwf: converged with tan2th= 3.9542E-16
-P-0000 cgwf: converged with tan2th= -4.4114E-16
-P-0000 cgwf: converged with tan2th= 3.9630E-16
-P-0000 cgwf: converged with tan2th= -6.6774E-17
-P-0000 cgwf: converged with tan2th= -1.9513E-16
-P-0000 cgwf: converged with tan2th= 4.3931E-16
-P-0000 cgwf: converged with tan2th= -2.9891E-16
-P-0000 cgwf: converged with tan2th= -2.3980E-16
-P-0000 cgwf: converged with tan2th= -9.1640E-17
-P-0000 cgwf: converged with tan2th= 1.4846E-17
-P-0000 cgwf: converged with tan2th= 1.7008E-16
-P-0000 cgwf: converged with tan2th= -1.6474E-16
-P-0000 cgwf: converged with tan2th= -1.4974E-16
-P-0000 cgwf: converged with tan2th= -2.0791E-16
-P-0000 cgwf: converged with tan2th= -9.3788E-17
-P-0000 cgwf: converged with tan2th= -4.2827E-16
-P-0000 cgwf: converged with tan2th= 4.2013E-17
-P-0000 cgwf: converged with tan2th= -3.5948E-16
-P-0000 cgwf: converged with tan2th= -1.3776E-16
-P-0000 cgwf: converged with tan2th= 1.0773E-16
-P-0000 cgwf: converged with tan2th= -1.4943E-17
-P-0000 cgwf: converged with tan2th= -1.6430E-16
-P-0000 cgwf: converged with tan2th= -9.1500E-17
-P-0000 cgwf: converged with tan2th= -8.5104E-17
-P-0000 cgwf: converged with tan2th= -1.4953E-16
-P-0000 cgwf: converged with tan2th= -2.8115E-16
-P-0000 cgwf: converged with tan2th= -2.0958E-16
-P-0000 cgwf: converged with tan2th= -3.4035E-18
-P-0000 cgwf: converged with tan2th= 2.6165E-17
-P-0000 cgwf: converged with tan2th= 1.4909E-17
-P-0000 cgwf: converged with tan2th= -2.8794E-16
-P-0000 cgwf: converged with tan2th= -1.7447E-16
-P-0000 cgwf: converged with tan2th= 1.8252E-16
-P-0000 cgwf: converged with tan2th= -2.1778E-16
-P-0000 cgwf: converged with tan2th= 2.1694E-16
-P-0000 cgwf: converged with tan2th= -3.0782E-16
-P-0000 cgwf: converged with tan2th= -4.2731E-16
-P-0000 cgwf: converged with tan2th= -8.1772E-18
-P-0000 cgwf: converged with tan2th= 4.0626E-16
-P-0000 cgwf: converged with tan2th= -1.7747E-16
-P-0000 cgwf: converged with tan2th= 9.8307E-17
-P-0000 cgwf: converged with tan2th= 1.4153E-16
-P-0000 cgwf: converged with tan2th= -3.9385E-16
-P-0000 cgwf: converged with tan2th= -1.9328E-16
-P-0000 cgwf: converged with tan2th= -3.5353E-16
-P-0000 cgwf: converged with tan2th= -2.6735E-16
-P-0000 cgwf: converged with tan2th= -9.9872E-17
-P-0000 cgwf: converged with tan2th= -6.4641E-17
-P-0000 cgwf: converged with tan2th= -3.7050E-16
-P-0000 cgwf: converged with tan2th= 4.7599E-17
-P-0000 cgwf: converged with tan2th= -1.1276E-16
-P-0000 cgwf: converged with tan2th= 3.3687E-16
-P-0000 cgwf: converged with tan2th= -2.5345E-16
-P-0000 cgwf: converged with tan2th= 2.4790E-16
-P-0000 cgwf: converged with tan2th= 1.1910E-16
-P-0000 cgwf: converged with tan2th= -2.0456E-16
-P-0000 cgwf: converged with tan2th= 4.4729E-19
-P-0000 cgwf: converged with tan2th= -3.8410E-16
-P-0000 cgwf: converged with tan2th= -3.6152E-16
-P-0000 cgwf: converged with tan2th= -3.0361E-16
-P-0000 cgwf: converged with tan2th= 9.0173E-17
-P-0000 cgwf: converged with tan2th= -5.1447E-17
-P-0000 cgwf: converged with tan2th= -1.5790E-16
-P-0000 cgwf: converged with tan2th= -2.5101E-16
-P-0000 cgwf: converged with tan2th= -1.4105E-16
-P-0000 cgwf: converged with tan2th= -1.5873E-16
-P-0000 cgwf: converged with tan2th= -3.6772E-16
-P-0000 cgwf: converged with tan2th= 4.1703E-16
-P-0000 cgwf: converged with tan2th= 2.7890E-16
-P-0000 cgwf: converged with tan2th= -6.1353E-17
-P-0000 cgwf: converged with tan2th= 2.3889E-16
-P-0000 cgwf: converged with tan2th= 2.0908E-16
-P-0000 cgwf: converged with tan2th= -3.0310E-16
-P-0000 cgwf: converged with tan2th= -2.4223E-16
-P-0000 cgwf: converged with tan2th= -2.2407E-17
-P-0000 cgwf: converged with tan2th= 2.3645E-16
-P-0000 cgwf: converged with tan2th= 1.8349E-16
-P-0000 cgwf: converged with tan2th= 3.7537E-16
-P-0000 cgwf: converged with tan2th= 2.3391E-16
-P-0000 cgwf: converged with tan2th= 4.1831E-16
-P-0000 cgwf: converged with tan2th= -1.2547E-16
-P-0000 cgwf: converged with tan2th= 8.1648E-17
-P-0000 cgwf: converged with tan2th= 1.6011E-16
-P-0000 cgwf: converged with tan2th= -3.9069E-16
-P-0000 cgwf: converged with tan2th= 4.2503E-16
-P-0000 cgwf: converged with tan2th= 2.2762E-16
-P-0000 cgwf: converged with tan2th= -1.1348E-16
-P-0000 cgwf: converged with tan2th= 8.2472E-17
-P-0000 cgwf: converged with tan2th= 1.9108E-16
-P-0000 cgwf: converged with tan2th= -1.6644E-16
-P-0000 cgwf: converged with tan2th= 4.3388E-16
-P-0000 cgwf: converged with tan2th= 2.9055E-17
-P-0000 cgwf: converged with tan2th= -2.9458E-16
-P-0000 cgwf: converged with tan2th= -4.2866E-17
-P-0000 cgwf: converged with tan2th= -1.3176E-16
-P-0000 cgwf: converged with tan2th= -1.6126E-16
-P-0000 cgwf: converged with tan2th= -4.3396E-16
-P-0000 cgwf: converged with tan2th= -1.2704E-16
-P-0000 cgwf: converged with tan2th= 1.4564E-16
-P-0000 cgwf: converged with tan2th= -3.7644E-16
-P-0000 cgwf: converged with tan2th= 6.8916E-17
-P-0000 cgwf: converged with tan2th= 1.3633E-16
-P-0000 cgwf: converged with tan2th= -1.3456E-16
-P-0000 cgwf: converged with tan2th= 2.4618E-16
-P-0000 cgwf: converged with tan2th= 2.4673E-16
-P-0000 cgwf: converged with tan2th= -3.6336E-16
-P-0000 cgwf: converged with tan2th= 3.0613E-16
-P-0000 cgwf: converged with tan2th= 1.9828E-17
-P-0000 cgwf: converged with tan2th= -3.3644E-16
-P-0000 cgwf: converged with tan2th= 2.8295E-17
-P-0000 cgwf: converged with tan2th= -7.6197E-17
-P-0000 cgwf: converged with tan2th= -3.3825E-16
-P-0000 cgwf: converged with tan2th= -1.8801E-16
-P-0000 cgwf: converged with tan2th= 4.3981E-17
-P-0000 cgwf: converged with tan2th= -4.2672E-16
-P-0000 cgwf: converged with tan2th= -2.3684E-16
-P-0000 cgwf: converged with tan2th= -2.2233E-16
-P-0000 cgwf: converged with tan2th= 1.5635E-16
-P-0000 cgwf: converged with tan2th= -1.2079E-16
-P-0000 cgwf: converged with tan2th= -3.9657E-16
-P-0000 cgwf: converged with tan2th= -3.7019E-16
-P-0000 cgwf: converged with tan2th= 9.7646E-17
-P-0000 cgwf: converged with tan2th= 7.2954E-17
-P-0000 cgwf: converged with tan2th= -4.4220E-16
-P-0000 cgwf: converged with tan2th= -3.0000E-16
-P-0000 cgwf: converged with tan2th= 2.4064E-16
-P-0000 cgwf: converged with tan2th= -2.1311E-16
-P-0000 cgwf: converged with tan2th= -2.9289E-16
-P-0000 cgwf: converged with tan2th= -1.8056E-17
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000
rhohxc_coll : enter with option, nspden 1 1
ETOT 6 -114.00378152780 -1.421E-13 2.878E-09 3.745E-18 9.804E-15
7.174E-08
scprqt: <Vxc>= -1.5288512E-01 hartree

At SCF step 6 vres2 = 3.74E-18 < tolvrs= 4.00E-18 =>converged.
-P-0000 leave_test : synchronization done...
forstrnps: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...
forstrnps: loop on k-points and spins done in parallel

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.47877900E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.54954271E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.48071755E-07 sigma(2 1)= 0.00000000E+00

ioarr: writing density data
ioarr: file name is test_000833_1o_DS1_DEN
ioarr: data written to disk file test_000833_1o_DS1_DEN
-P-0000 leave_test : synchronization done...
================================================================================

----iterations are completed or convergence reached----

outwf : write wavefunction to file test_000833_1o_DS1_WFK
-P-0000 leave_test : synchronization done...

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.47877900E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.54954271E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.48071755E-07 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -1.6190E-02
GPa]
- sigma(1 1)= 1.61191222E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.63273162E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.61248256E-02 sigma(2 1)= 0.00000000E+00

gstate : exiting
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 2
==================================================================
-P-0000
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.

mkfilename : getden/=0, take file _DEN from output of DATASET 1.


iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
Unit cell volume ucvol= 3.7188840E+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= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wavefunction | input file contains a
wavefunction
-P-0000 ABINIT code version 4.6.5 | ABINIT code version 4.6.5
-P-0000 date 20061117 bantot 832 natom 20 | date 20061116 bantot 416
natom 20
-P-0000 nkpt 16 nsym 8 ngfft180,180, 30 | nkpt 8 nsym 8
ngfft180,180, 30
-P-0000 ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff
45.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 rprimd: | rprimd:
-P-0000 28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
-P-0000 0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
-P-0000 0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 input nkpt= 16 not equal disk file nkpt= 8
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 -1 | 1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 1 | -1 0 0 0 1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 so_typat: | so_typat:
-P-0000 1 | 1
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 6.00 | 6.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 1 pspxc 2 | pspso 1 pspxc 2
-P-0000 pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
-P-0000 0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
-P-0000 0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
-P-0000 0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
-P-0000 0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
-P-0000 0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
-P-0000 0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
-P-0000 0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
-P-0000 0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
-P-0000 0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
-P-0000 0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-P-0000 -0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-P-0000 -0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-P-0000 -0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-P-0000 -0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-P-0000 -0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-P-0000 -0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-P-0000 -0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-P-0000 -0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-P-0000 -0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the number, position, or weight of k-points
-P-0000 * the format of wavefunctions (istwfk)
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 53374 nband= 52 for k pt number=
1
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53514 nband= 52 for k pt number=
2
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53622 nband= 52 for k pt number=
3
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53626 nband= 52 for k pt number=
4
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53710 nband= 52 for k pt number=
5
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53714 nband= 52 for k pt number=
6
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53762 nband= 52 for k pt number=
7
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53734 nband= 52 for k pt number=
8
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
newkpt : in paral mode, only node 0 describes in the main output file the
copying of wfs.
-P-0000 - newkpt: read input wf with ikpt,npw= 1 53702, make ikpt,npw=
1 53702
-P-0000 - newkpt: read input wf with ikpt,npw= 2 53738, make ikpt,npw=
2 53738
-P-0000 - newkpt: read input wf with ikpt,npw= 3 53706, make ikpt,npw=
3 53706
-P-0000 - newkpt: read input wf with ikpt,npw= 4 53694, make ikpt,npw=
4 53694
-P-0000 - newkpt: read input wf with ikpt,npw= 5 53634, make ikpt,npw=
5 53634
-P-0000 - newkpt: read input wf with ikpt,npw= 6 53554, make ikpt,npw=
6 53554
-P-0000 - newkpt: read input wf with ikpt,npw= 7 53430, make ikpt,npw=
7 53430
-P-0000 - newkpt: read input wf with ikpt,npw= 8 53302, make ikpt,npw=
8 53302
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE

symatm: atom number 1 is reached starting at atom
1 11 2 12 11 1 12 2
symatm: atom number 2 is reached starting at atom
2 12 1 11 12 2 11 1
symatm: atom number 3 is reached starting at atom
3 13 20 10 13 3 10 20
symatm: atom number 4 is reached starting at atom
4 14 19 9 14 4 9 19
symatm: atom number 5 is reached starting at atom
5 15 18 8 15 5 8 18
symatm: atom number 6 is reached starting at atom
6 16 17 7 16 6 7 17
symatm: atom number 7 is reached starting at atom
7 17 16 6 17 7 6 16
symatm: atom number 8 is reached starting at atom
8 18 15 5 18 8 5 15
symatm: atom number 9 is reached starting at atom
9 19 14 4 19 9 4 14
symatm: atom number 10 is reached starting at atom
10 20 13 3 20 10 3 13
symatm: atom number 11 is reached starting at atom
11 1 12 2 1 11 2 12
symatm: atom number 12 is reached starting at atom
12 2 11 1 2 12 1 11
symatm: atom number 13 is reached starting at atom
13 3 10 20 3 13 20 10
symatm: atom number 14 is reached starting at atom
14 4 9 19 4 14 19 9
symatm: atom number 15 is reached starting at atom
15 5 8 18 5 15 18 8
symatm: atom number 16 is reached starting at atom
16 6 7 17 6 16 17 7
symatm: atom number 17 is reached starting at atom
17 7 6 16 7 17 16 6
symatm: atom number 18 is reached starting at atom
18 8 5 15 8 18 15 5
symatm: atom number 19 is reached starting at atom
19 9 4 14 9 19 14 4
symatm: atom number 20 is reached starting at atom
20 10 3 13 10 20 13 3
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
ioarr: reading density data
ioarr: file name is test_000833_1o_DS1_DEN

================================================================================

- hdr_check: checking restart file header for consistency -


current calculation restart file
------------------- ------------

calculation expects a density | input file contains a density
ABINIT code version 4.6.5 | ABINIT code version 4.6.5
date 20061117 bantot 832 natom 20 | date 20061116 bantot 416 natom
20
nkpt 16 nsym 8 ngfft180,180, 30 | nkpt 8 nsym 8 ngfft180,180, 30
ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff 45.0000000
usepaw 0 | usepaw 0
rprimd: | rprimd:
28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
symafm: | symafm:
1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-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
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
typat: | 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
so_typat: | so_typat:
1 | 1
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
znucl: | znucl:
6.00 | 6.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 1 pspxc 2 | pspso 1 pspxc 2
pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6 zion
4.0
xred: | xred:
-0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
ioarr: data read from disk file test_000833_1o_DS1_DEN

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286

ewald : nr and ng are 6 and 30
rhohxc_coll : enter with option, nspden 1 1
vtorho : nnsclo_now=***, note that nnsclo,dbl_nnsclo,istep= 0 0 1
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
-P-0000 leave_test : synchronization done...
================================================================================

----iterations are completed or convergence reached----

outwf : write wavefunction to file test_000833_1o_DS2_WFQ
-P-0000 leave_test : synchronization done...

gstate : exiting
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 3
==================================================================
-P-0000
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.

mkfilename : getwfq/=0, take file _WFQ from output of DATASET 2.


iofn2 : deduce lmnmax = 4, lnmax = 2,
lmnmaxso= 4, lnmaxso= 2.
Unit cell volume ucvol= 3.7188840E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.

getcut: wavevector= 0.0000 0.0000 0.0083 ngfft= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wavefunction | input file contains a
wavefunction
-P-0000 ABINIT code version 4.6.5 | ABINIT code version 4.6.5
-P-0000 date 20061117 bantot 832 natom 20 | date 20061116 bantot 416
natom 20
-P-0000 nkpt 16 nsym 8 ngfft180,180, 30 | nkpt 8 nsym 8
ngfft180,180, 30
-P-0000 ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff
45.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 rprimd: | rprimd:
-P-0000 28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
-P-0000 0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
-P-0000 0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 input nkpt= 16 not equal disk file nkpt= 8
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 -1 | 1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 1 | -1 0 0 0 1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 so_typat: | so_typat:
-P-0000 1 | 1
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 6.00 | 6.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 1 pspxc 2 | pspso 1 pspxc 2
-P-0000 pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
-P-0000 0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
-P-0000 0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
-P-0000 0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
-P-0000 0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
-P-0000 0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
-P-0000 0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
-P-0000 0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
-P-0000 0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
-P-0000 0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
-P-0000 0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-P-0000 -0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-P-0000 -0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-P-0000 -0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-P-0000 -0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-P-0000 -0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-P-0000 -0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-P-0000 -0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-P-0000 -0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-P-0000 -0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the number, position, or weight of k-points
-P-0000 * the format of wavefunctions (istwfk)
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 53374 nband= 52 for k pt number=
1
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53514 nband= 52 for k pt number=
2
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53622 nband= 52 for k pt number=
3
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53626 nband= 52 for k pt number=
4
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53710 nband= 52 for k pt number=
5
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53714 nband= 52 for k pt number=
6
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53762 nband= 52 for k pt number=
7
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53734 nband= 52 for k pt number=
8
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
newkpt : in paral mode, only node 0 describes in the main output file the
copying of wfs.
-P-0000 - newkpt: read input wf with ikpt,npw= 1 53374, make ikpt,npw=
1 53374
-P-0000 - newkpt: read input wf with ikpt,npw= 2 53514, make ikpt,npw=
2 53514
-P-0000 - newkpt: read input wf with ikpt,npw= 3 53622, make ikpt,npw=
3 53622
-P-0000 - newkpt: read input wf with ikpt,npw= 4 53626, make ikpt,npw=
4 53626
-P-0000 - newkpt: read input wf with ikpt,npw= 5 53710, make ikpt,npw=
5 53710
-P-0000 - newkpt: read input wf with ikpt,npw= 6 53714, make ikpt,npw=
6 53714
-P-0000 - newkpt: read input wf with ikpt,npw= 7 53762, make ikpt,npw=
7 53762
-P-0000 - newkpt: read input wf with ikpt,npw= 8 53734, make ikpt,npw=
8 53734
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE


respfn : eigen0 array
symatm: atom number 1 is reached starting at atom
1 11 2 12 11 1 12 2
symatm: atom number 2 is reached starting at atom
2 12 1 11 12 2 11 1
symatm: atom number 3 is reached starting at atom
3 13 20 10 13 3 10 20
symatm: atom number 4 is reached starting at atom
4 14 19 9 14 4 9 19
symatm: atom number 5 is reached starting at atom
5 15 18 8 15 5 8 18
symatm: atom number 6 is reached starting at atom
6 16 17 7 16 6 7 17
symatm: atom number 7 is reached starting at atom
7 17 16 6 17 7 6 16
symatm: atom number 8 is reached starting at atom
8 18 15 5 18 8 5 15
symatm: atom number 9 is reached starting at atom
9 19 14 4 19 9 4 14
symatm: atom number 10 is reached starting at atom
10 20 13 3 20 10 3 13
symatm: atom number 11 is reached starting at atom
11 1 12 2 1 11 2 12
symatm: atom number 12 is reached starting at atom
12 2 11 1 2 12 1 11
symatm: atom number 13 is reached starting at atom
13 3 10 20 3 13 20 10
symatm: atom number 14 is reached starting at atom
14 4 9 19 4 14 19 9
symatm: atom number 15 is reached starting at atom
15 5 8 18 5 15 18 8
symatm: atom number 16 is reached starting at atom
16 6 7 17 6 16 17 7
symatm: atom number 17 is reached starting at atom
17 7 6 16 7 17 16 6
symatm: atom number 18 is reached starting at atom
18 8 5 15 8 18 15 5
symatm: atom number 19 is reached starting at atom
19 9 4 14 9 19 14 4
symatm: atom number 20 is reached starting at atom
20 10 3 13 10 20 13 3
newocc : new Fermi energy is -0.089478 , with nelect= 80.000000
Number of bissection calls = 47
newocc : computed new occ. numbers for occopt= 3 , spin-unpolarized case.
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.878 0.141 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.912 0.067 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 1.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
-P-0000 leave_test : synchronization done...
mkrho: loop on k-points and spins done in parallel

,Min el dens= 2.2865E-10 el/bohr^3 at reduced coord. 0.4833 0.4944 0.2333
,Max el dens= 3.3614E-01 el/bohr^3 at reduced coord. 0.7722 0.0111 0.9000

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 180 180 30
ecut(hartree)= 45.000 => boxcut(ratio)= 2.10286
rhohxc_coll : enter with option, nspden 2 1
-P-0000 leave_test : synchronization done...

==> initialize data related to q vector <==

symq3 : found symmetry 1 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q

================================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 28.3458919 0.0000000 0.0000000 G(1)= 0.0352785 0.0000000
0.0000000
R(2)= 0.0000000 28.3458919 0.0000000 G(2)= 0.0000000 0.0352785
0.0000000
R(3)= 0.0000000 0.0000000 4.6284160 G(3)= 0.0000000 0.0000000
0.2160566
Unit cell volume ucvol= 3.7188840E+03 bohr^3
Unit cell volume ucvol= 3.7188840E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.008333
Perturbation : displacement of atom 2 along direction 1
loper3 2 nkpt 16
insy3 : only one element in the set of symmetries for this perturbation :
1 0 0 0 1 0 0 0 1
symatm: atom number 1 is reached starting at atom
1
symatm: atom number 2 is reached starting at atom
2
symatm: atom number 3 is reached starting at atom
3
symatm: atom number 4 is reached starting at atom
4
symatm: atom number 5 is reached starting at atom
5
symatm: atom number 6 is reached starting at atom
6
symatm: atom number 7 is reached starting at atom
7
symatm: atom number 8 is reached starting at atom
8
symatm: atom number 9 is reached starting at atom
9
symatm: atom number 10 is reached starting at atom
10
symatm: atom number 11 is reached starting at atom
11
symatm: atom number 12 is reached starting at atom
12
symatm: atom number 13 is reached starting at atom
13
symatm: atom number 14 is reached starting at atom
14
symatm: atom number 15 is reached starting at atom
15
symatm: atom number 16 is reached starting at atom
16
symatm: atom number 17 is reached starting at atom
17
symatm: atom number 18 is reached starting at atom
18
symatm: atom number 19 is reached starting at atom
19
symatm: atom number 20 is reached starting at atom
20
loper3 1 nkpt 16
symkpt : not enough symmetry to change the number of k points.
getmpw: optimal value of mpw= 53762
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wavefunction | input file contains a
wavefunction
-P-0000 ABINIT code version 4.6.5 | ABINIT code version 4.6.5
-P-0000 date 20061117 bantot 832 natom 20 | date 20061116 bantot 416
natom 20
-P-0000 nkpt 16 nsym 8 ngfft180,180, 30 | nkpt 8 nsym 8
ngfft180,180, 30
-P-0000 ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff
45.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 rprimd: | rprimd:
-P-0000 28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
-P-0000 0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
-P-0000 0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 input nkpt= 16 not equal disk file nkpt= 8
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 -1 | 1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 1 | -1 0 0 0 1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 so_typat: | so_typat:
-P-0000 1 | 1
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 6.00 | 6.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 1 pspxc 2 | pspso 1 pspxc 2
-P-0000 pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
-P-0000 0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
-P-0000 0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
-P-0000 0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
-P-0000 0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
-P-0000 0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
-P-0000 0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
-P-0000 0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
-P-0000 0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
-P-0000 0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
-P-0000 0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-P-0000 -0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-P-0000 -0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-P-0000 -0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-P-0000 -0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-P-0000 -0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-P-0000 -0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-P-0000 -0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-P-0000 -0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-P-0000 -0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the number, position, or weight of k-points
-P-0000 * the format of wavefunctions (istwfk)
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 53374 nband= 52 for k pt number=
1
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53514 nband= 52 for k pt number=
2
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53622 nband= 52 for k pt number=
3
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53626 nband= 52 for k pt number=
4
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53710 nband= 52 for k pt number=
5
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53714 nband= 52 for k pt number=
6
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53762 nband= 52 for k pt number=
7
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 initwf : disk file gives npw= 53734 nband= 52 for k pt number=
8
-P-0000 initwf : 52 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
newkpt : in paral mode, only node 0 describes in the main output file the
copying of wfs.
-P-0000 - newkpt: read input wf with ikpt,npw= 1 53374, make ikpt,npw=
1 53374
-P-0000 - newkpt: read input wf with ikpt,npw= 2 53514, make ikpt,npw=
2 53514
-P-0000 - newkpt: read input wf with ikpt,npw= 3 53622, make ikpt,npw=
3 53622
-P-0000 - newkpt: read input wf with ikpt,npw= 4 53626, make ikpt,npw=
4 53626
-P-0000 - newkpt: read input wf with ikpt,npw= 5 53710, make ikpt,npw=
5 53710
-P-0000 - newkpt: read input wf with ikpt,npw= 6 53714, make ikpt,npw=
6 53714
-P-0000 - newkpt: read input wf with ikpt,npw= 7 53762, make ikpt,npw=
7 53762
-P-0000 - newkpt: read input wf with ikpt,npw= 8 53734, make ikpt,npw=
8 53734
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE

getmpw: optimal value of mpw= 53766
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
-P-0000
-P-0000
================================================================================
-P-0000
-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wavefunction | input file contains a
wavefunction
-P-0000 ABINIT code version 4.6.5 | ABINIT code version 4.6.5
-P-0000 date 20061117 bantot 832 natom 20 | date 20061117 bantot 832
natom 20
-P-0000 nkpt 16 nsym 8 ngfft180,180, 30 | nkpt 16 nsym 8
ngfft180,180, 30
-P-0000 ntypat 1 ecut_eff 45.0000000 | ntypat 1 ecut_eff
45.0000000
-P-0000 usepaw 0 | usepaw 0
-P-0000 rprimd: | rprimd:
-P-0000 28.3458919 0.0000000 0.0000000 | 28.3458919 0.0000000
0.0000000
-P-0000 0.0000000 28.3458919 0.0000000 | 0.0000000 28.3458919
0.0000000
-P-0000 0.0000000 0.0000000 4.6284160 | 0.0000000 0.0000000
4.6284160
-P-0000 nband: | nband:
-P-0000 52 52 52 52 52 52 52 52 52 | 52 52 52 52 52 52
52 52 52
-P-0000 52 52 52 52 52 52 52 | 52 52 52 52 52 52
52
-P-0000 symafm: | symafm:
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 symrel: | symrel:
-P-0000 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 -1 | -1 0 0 0 1 0 0 0 -1
-P-0000 1 0 0 0 -1 0 0 0 1 | 1 0 0 0 -1 0 0 0 1
-P-0000 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1
-P-0000 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0
-STOP 1
STOP 1
1
-P-0000 1 0 0 0 -1 0 0 0 -1 | 1 0 0 0 -1 0 0 0 -1
-P-0000 -1 0 0 0 1 0 0 0 1 | -1 0 0 0 1 0 0 0 1
-P-0000 typat: | typat:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
-P-0000 so_typat: | so_typat:
-P-0000 1 | 1
-P-0000 istwfk: | istwfk:
-P-0000 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1
1 1 1 1
-P-0000 1 1 1 1 | 1 1 1 1
-P-0000 kpt: | kpt:
-P-0000 0.0000000 0.0000000 0.0395833 | 0.0000000 0.0000000
-0.4520833
-P-0000 0.0000000 0.0000000 0.1020833 | 0.0000000 0.0000000
-0.3895833
-P-0000 0.0000000 0.0000000 0.1645833 | 0.0000000 0.0000000
-0.3270833
-P-0000 0.0000000 0.0000000 0.2270833 | 0.0000000 0.0000000
-0.2645833
-P-0000 0.0000000 0.0000000 0.2895833 | 0.0000000 0.0000000
-0.2020833
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 1, input kpt= 0.0000000E+00 0.0000000E+00
3.9583333E-02
-P-0000 not equal disk file kpt= 0.0000000E+00 0.0000000E+00
-4.5208333E-01
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 2, input kpt= 0.0000000E+00 0.0000000E+00
1.0208333E-01
-P-0000 not equal disk file kpt= 0.0000000E+00 0.0000000E+00
-3.8958333E-01
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 3, input kpt= 0.0000000E+00 0.0000000E+00
1.6458333E-01
-P-0000 not equal disk file kpt= 0.0000000E+00 0.0000000E+00
-3.2708333E-01
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 4, input kpt= 0.0000000E+00 0.0000000E+00
2.2708333E-01
-P-0000 not equal disk file kpt= 0.0000000E+00 0.0000000E+00
-2.6458333E-01
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 k pt num 5, input kpt= 0.0000000E+00 0.0000000E+00
2.8958333E-01
-P-0000 not equal disk file kpt= 0.0000000E+00 0.0000000E+00
-2.0208333E-01
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 The number of warning messages is sufficient ... stop writing them.
-P-0000
-P-0000 occ: | occ:
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
-P-0000 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 0.0 0.0
0.0 0.0 0.0
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 41, input occ= 4.4502239E-05 disk occ= 2.3386227E-04
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 42, input occ= 1.7992873E-09 disk occ= 2.3375867E-04
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 43, input occ= 1.7059932E-09 disk occ= 1.3440057E-05
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 44, input occ= 5.7392780E-10 disk occ= 1.3434449E-05
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 band,k 45, input occ= 0.0000000E+00 disk occ= 3.5269616E-06
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 The number of warning messages is sufficient ... stop writing them.
-P-0000
-P-0000 tnons: | tnons:
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
-P-0000 znucl: | znucl:
-P-0000 6.00 | 6.00
-P-0000 pseudopotential atom type 1: | pseudopotential atom type
1:
-P-0000 pspso 1 pspxc 2 | pspso 1 pspxc 2
-P-0000 pspdat 60906 pspcod 6 zion 4.0 | pspdat 60906 pspcod 6
zion 4.0
-P-0000 xred: | xred:
-P-0000 -0.0472896 -0.2226474 0.2500000 | -0.0472896 -0.2226474
0.2500000
-P-0000 0.0472896 -0.2226474 0.2500000 | 0.0472896 -0.2226474
0.2500000
-P-0000 0.0926098 -0.2079213 -0.2500000 | 0.0926098 -0.2079213
-0.2500000
-P-0000 0.1691245 -0.1523278 -0.2500000 | 0.1691245 -0.1523278
-0.2500000
-P-0000 0.1971337 -0.1137759 0.2500000 | 0.1971337 -0.1137759
0.2500000
-P-0000 0.2263600 -0.0238261 0.2500000 | 0.2263600 -0.0238261
0.2500000
-P-0000 0.2263600 0.0238261 -0.2500000 | 0.2263600 0.0238261
-0.2500000
-P-0000 0.1971337 0.1137759 -0.2500000 | 0.1971337 0.1137759
-0.2500000
-P-0000 0.1691245 0.1523278 0.2500000 | 0.1691245 0.1523278
0.2500000
-P-0000 0.0926098 0.2079213 0.2500000 | 0.0926098 0.2079213
0.2500000
-P-0000 0.0472896 0.2226474 -0.2500000 | 0.0472896 0.2226474
-0.2500000
-P-0000 -0.0472896 0.2226474 -0.2500000 | -0.0472896 0.2226474
-0.2500000
-P-0000 -0.0926098 0.2079213 0.2500000 | -0.0926098 0.2079213
0.2500000
-P-0000 -0.1691245 0.1523278 0.2500000 | -0.1691245 0.1523278
0.2500000
-P-0000 -0.1971337 0.1137759 -0.2500000 | -0.1971337 0.1137759
-0.2500000
-P-0000 -0.2263600 0.0238261 -0.2500000 | -0.2263600 0.0238261
-0.2500000
-P-0000 -0.2263600 -0.0238261 0.2500000 | -0.2263600 -0.0238261
0.2500000
-P-0000 -0.1971337 -0.1137759 0.2500000 | -0.1971337 -0.1137759
0.2500000
-P-0000 -0.1691245 -0.1523278 -0.2500000 | -0.1691245 -0.1523278
-0.2500000
-P-0000 -0.0926098 -0.2079213 -0.2500000 | -0.0926098 -0.2079213
-0.2500000
-P-0000
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the number, position, or weight of k-points
-P-0000
================================================================================
-P-0000
-P-0000 inwffil: ERROR
-P-0000 The file test_000833_1o_DS2_WFQ cannot be used to start the
-P-0000 present calculation. It was asked that the wavefunctions be
accurate, but
-P-0000 at least one of the k points could not be generated from a
symmetrical one.
-P-0000 dksqmax= 3.241699E-06
-P-0000 Action: check your wf file and k point input variables.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...

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