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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t50-t51-t52-t53-t54/t50.abi
- output file -> t50.abo
- root for input files -> t50i
- root for output files -> t50o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 8
mpw = 166 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 2.987 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.164 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 64
mpw = 328 nfft = 8000 nkpt = 64
================================================================================
P This job should need less than 4.725 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.565 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 8
mpw = 166 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 2.010 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.164 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 20 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 332
nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 3.251 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.326 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 8
mpw = 332 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 2.209 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.326 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 6 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 20 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 332
nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 3.691 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.326 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 7 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 8
mpw = 332 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 2.209 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.326 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.7034680500E+00 6.7034680500E+00 6.7034680500E+00 Bohr
amu 1.20110000E+01
diemac 6.00000000E+00
ecut 2.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
elph2_imagden 3.67493254E-03 Hartree
enunit 2
- fftalg 512
getden1 0
getden2 -1
getden3 1
getden4 0
getden5 1
getden6 0
getden7 1
getwfk1 0
getwfk2 -1
getwfk3 0
getwfk4 1
getwfk5 0
getwfk6 1
getwfk7 0
getwfkfine1 0
getwfkfine2 0
getwfkfine3 0
getwfkfine4 2
getwfkfine5 0
getwfkfine6 2
getwfkfine7 0
getwfq1 0
getwfq2 0
getwfq3 0
getwfq4 3
getwfq5 0
getwfq6 5
getwfq7 0
ieig2rf1 0
ieig2rf2 0
ieig2rf3 0
ieig2rf4 1
ieig2rf5 0
ieig2rf6 1
ieig2rf7 0
iscf1 7
iscf2 -2
iscf3 -2
iscf4 7
iscf5 -2
iscf6 7
iscf7 -2
istwfk1 2 3 6 7 4 5 8 9
istwfk2 2 0 3 0 0 0 0 0 6 0
7 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 5 0 0 0 0 0
8 0 9 0 0 0 0 0 0 0
istwfk3 2 3 6 7 4 5 8 9
istwfk4 1 1 1 1 1 1 1 1
istwfk5 3 0 7 0 5 0 9 0
istwfk6 1 1 1 1 1 1 1 1
istwfk7 7 0 0 0 9 0 0 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2 3 4 5 6 7
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt 3
kptrlatt1 2 0 0 0 2 0 0 0 2
kptrlatt2 4 0 0 0 4 0 0 0 4
kptrlatt3 2 0 0 0 2 0 0 0 2
kptrlatt4 2 0 0 0 2 0 0 0 2
kptrlatt5 2 0 0 0 2 0 0 0 2
kptrlatt6 2 0 0 0 2 0 0 0 2
kptrlatt7 2 0 0 0 2 0 0 0 2
kptrlen1 9.48013543E+00
kptrlen2 1.89602709E+01
kptrlen3 9.48013543E+00
kptrlen4 9.48013543E+00
kptrlen5 9.48013543E+00
kptrlen6 9.48013543E+00
kptrlen7 9.48013543E+00
P mkmem1 8
P mkmem2 64
P mkmem3 8
P mkmem4 8
P mkmem5 8
P mkmem6 8
P mkmem7 8
P mkqmem1 8
P mkqmem2 64
P mkqmem3 8
P mkqmem4 8
P mkqmem5 8
P mkqmem6 8
P mkqmem7 8
P mk1mem1 8
P mk1mem2 64
P mk1mem3 8
P mk1mem4 8
P mk1mem5 8
P mk1mem6 8
P mk1mem7 8
natom 2
nband1 8
nband2 8
nband3 8
nband4 8
nband5 8
nband6 8
nband7 8
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 0
nbdbuf5 2
nbdbuf6 0
nbdbuf7 2
ndtset 7
ngfft 20 20 20
nkpt1 8
nkpt2 64
nkpt3 8
nkpt4 8
nkpt5 8
nkpt6 8
nkpt7 8
nqpt1 0
nqpt2 0
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nqpt7 1
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 0
optdriver6 1
optdriver7 0
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 0
prtpot6 1
prtpot7 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt7 5.00000000E-01 5.00000000E-01 0.00000000E+00
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 1
rfphon5 0
rfphon6 1
rfphon7 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
smdelta1 0
smdelta2 0
smdelta3 0
smdelta4 1
smdelta5 0
smdelta6 1
smdelta7 0
spgroup 1
tolwfr 1.00000000E-16
typat 1 1
wtk1 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk4 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk5 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk6 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk7 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.8683062764E-01 8.8683062764E-01 8.8683062764E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6758670125E+00 1.6758670125E+00 1.6758670125E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 166, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
Unit cell volume ucvol= 7.5307571E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.09587
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
1.48144565E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 329.625 329.613
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.931339230891 -1.193E+01 6.565E-02 3.259E+01
ETOT 2 -11.946921156689 -1.558E-02 4.977E-06 1.220E-01
ETOT 3 -11.946961928799 -4.077E-05 2.470E-06 7.149E-03
ETOT 4 -11.946960001346 1.927E-06 6.365E-07 7.199E-03
ETOT 5 -11.946966449717 -6.448E-06 2.031E-07 8.466E-06
ETOT 6 -11.946966456571 -6.854E-09 3.560E-10 2.569E-08
ETOT 7 -11.946966456584 -1.370E-11 2.122E-12 2.649E-10
ETOT 8 -11.946966456585 -1.315E-13 3.777E-14 1.006E-12
ETOT 9 -11.946966456585 -1.243E-14 5.546E-16 3.619E-15
ETOT 10 -11.946966456585 -2.309E-14 9.480E-17 5.366E-17
At SCF step 10 max residual= 9.48E-17 < tolwfr= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.04815928E-03 sigma(3 2)= -8.89743918E-11
sigma(2 2)= -2.04815926E-03 sigma(3 1)= -1.08806272E-10
sigma(3 3)= -2.04815926E-03 sigma(2 1)= -3.21096825E-11
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3517340, 3.3517340, ]
- [ 3.3517340, 0.0000000, 3.3517340, ]
- [ 3.3517340, 3.3517340, 0.0000000, ]
lattice_lengths: [ 4.74007, 4.74007, 4.74007, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5307571E+01
convergence: {deltae: -2.309E-14, res2: 5.366E-17, residm: 9.480E-17, diffor: null, }
etotal : -1.19469665E+01
entropy : 0.00000000E+00
fermie : 4.83268610E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.04815928E-03, -3.21096825E-11, -1.08806272E-10, ]
- [ -3.21096825E-11, -2.04815926E-03, -8.89743918E-11, ]
- [ -1.08806272E-10, -8.89743918E-11, -2.04815926E-03, ]
pressure_GPa: 6.0259E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -6.62101883E-09, -9.19272178E-09, -4.14246876E-11, ]
- [ 6.62101883E-09, 9.19272178E-09, 4.14246876E-11, ]
force_length_stats: {min: 1.13289779E-08, max: 1.13289779E-08, mean: 1.13289779E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.80536232
2 2.00000 4.80536232
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.516E-18; max= 94.800E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 3.9931E-08; max dE/dt= 4.4892E-08; dE/dt below (all hartree)
1 0.000000036226 0.000000001741 0.000000044892
2 -0.000000025675 -0.000000042921 -0.000000061114
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88683062764281 0.88683062764281 0.88683062764281
cartesian forces (hartree/bohr) at end:
1 -0.00000000662102 -0.00000000919272 -0.00000000004142
2 0.00000000662102 0.00000000919272 0.00000000004142
frms,max,avg= 6.5407884E-09 9.1927218E-09 5.068E-09 -2.649E-09 1.075E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000034046645 -0.00000047270872 -0.00000000213014
2 0.00000034046645 0.00000047270872 0.00000000213014
frms,max,avg= 3.3634084E-07 4.7270872E-07 2.606E-07 -1.362E-07 5.526E-08 e/A
length scales= 6.703468050000 6.703468050000 6.703468050000 bohr
= 3.547322510571 3.547322510571 3.547322510571 angstroms
prteigrs : about to open file t50o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.48327 Average Vxc (hartree)= -0.50315
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31631 0.48327 0.48327 0.48327 0.68622 0.68622 0.68622 0.99279
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 13.15041 Average Vxc (eV)= -13.69139
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.60718 13.15041 13.15041 13.15041 18.67296 18.67296 18.67296 27.01512
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.88377027370465E+00
hartree : 1.04110235276181E+00
xc : -4.38439588741031E+00
Ewald energy : -1.28573401205767E+01
psp_core : 1.96719350701201E-01
local_psp : -5.96556925879735E+00
non_local_psp : 1.13874683303213E+00
total_energy : -1.19469664565846E+01
total_energy_eV : -3.25093490212667E+02
band_energy : 1.30871434564015E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.04815928E-03 sigma(3 2)= -8.89743918E-11
sigma(2 2)= -2.04815926E-03 sigma(3 1)= -1.08806272E-10
sigma(3 3)= -2.04815926E-03 sigma(2 1)= -3.21096825E-11
-Cartesian components of stress tensor (GPa) [Pressure= 6.0259E+01 GPa]
- sigma(1 1)= -6.02589162E+01 sigma(3 2)= -2.61771654E-06
- sigma(2 2)= -6.02589157E+01 sigma(3 1)= -3.20119050E-06
- sigma(3 3)= -6.02589157E+01 sigma(2 1)= -9.44699316E-07
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 328, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
Unit cell volume ucvol= 7.5307571E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.09587
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t50o_DS1_WFK
================================================================================
prteigrs : about to open file t50o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
2.12E-17 7.74E-17 5.87E-17 1.51E-17 9.27E-18 1.89E-17 7.57E-17 2.36E-17
-3.1631E-01 4.8327E-01 4.8327E-01 4.8327E-01 6.8622E-01 6.8622E-01
6.8622E-01 9.9279E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3517340, 3.3517340, ]
- [ 3.3517340, 0.0000000, 3.3517340, ]
- [ 3.3517340, 3.3517340, 0.0000000, ]
lattice_lengths: [ 4.74007, 4.74007, 4.74007, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5307571E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.953E-17, diffor: 0.000E+00, }
etotal : -1.19469665E+01
entropy : 0.00000000E+00
fermie : 4.83268610E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.80536232
2 2.00000 4.80536232
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.874E-18; max= 99.532E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88683062764281 0.88683062764281 0.88683062764281
length scales= 6.703468050000 6.703468050000 6.703468050000 bohr
= 3.547322510571 3.547322510571 3.547322510571 angstroms
prteigrs : about to open file t50o_DS2_EIG
Eigenvalues (hartree) for nkpt= 64 k points:
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31631 0.48327 0.48327 0.48327 0.68622 0.68622 0.68622 0.99279
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 64 k points:
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.60718 13.15041 13.15041 13.15041 18.67296 18.67296 18.67296 27.01512
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 166, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
Unit cell volume ucvol= 7.5307571E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.09587
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t50o_DS3_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.31E-17 3.85E-17 2.66E-17 3.00E-17 4.87E-18 8.74E-17 4.05E-17 6.33E-17
-3.1631E-01 4.8327E-01 4.8327E-01 4.8327E-01 6.8622E-01 6.8622E-01
6.8622E-01 9.9279E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3517340, 3.3517340, ]
- [ 3.3517340, 0.0000000, 3.3517340, ]
- [ 3.3517340, 3.3517340, 0.0000000, ]
lattice_lengths: [ 4.74007, 4.74007, 4.74007, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5307571E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.592E-17, diffor: 0.000E+00, }
etotal : -1.19469665E+01
entropy : 0.00000000E+00
fermie : 4.83268610E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.80536232
2 2.00000 4.80536232
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.410E-18; max= 95.920E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88683062764281 0.88683062764281 0.88683062764281
length scales= 6.703468050000 6.703468050000 6.703468050000 bohr
= 3.547322510571 3.547322510571 3.547322510571 angstroms
prteigrs : about to open file t50o_DS3_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31631 0.48327 0.48327 0.48327 0.68622 0.68622 0.68622 0.99279
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.60718 13.15041 13.15041 13.15041 18.67296 18.67296 18.67296 27.01512
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 3.
mkfilename : getwfkfine/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
Unit cell volume ucvol= 7.5307571E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.09587
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 23.417029621975 -2.429E+02 1.592E+00 1.094E+04
ETOT 2 13.931615181935 -9.485E+00 1.509E-01 2.643E+02
ETOT 3 13.618144263172 -3.135E-01 4.189E-03 1.929E+00
ETOT 4 13.616141525829 -2.003E-03 2.454E-05 2.977E-02
ETOT 5 13.616148620469 7.095E-06 3.190E-07 2.627E-02
ETOT 6 13.616101513491 -4.711E-05 1.960E-08 2.034E-05
ETOT 7 13.616101484700 -2.879E-08 1.103E-09 1.068E-08
ETOT 8 13.616101484696 -3.979E-12 1.633E-12 6.214E-11
ETOT 9 13.616101484697 7.674E-13 6.529E-14 6.007E-13
ETOT 10 13.616101484696 -1.052E-12 2.577E-16 3.997E-15
ETOT 11 13.616101484696 3.695E-13 9.915E-17 4.826E-17
At SCF step 11 max residual= 9.91E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.726E-18; max= 99.147E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.26888681E+02 eigvalue= -1.90378023E+01 local= -1.67058750E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.75225017E+02 Hartree= 2.62601963E+01 xc= -9.09588987E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.24070085E+01 enl0= 8.23401703E+01 enl1= -3.30182211E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.52703614E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955891E+01 fr.nonlo= 1.81941247E+02 Ewald= 1.99958120E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820546E+00
Resulting in :
2DEtotal= 0.1361610148E+02 Ha. Also 2DEtotal= 0.370512964177E+03 eV
(2DErelax= -2.5270361416E+02 Ha. 2DEnonrelax= 2.6631971565E+02 Ha)
( non-var. 2DEtotal : 1.3616101488E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 23.424273088495 -2.429E+02 6.762E-01 1.095E+04
ETOT 2 13.932302459154 -9.492E+00 1.470E-01 2.649E+02
ETOT 3 13.618144318544 -3.142E-01 4.293E-03 1.924E+00
ETOT 4 13.616143436529 -2.001E-03 3.433E-05 2.719E-02
ETOT 5 13.616149724110 6.288E-06 3.377E-07 2.324E-02
ETOT 6 13.616108053356 -4.167E-05 1.801E-08 2.272E-05
ETOT 7 13.616108020296 -3.306E-08 8.825E-10 1.072E-08
ETOT 8 13.616108020292 -3.922E-12 1.664E-12 5.770E-11
ETOT 9 13.616108020293 3.126E-13 6.441E-14 1.601E-13
ETOT 10 13.616108020292 -8.811E-13 2.702E-16 1.603E-15
ETOT 11 13.616108020291 -4.832E-13 9.451E-17 3.259E-17
At SCF step 11 max residual= 9.45E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.421E-18; max= 94.507E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.26888685E+02 eigvalue= -1.90378034E+01 local= -1.67058740E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.75224993E+02 Hartree= 2.62601895E+01 xc= -9.09588756E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.24069963E+01 enl0= 8.23401676E+01 enl1= -3.30182222E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.52703607E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955892E+01 fr.nonlo= 1.81941247E+02 Ewald= 1.99958120E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820547E+00
Resulting in :
2DEtotal= 0.1361610802E+02 Ha. Also 2DEtotal= 0.370513142019E+03 eV
(2DErelax= -2.5270360739E+02 Ha. 2DEnonrelax= 2.6631971541E+02 Ha)
( non-var. 2DEtotal : 1.3616108019E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 23.427748132504 -2.429E+02 7.932E-01 1.095E+04
ETOT 2 13.932565889478 -9.495E+00 1.414E-01 2.651E+02
ETOT 3 13.618116766893 -3.144E-01 4.440E-03 1.908E+00
ETOT 4 13.616115849972 -2.001E-03 2.012E-05 1.231E-02
ETOT 5 13.616110705779 -5.144E-06 2.365E-07 2.032E-03
ETOT 6 13.616107364905 -3.341E-06 3.985E-09 1.607E-04
ETOT 7 13.616107081502 -2.834E-07 2.836E-10 1.169E-08
ETOT 8 13.616107081495 -6.622E-12 1.928E-11 4.941E-11
ETOT 9 13.616107081496 5.684E-13 1.229E-13 1.172E-13
ETOT 10 13.616107081495 -1.052E-12 7.916E-15 1.406E-15
ETOT 11 13.616107081495 5.969E-13 9.659E-17 3.309E-17
At SCF step 11 max residual= 9.66E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.385E-18; max= 96.586E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.26888676E+02 eigvalue= -1.90378031E+01 local= -1.67058743E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.75224996E+02 Hartree= 2.62601909E+01 xc= -9.09588804E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.24070012E+01 enl0= 8.23401736E+01 enl1= -3.30182220E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.52703608E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955892E+01 fr.nonlo= 1.81941247E+02 Ewald= 1.99958120E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820548E+00
Resulting in :
2DEtotal= 0.1361610708E+02 Ha. Also 2DEtotal= 0.370513116473E+03 eV
(2DErelax= -2.5270360811E+02 Ha. 2DEnonrelax= 2.6631971520E+02 Ha)
( non-var. 2DEtotal : 1.3616107085E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 23.417035097691 -2.429E+02 1.592E+00 1.094E+04
ETOT 2 13.931631472188 -9.485E+00 1.509E-01 2.643E+02
ETOT 3 13.618158335109 -3.135E-01 4.189E-03 1.935E+00
ETOT 4 13.616156564744 -2.002E-03 2.464E-05 3.554E-02
ETOT 5 13.616164225796 7.661E-06 3.682E-07 3.237E-02
ETOT 6 13.616106184386 -5.804E-05 2.064E-08 1.688E-05
ETOT 7 13.616106161861 -2.252E-08 1.222E-09 1.063E-08
ETOT 8 13.616106161858 -3.070E-12 2.065E-12 6.242E-11
ETOT 9 13.616106161857 -1.421E-12 6.408E-14 6.224E-13
ETOT 10 13.616106161857 -2.558E-13 3.180E-16 3.985E-15
ETOT 11 13.616106161858 1.535E-12 9.461E-17 5.611E-17
At SCF step 11 max residual= 9.46E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.933E-18; max= 94.609E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.26888671E+02 eigvalue= -1.90378025E+01 local= -1.67058752E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.75225001E+02 Hartree= 2.62601907E+01 xc= -9.09588776E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.24069984E+01 enl0= 8.23401911E+01 enl1= -3.30182217E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.52703609E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955890E+01 fr.nonlo= 1.81941247E+02 Ewald= 1.99958120E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820547E+00
Resulting in :
2DEtotal= 0.1361610616E+02 Ha. Also 2DEtotal= 0.370513091449E+03 eV
(2DErelax= -2.5270360896E+02 Ha. 2DEnonrelax= 2.6631971512E+02 Ha)
( non-var. 2DEtotal : 1.3616106165E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 23.424257904191 -2.429E+02 6.762E-01 1.095E+04
ETOT 2 13.932307098521 -9.492E+00 1.470E-01 2.649E+02
ETOT 3 13.618145651782 -3.142E-01 4.294E-03 1.928E+00
ETOT 4 13.616145296730 -2.000E-03 3.428E-05 3.125E-02
ETOT 5 13.616152592415 7.296E-06 3.678E-07 2.787E-02
ETOT 6 13.616102620397 -4.997E-05 2.015E-08 1.929E-05
ETOT 7 13.616102593542 -2.685E-08 9.571E-10 1.067E-08
ETOT 8 13.616102593537 -4.547E-12 1.628E-12 5.703E-11
ETOT 9 13.616102593538 5.116E-13 5.531E-14 9.370E-14
ETOT 10 13.616102593539 6.821E-13 2.823E-16 1.162E-15
ETOT 11 13.616102593540 9.379E-13 9.959E-17 1.768E-17
At SCF step 11 max residual= 9.96E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.070E-18; max= 99.589E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.26888673E+02 eigvalue= -1.90378027E+01 local= -1.67058746E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.75224986E+02 Hartree= 2.62601923E+01 xc= -9.09588863E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.24070075E+01 enl0= 8.23401767E+01 enl1= -3.30182240E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.52703613E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955891E+01 fr.nonlo= 1.81941247E+02 Ewald= 1.99958120E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820547E+00
Resulting in :
2DEtotal= 0.1361610259E+02 Ha. Also 2DEtotal= 0.370512994350E+03 eV
(2DErelax= -2.5270361272E+02 Ha. 2DEnonrelax= 2.6631971531E+02 Ha)
( non-var. 2DEtotal : 1.3616102592E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 23.427687902755 -2.429E+02 7.932E-01 1.095E+04
ETOT 2 13.932589981347 -9.495E+00 1.414E-01 2.651E+02
ETOT 3 13.618116844453 -3.145E-01 4.442E-03 1.909E+00
ETOT 4 13.616115022937 -2.002E-03 2.015E-05 1.257E-02
ETOT 5 13.616110170178 -4.853E-06 2.379E-07 2.448E-03
ETOT 6 13.616106049039 -4.121E-06 4.370E-09 1.425E-04
ETOT 7 13.616105798707 -2.503E-07 3.153E-10 1.136E-08
ETOT 8 13.616105798702 -4.803E-12 1.783E-11 5.055E-11
ETOT 9 13.616105798701 -1.023E-12 1.397E-13 1.121E-13
ETOT 10 13.616105798702 8.242E-13 8.009E-15 1.288E-15
ETOT 11 13.616105798702 5.116E-13 8.602E-17 2.872E-17
At SCF step 11 max residual= 8.60E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.733E-18; max= 86.023E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.26888679E+02 eigvalue= -1.90378029E+01 local= -1.67058742E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.75224992E+02 Hartree= 2.62601911E+01 xc= -9.09588812E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.24070035E+01 enl0= 8.23401680E+01 enl1= -3.30182226E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.52703609E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955890E+01 fr.nonlo= 1.81941247E+02 Ewald= 1.99958120E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820548E+00
Resulting in :
2DEtotal= 0.1361610580E+02 Ha. Also 2DEtotal= 0.370513081567E+03 eV
(2DErelax= -2.5270360926E+02 Ha. 2DEnonrelax= 2.6631971505E+02 Ha)
( non-var. 2DEtotal : 1.3616105802E+01 Ha)
Components of second-order derivatives of the electronic energy, EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.0746319765E+00 0.0000000000E+00
1 1 2 1 -1.0783938653E+00 0.0000000000E+00
1 1 3 1 -1.0748758271E+00 0.0000000000E+00
2 1 1 1 -1.0783938653E+00 0.0000000000E+00
2 1 2 1 -2.0928385360E+00 0.0000000000E+00
2 1 3 1 -1.0785249390E+00 0.0000000000E+00
3 1 1 1 -1.0748758271E+00 0.0000000000E+00
3 1 2 1 -1.0785249390E+00 0.0000000000E+00
3 1 3 1 -2.0539902796E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 0.0000000000E+00 0.0000000000E+00
1 1 2 1 0.0000000000E+00 0.0000000000E+00
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 0.0000000000E+00 0.0000000000E+00
2 1 2 1 0.0000000000E+00 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 13.6161014878 0.0000000000
1 1 2 1 6.8080522651 0.0000000000
1 1 3 1 6.8080490228 0.0000000000
1 1 1 2 -13.6161043440 -0.0000000000
1 1 2 2 -6.8080510626 0.0000000000
1 1 3 2 -6.8080482196 -0.0000000000
2 1 1 1 6.8080522213 0.0000000000
2 1 2 1 13.6161080185 0.0000000000
2 1 3 1 6.8080499210 0.0000000000
2 1 1 2 -6.8080530041 0.0000000000
2 1 2 2 -13.6161018648 0.0000000000
2 1 3 2 -6.8080498977 -0.0000000000
3 1 1 1 6.8080490421 0.0000000000
3 1 2 1 6.8080499258 0.0000000000
3 1 3 1 13.6161070848 0.0000000000
3 1 1 2 -6.8080552903 -0.0000000000
3 1 2 2 -6.8080534390 -0.0000000000
3 1 3 2 -13.6161002120 0.0000000000
1 2 1 1 -13.6161043435 0.0000000000
1 2 2 1 -6.8080529373 -0.0000000000
1 2 3 1 -6.8080553128 0.0000000000
1 2 1 2 13.6161061649 0.0000000000
1 2 2 2 6.8080521608 0.0000000000
1 2 3 2 6.8080551104 0.0000000000
2 2 1 1 -6.8080510787 -0.0000000000
2 2 2 1 -13.6161018627 -0.0000000000
2 2 3 1 -6.8080534429 0.0000000000
2 2 1 2 6.8080521208 0.0000000000
2 2 2 2 13.6161025920 0.0000000000
2 2 3 2 6.8080550059 0.0000000000
3 2 1 1 -6.8080481633 0.0000000000
3 2 2 1 -6.8080498774 0.0000000000
3 2 3 1 -13.6161002109 -0.0000000000
3 2 1 2 6.8080551156 0.0000000000
3 2 2 2 6.8080550037 0.0000000000
3 2 3 2 13.6161058018 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.6060154204 -0.0000000000
1 1 2 1 0.0000000356 -0.0000000000
1 1 3 1 0.0000001402 0.0000000000
1 1 1 2 -0.6060154204 0.0000000000
1 1 2 2 -0.0000000356 0.0000000000
1 1 3 2 -0.0000001402 -0.0000000000
2 1 1 1 -0.0000001215 -0.0000000000
2 1 2 1 0.6060154281 0.0000000000
2 1 3 1 0.0000002388 0.0000000000
2 1 1 2 0.0000001215 0.0000000000
2 1 2 2 -0.6060154281 -0.0000000000
2 1 3 2 -0.0000002388 -0.0000000000
3 1 1 1 -0.0000001038 0.0000000000
3 1 2 1 0.0000000106 0.0000000000
3 1 3 1 0.6060154529 -0.0000000000
3 1 1 2 0.0000001038 -0.0000000000
3 1 2 2 -0.0000000106 -0.0000000000
3 1 3 2 -0.6060154529 0.0000000000
1 2 1 1 -0.6060154218 -0.0000000000
1 2 2 1 0.0000001238 -0.0000000000
1 2 3 1 0.0000001033 0.0000000000
1 2 1 2 0.6060154218 0.0000000000
1 2 2 2 -0.0000001238 0.0000000000
1 2 3 2 -0.0000001033 -0.0000000000
2 2 1 1 -0.0000000357 -0.0000000000
2 2 2 1 -0.6060154288 0.0000000000
2 2 3 1 -0.0000000067 0.0000000000
2 2 1 2 0.0000000357 0.0000000000
2 2 2 2 0.6060154288 -0.0000000000
2 2 3 2 0.0000000067 -0.0000000000
3 2 1 1 -0.0000001382 0.0000000000
3 2 2 1 -0.0000002421 0.0000000000
3 2 3 1 -0.6060154528 -0.0000000000
3 2 1 2 0.0000001382 -0.0000000000
3 2 2 2 0.0000002421 -0.0000000000
3 2 3 2 0.6060154528 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 7.440244E-03 7.440244E-03
7.440245E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.024593E+02 2.024593E+02
- 2.024594E+02
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.632945E+03 1.632945E+03
- 1.632945E+03
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.895445E+01 4.895446E+01
- 4.895446E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.349440E+03 2.349441E+03
- 2.349441E+03
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Phonons at gamma, also compute the Diagonal Debye-Waller shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31631 0.48327 0.48327 0.48327 0.68622 0.68622 0.68622 0.99279
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.60718 13.15041 13.15041 13.15041 18.67296 18.67296 18.67296 27.01512
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00110 -0.00163 -0.00163 -0.00163 -0.01625 -0.01625 -0.01625 -0.00013
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.02998 -0.04441 -0.04441 -0.04441 -0.44211 -0.44211 -0.44211 -0.00357
prteigrs : prtvol=0 or 1, do not print more k-points.
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00056 0.01041 0.01041 0.01041 0.00932 0.00932 0.00932 0.00126
prteigrs : prtvol=0 or 1, do not print more k-points.
DDW corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.01537 0.28341 0.28341 0.28341 0.25351 0.25351 0.25351 0.03423
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00054 0.00878 0.00878 0.00878 -0.00693 -0.00693 -0.00693 0.00113
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan+DDW corrs to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.01461 0.23900 0.23900 0.23900 -0.18860 -0.18860 -0.18860 0.03065
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
Unit cell volume ucvol= 7.5307571E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.09587
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t50o_DS5_EIG
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
5.79E-17 4.13E-18 1.92E-17 2.86E-17 9.59E-17 2.01E-17 7.75E-18 3.53E-13
-9.4871E-02 -2.0933E-02 3.7797E-01 3.7797E-01 7.9181E-01 7.9181E-01
8.2076E-01 1.0514E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3517340, 3.3517340, ]
- [ 3.3517340, 0.0000000, 3.3517340, ]
- [ 3.3517340, 3.3517340, 0.0000000, ]
lattice_lengths: [ 4.74007, 4.74007, 4.74007, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5307571E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.592E-17, diffor: 0.000E+00, }
etotal : -1.19469665E+01
entropy : 0.00000000E+00
fermie : 4.83268610E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.80536232
2 2.00000 4.80536232
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.878E-18; max= 95.920E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88683062764281 0.88683062764281 0.88683062764281
length scales= 6.703468050000 6.703468050000 6.703468050000 bohr
= 3.547322510571 3.547322510571 3.547322510571 angstroms
prteigrs : about to open file t50o_DS5_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.09487 -0.02093 0.37797 0.37797 0.79181 0.79181 0.82076 1.05137
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.58156 -0.56961 10.28513 10.28513 21.54632 21.54632 22.33410 28.60917
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 5.
mkfilename : getwfkfine/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
Unit cell volume ucvol= 7.5307571E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 1.99246
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 283.12850635938 -2.044E+01 1.787E+00 6.789E+05
ETOT 2 199.70575306293 -8.342E+01 1.924E+00 3.624E+05
ETOT 3 19.685838154051 -1.800E+02 3.938E-01 7.689E+03
ETOT 4 12.722049007302 -6.964E+00 3.433E-02 8.514E+01
ETOT 5 12.668449417369 -5.360E-02 4.571E-04 4.297E-01
ETOT 6 12.668148909432 -3.005E-04 1.141E-05 6.823E-03
ETOT 7 12.668145767287 -3.142E-06 1.382E-07 1.035E-04
ETOT 8 12.668145721972 -4.532E-08 1.550E-09 2.615E-06
ETOT 9 12.668145720767 -1.204E-09 1.942E-11 1.601E-07
ETOT 10 12.668145720696 -7.134E-11 7.802E-13 3.116E-10
ETOT 11 12.668145720697 5.116E-13 3.536E-14 1.521E-11
ETOT 12 12.668145720696 -1.705E-13 1.893E-16 1.573E-13
ETOT 13 12.668145720697 5.684E-13 9.975E-17 4.928E-14
At SCF step 13 max residual= 9.98E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.983E-18; max= 99.754E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.29336200E+02 eigvalue= -2.06681438E+01 local= -1.72816243E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.62808124E+02 Hartree= 6.38163243E+01 xc= -1.05867101E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.37848828E+01 enl0= 8.80385141E+01 enl1= -3.19001524E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.90904824E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955891E+01 fr.nonlo= 1.81941247E+02 Ewald= 5.72490661E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820546E+00
Resulting in :
2DEtotal= 0.1266814572E+02 Ha. Also 2DEtotal= 0.344717776000E+03 eV
(2DErelax= -2.9090482410E+02 Ha. 2DEnonrelax= 3.0357296982E+02 Ha)
( non-var. 2DEtotal : 1.2668145709E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 27.088346354671 -2.420E+02 9.438E-01 1.855E+04
ETOT 2 11.242707264968 -1.585E+01 1.337E-01 7.834E+02
ETOT 3 10.448563534737 -7.941E-01 2.446E-03 9.045E-01
ETOT 4 10.447971560099 -5.920E-04 4.136E-05 9.654E-02
ETOT 5 10.447917237734 -5.432E-05 4.991E-07 1.878E-02
ETOT 6 10.447904305611 -1.293E-05 5.700E-08 2.821E-05
ETOT 7 10.447904284366 -2.125E-08 3.509E-10 8.126E-07
ETOT 8 10.447904283987 -3.789E-10 8.935E-12 2.786E-08
ETOT 9 10.447904283973 -1.370E-11 1.428E-13 2.041E-11
ETOT 10 10.447904283974 7.958E-13 6.189E-15 9.642E-14
ETOT 11 10.447904283973 -3.411E-13 9.943E-17 1.461E-14
At SCF step 11 max residual= 9.94E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.609E-18; max= 99.425E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.23367756E+02 eigvalue= -1.87890541E+01 local= -1.68074693E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.90641334E+02 Hartree= 3.16419489E+01 xc= -1.01236300E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.57197898E+01 enl0= 8.48680625E+01 enl1= -3.26579028E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.58610181E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955892E+01 fr.nonlo= 1.81941247E+02 Ewald= 2.27341817E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820547E+00
Resulting in :
2DEtotal= 0.1044790428E+02 Ha. Also 2DEtotal= 0.284301934004E+03 eV
(2DErelax= -2.5861018086E+02 Ha. 2DEnonrelax= 2.6905808514E+02 Ha)
( non-var. 2DEtotal : 1.0447904290E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 27.084444810684 -2.420E+02 7.036E-01 1.855E+04
ETOT 2 11.242347771189 -1.584E+01 1.260E-01 7.831E+02
ETOT 3 10.448581490264 -7.938E-01 2.397E-03 9.350E-01
ETOT 4 10.447994169338 -5.873E-04 4.566E-05 1.334E-01
ETOT 5 10.447915004478 -7.916E-05 5.128E-07 1.791E-02
ETOT 6 10.447902619212 -1.239E-05 5.364E-08 2.007E-05
ETOT 7 10.447902601188 -1.802E-08 4.238E-10 2.898E-07
ETOT 8 10.447902601018 -1.702E-10 9.985E-12 2.582E-08
ETOT 9 10.447902601003 -1.461E-11 1.204E-13 2.660E-11
ETOT 10 10.447902601005 1.478E-12 3.873E-15 8.789E-14
ETOT 11 10.447902601003 -1.194E-12 9.751E-17 2.335E-15
At SCF step 11 max residual= 9.75E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.479E-18; max= 97.508E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.23367738E+02 eigvalue= -1.87890508E+01 local= -1.68074720E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.90641344E+02 Hartree= 3.16419563E+01 xc= -1.01236323E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.57198041E+01 enl0= 8.48680860E+01 enl1= -3.26579021E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.58610182E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955892E+01 fr.nonlo= 1.81941247E+02 Ewald= 2.27341817E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820548E+00
Resulting in :
2DEtotal= 0.1044790260E+02 Ha. Also 2DEtotal= 0.284301888208E+03 eV
(2DErelax= -2.5861018232E+02 Ha. 2DEnonrelax= 2.6905808492E+02 Ha)
( non-var. 2DEtotal : 1.0447902592E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 283.11863298670 -2.045E+01 2.406E+00 6.789E+05
ETOT 2 199.70663054862 -8.341E+01 1.940E+00 3.624E+05
ETOT 3 19.685985670344 -1.800E+02 4.320E-01 7.689E+03
ETOT 4 12.722065691849 -6.964E+00 3.433E-02 8.514E+01
ETOT 5 12.668463547607 -5.360E-02 4.383E-04 4.317E-01
ETOT 6 12.668162292107 -3.013E-04 1.180E-05 6.862E-03
ETOT 7 12.668159124930 -3.167E-06 1.155E-07 1.038E-04
ETOT 8 12.668159079901 -4.503E-08 5.751E-10 3.022E-06
ETOT 9 12.668159078505 -1.396E-09 1.829E-11 1.593E-07
ETOT 10 12.668159078437 -6.872E-11 8.369E-13 3.420E-10
ETOT 11 12.668159078434 -2.615E-12 3.764E-14 1.561E-11
ETOT 12 12.668159078434 -1.137E-13 1.956E-16 7.967E-13
ETOT 13 12.668159078435 1.080E-12 9.745E-17 3.245E-14
At SCF step 13 max residual= 9.74E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.420E-18; max= 97.446E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.29336247E+02 eigvalue= -2.06681581E+01 local= -1.72816288E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.62808086E+02 Hartree= 6.38163000E+01 xc= -1.05867076E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.37848534E+01 enl0= 8.80385638E+01 enl1= -3.19001534E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.90904810E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955890E+01 fr.nonlo= 1.81941247E+02 Ewald= 5.72490661E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820547E+00
Resulting in :
2DEtotal= 0.1266815908E+02 Ha. Also 2DEtotal= 0.344718139483E+03 eV
(2DErelax= -2.9090481022E+02 Ha. 2DEnonrelax= 3.0357296929E+02 Ha)
( non-var. 2DEtotal : 1.2668159068E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 27.090521188374 -2.420E+02 9.438E-01 1.855E+04
ETOT 2 11.242903706751 -1.585E+01 1.339E-01 7.836E+02
ETOT 3 10.448553209556 -7.944E-01 1.739E-03 9.067E-01
ETOT 4 10.447962890619 -5.903E-04 6.628E-05 1.017E-01
ETOT 5 10.447904089582 -5.880E-05 5.131E-07 1.903E-02
ETOT 6 10.447890998019 -1.309E-05 5.621E-08 2.646E-05
ETOT 7 10.447890979693 -1.833E-08 3.999E-10 9.527E-07
ETOT 8 10.447890979218 -4.753E-10 6.947E-12 2.633E-08
ETOT 9 10.447890979202 -1.586E-11 3.020E-13 1.950E-11
ETOT 10 10.447890979204 1.705E-12 9.220E-15 1.713E-13
ETOT 11 10.447890979202 -1.307E-12 1.895E-16 6.301E-15
ETOT 12 10.447890979204 1.307E-12 8.740E-17 3.469E-16
At SCF step 12 max residual= 8.74E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.516E-18; max= 87.396E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.23367761E+02 eigvalue= -1.87890480E+01 local= -1.68074712E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.90641365E+02 Hartree= 3.16419628E+01 xc= -1.01236341E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.57198251E+01 enl0= 8.48680394E+01 enl1= -3.26579023E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.58610194E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955891E+01 fr.nonlo= 1.81941247E+02 Ewald= 2.27341817E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820547E+00
Resulting in :
2DEtotal= 0.1044789098E+02 Ha. Also 2DEtotal= 0.284301571963E+03 eV
(2DErelax= -2.5861019406E+02 Ha. 2DEnonrelax= 2.6905808504E+02 Ha)
( non-var. 2DEtotal : 1.0447890981E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 27.084642704343 -2.420E+02 7.036E-01 1.855E+04
ETOT 2 11.242369111679 -1.584E+01 1.263E-01 7.831E+02
ETOT 3 10.448580741100 -7.938E-01 1.730E-03 9.412E-01
ETOT 4 10.447996675071 -5.841E-04 5.001E-05 1.457E-01
ETOT 5 10.447906875735 -8.980E-05 6.175E-07 1.786E-02
ETOT 6 10.447894576642 -1.230E-05 5.175E-08 1.659E-05
ETOT 7 10.447894563192 -1.345E-08 5.131E-10 2.994E-07
ETOT 8 10.447894563032 -1.598E-10 7.870E-12 2.622E-08
ETOT 9 10.447894563020 -1.177E-11 2.696E-13 2.850E-11
ETOT 10 10.447894563017 -2.842E-12 5.738E-15 1.603E-13
ETOT 11 10.447894563018 6.821E-13 1.676E-16 2.535E-14
ETOT 12 10.447894563019 5.684E-13 9.497E-17 3.769E-15
At SCF step 12 max residual= 9.50E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.373E-18; max= 94.965E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.23367743E+02 eigvalue= -1.87890471E+01 local= -1.68074747E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.90641420E+02 Hartree= 3.16419712E+01 xc= -1.01236362E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.57198152E+01 enl0= 8.48680909E+01 enl1= -3.26578961E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.58610190E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.55955890E+01 fr.nonlo= 1.81941247E+02 Ewald= 2.27341817E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.06811382E+01 frxc 2 = 9.46820548E+00
Resulting in :
2DEtotal= 0.1044789456E+02 Ha. Also 2DEtotal= 0.284301669483E+03 eV
(2DErelax= -2.5861019022E+02 Ha. 2DEnonrelax= 2.6905808478E+02 Ha)
( non-var. 2DEtotal : 1.0447894550E+01 Ha)
Components of second-order derivatives of the electronic energy, EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -3.8699029290E+00 0.0000000000E+00
1 1 2 1 -1.0303659330E+00 7.5921831321E-07
1 1 3 1 -1.0224146509E+00 2.7110550485E-06
2 1 1 1 -1.0303659330E+00 -7.5921831322E-07
2 1 2 1 -2.0497016640E+00 0.0000000000E+00
2 1 3 1 -1.0413952328E+00 -3.3320657502E-07
3 1 1 1 -1.0224146509E+00 -2.7110550485E-06
3 1 2 1 -1.0413952328E+00 3.3320657501E-07
3 1 3 1 -2.0258498118E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 4.8239533084E-09 0.0000000000E+00
1 1 2 1 0.0000000000E+00 0.0000000000E+00
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 0.0000000000E+00 0.0000000000E+00
2 1 2 1 0.0000000000E+00 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 12.6681457095 0.0000000000
1 1 2 1 5.2239517811 0.0000081119
1 1 3 1 5.2239502717 0.0000042801
1 1 1 2 -5.8301991133 0.0000002155
1 1 2 2 -4.3976597659 0.0000012625
1 1 3 2 -4.3976524257 -0.0000036336
2 1 1 1 5.2239517596 -0.0000081011
2 1 2 1 10.4479042899 0.0000000000
2 1 3 1 5.2239511463 -0.0000100621
2 1 1 2 -4.3976547287 -0.0000036083
2 1 2 2 -8.7953004731 -0.0000103411
2 1 3 2 -4.3976465019 -0.0000151430
3 1 1 1 5.2239502578 -0.0000042798
3 1 2 1 5.2239511439 0.0000100620
3 1 3 1 10.4479025918 0.0000000000
3 1 1 2 -4.3976558349 0.0000025554
3 1 2 2 -4.3976567117 -0.0000034587
3 1 3 2 -8.7952987640 -0.0000037176
1 2 1 1 -5.8301991139 -0.0000001984
1 2 2 1 -4.3976547236 0.0000036203
1 2 3 1 -4.3976558340 -0.0000025537
1 2 1 2 12.6681590679 0.0000000000
1 2 2 2 5.2239542787 -0.0000017778
1 2 3 2 5.2239526280 -0.0000025801
2 2 1 1 -4.3976597701 -0.0000012610
2 2 2 1 -8.7953004690 0.0000103411
2 2 3 1 -4.3976567242 0.0000034587
2 2 1 2 5.2239542566 0.0000017803
2 2 2 2 10.4478909809 0.0000000000
2 2 3 2 5.2239493039 -0.0000029791
3 2 1 1 -4.3976524254 0.0000036425
3 2 2 1 -4.3976464917 0.0000151432
3 2 3 1 -8.7952987595 0.0000037179
3 2 1 2 5.2239526152 0.0000025903
3 2 2 2 5.2239493010 0.0000029793
3 2 3 2 10.4478945504 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.5144161004 -0.0000000002
1 1 2 1 -0.0494084914 -0.0000006381
1 1 3 1 -0.0494084831 0.0000000870
1 1 1 2 -0.3254700310 -0.0000006458
1 1 2 2 -0.0659843987 -0.0000000319
1 1 3 2 -0.0659846025 -0.0000000246
2 1 1 1 -0.0494084909 0.0000006386
2 1 2 1 0.5144160220 -0.0000000002
2 1 3 1 0.0494084301 0.0000001703
2 1 1 2 -0.0659847014 0.0000002127
2 1 2 2 -0.3254702557 0.0000001341
2 1 3 2 0.0659839891 0.0000001498
3 1 1 1 -0.0494084820 -0.0000000870
3 1 2 1 0.0494084298 -0.0000001703
3 1 3 1 0.5144161560 0.0000000002
3 1 1 2 -0.0659843723 -0.0000003278
3 1 2 2 0.0659843650 -0.0000003424
3 1 3 2 -0.3254705331 0.0000000777
1 2 1 1 -0.3254700310 0.0000006457
1 2 2 1 -0.0659847019 -0.0000002126
1 2 3 1 -0.0659843720 0.0000003274
1 2 1 2 0.5144156245 -0.0000000003
1 2 2 2 -0.0494085603 -0.0000000175
1 2 3 2 -0.0494087927 0.0000002120
2 2 1 1 -0.0659843982 0.0000000317
2 2 2 1 -0.3254702554 -0.0000001338
2 2 3 1 0.0659843650 0.0000003432
2 2 1 2 -0.0494085598 0.0000000176
2 2 2 2 0.5144159199 0.0000000002
2 2 3 2 0.0494091206 0.0000000359
3 2 1 1 -0.0659846028 0.0000000246
3 2 2 1 0.0659839887 -0.0000001498
3 2 3 1 -0.3254705329 -0.0000000772
3 2 1 2 -0.0494087916 -0.0000002116
3 2 2 2 0.0494091202 -0.0000000359
3 2 3 2 0.5144160664 -0.0000000002
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
1.832853E-03 1.832869E-03 4.378409E-03 6.070099E-03 6.254382E-03
6.254383E-03
Phonon energies in meV :
- 4.987447E+01 4.987490E+01 1.191426E+02 1.651758E+02 1.701904E+02
- 1.701904E+02
Phonon frequencies in cm-1 :
- 4.022648E+02 4.022683E+02 9.609497E+02 1.332233E+03 1.372678E+03
- 1.372678E+03
Phonon frequencies in Thz :
- 1.205959E+01 1.205970E+01 2.880855E+01 3.993933E+01 4.115185E+01
- 4.115186E+01
Phonon energies in Kelvin :
- 5.787685E+02 5.787736E+02 1.382590E+03 1.916783E+03 1.974975E+03
- 1.974976E+03
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31631 0.48327 0.48327 0.48327 0.68622 0.68622 0.68622 0.99279
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-8.60718 13.15041 13.15041 13.15041 18.67296 18.67296 18.67296 27.01512
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00411 -0.04212 -0.04212 -0.04212 -0.05476 -0.05476 -0.05476 -0.00918
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.11177 -1.14616 -1.14616 -1.14616 -1.49000 -1.49000 -1.49000 -0.24983
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
Unit cell volume ucvol= 7.5307571E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.09587
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t50o_DS7_EIG
Non-SCF case, kpt 1 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
1.02E-17 2.71E-17 5.51E-17 1.84E-17 7.02E-18 2.02E-17 5.36E-10 4.24E-09
1.1540E-02 1.1540E-02 2.4526E-01 2.4526E-01 6.5072E-01 6.5072E-01
1.1134E+00 1.1134E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3517340, 3.3517340, ]
- [ 3.3517340, 0.0000000, 3.3517340, ]
- [ 3.3517340, 3.3517340, 0.0000000, ]
lattice_lengths: [ 4.74007, 4.74007, 4.74007, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5307571E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.461E-17, diffor: 0.000E+00, }
etotal : -1.19469665E+01
entropy : 0.00000000E+00
fermie : 4.83268610E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.80536232
2 2.00000 4.80536232
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.894E-18; max= 94.611E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88683062764281 0.88683062764281 0.88683062764281
length scales= 6.703468050000 6.703468050000 6.703468050000 bohr
= 3.547322510571 3.547322510571 3.547322510571 angstroms
prteigrs : about to open file t50o_DS7_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.5000 0.5000 0.0000 (reduced coord)
0.01154 0.01154 0.24526 0.24526 0.65072 0.65072 1.11343 1.11343
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.5000 0.5000 0.0000 (reduced coord)
0.31401 0.31401 6.67387 6.67387 17.70708 17.70708 30.29790 30.29790
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.7034680500E+00 6.7034680500E+00 6.7034680500E+00 Bohr
amu 1.20110000E+01
diemac 6.00000000E+00
ecut 2.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
elph2_imagden 3.67493254E-03 Hartree
enunit 2
etotal1 -1.1946966457E+01
etotal4 1.3616105799E+01
etotal6 1.0447894563E+01
fcart1 -6.6210188289E-09 -9.1927217783E-09 -4.1424687606E-11
6.6210188289E-09 9.1927217783E-09 4.1424687606E-11
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
getden3 1
getden4 0
getden5 1
getden6 0
getden7 1
getwfk1 0
getwfk2 -1
getwfk3 0
getwfk4 1
getwfk5 0
getwfk6 1
getwfk7 0
getwfkfine1 0
getwfkfine2 0
getwfkfine3 0
getwfkfine4 2
getwfkfine5 0
getwfkfine6 2
getwfkfine7 0
getwfq1 0
getwfq2 0
getwfq3 0
getwfq4 3
getwfq5 0
getwfq6 5
getwfq7 0
ieig2rf1 0
ieig2rf2 0
ieig2rf3 0
ieig2rf4 1
ieig2rf5 0
ieig2rf6 1
ieig2rf7 0
iscf1 7
iscf2 -2
iscf3 -2
iscf4 7
iscf5 -2
iscf6 7
iscf7 -2
istwfk1 2 3 6 7 4 5 8 9
istwfk2 2 0 3 0 0 0 0 0 6 0
7 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 5 0 0 0 0 0
8 0 9 0 0 0 0 0 0 0
istwfk3 2 3 6 7 4 5 8 9
istwfk4 1 1 1 1 1 1 1 1
istwfk5 3 0 7 0 5 0 9 0
istwfk6 1 1 1 1 1 1 1 1
istwfk7 7 0 0 0 9 0 0 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2 3 4 5 6 7
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt 3
kptrlatt1 2 0 0 0 2 0 0 0 2
kptrlatt2 4 0 0 0 4 0 0 0 4
kptrlatt3 2 0 0 0 2 0 0 0 2
kptrlatt4 2 0 0 0 2 0 0 0 2
kptrlatt5 2 0 0 0 2 0 0 0 2
kptrlatt6 2 0 0 0 2 0 0 0 2
kptrlatt7 2 0 0 0 2 0 0 0 2
kptrlen1 9.48013543E+00
kptrlen2 1.89602709E+01
kptrlen3 9.48013543E+00
kptrlen4 9.48013543E+00
kptrlen5 9.48013543E+00
kptrlen6 9.48013543E+00
kptrlen7 9.48013543E+00
P mkmem1 8
P mkmem2 64
P mkmem3 8
P mkmem4 8
P mkmem5 8
P mkmem6 8
P mkmem7 8
P mkqmem1 8
P mkqmem2 64
P mkqmem3 8
P mkqmem4 8
P mkqmem5 8
P mkqmem6 8
P mkqmem7 8
P mk1mem1 8
P mk1mem2 64
P mk1mem3 8
P mk1mem4 8
P mk1mem5 8
P mk1mem6 8
P mk1mem7 8
natom 2
nband1 8
nband2 8
nband3 8
nband4 8
nband5 8
nband6 8
nband7 8
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 0
nbdbuf5 2
nbdbuf6 0
nbdbuf7 2
ndtset 7
ngfft 20 20 20
nkpt1 8
nkpt2 64
nkpt3 8
nkpt4 8
nkpt5 8
nkpt6 8
nkpt7 8
nqpt1 0
nqpt2 0
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nqpt7 1
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 0
optdriver6 1
optdriver7 0
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 0
prtpot6 1
prtpot7 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt7 5.00000000E-01 5.00000000E-01 0.00000000E+00
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 1
rfphon5 0
rfphon6 1
rfphon7 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
smdelta1 0
smdelta2 0
smdelta3 0
smdelta4 1
smdelta5 0
smdelta6 1
smdelta7 0
spgroup 1
strten1 -2.0481592759E-03 -2.0481592586E-03 -2.0481592604E-03
-8.8974391822E-11 -1.0880627201E-10 -3.2109682520E-11
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
tolwfr 1.00000000E-16
typat 1 1
wtk1 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk4 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk5 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk6 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk7 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.8683062764E-01 8.8683062764E-01 8.8683062764E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6758670125E+00 1.6758670125E+00 1.6758670125E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Verification of first-principles codes: Comparison of total energies, phonon frequencies,
- electron--phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
- S. Ponce, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Cote and X. Gonze. Computational Material Science 83, 341 (2014)
- Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#ponce2014
-
- [2] Temperature dependence of the electronic structure of semiconductors and insulators
- S. Ponce, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete and X. Gonze. J. Chem. Phys. 143, 102813 (2015)
- Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#ponce2015
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [5] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [6] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [7] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 9.2 wall= 9.3
================================================================================
Calculation completed.
.Delivered 21 WARNINGs and 42 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9.2 wall= 9.3
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