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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t21/t21.abi
- output file -> t21.abo
- root for input files -> t21i
- root for output files -> t21o
DATASET 1 : space group P4/n m m (#129); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 50 mpssoang = 3 mqgrid = 3001
natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 18 mffmem = 1 mkmem = 1
mpw = 1239 nfft = 45000 nkpt = 1
================================================================================
P This job should need less than 16.315 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.342 Mbytes ; DEN or POT disk file : 0.345 Mbytes.
================================================================================
DATASET 2 : space group P4/n m m (#129); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 50 mpssoang = 3 mqgrid = 3001
natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 18 mffmem = 1 mkmem = 1
mpw = 1264 nfft = 45000 nkpt = 1
================================================================================
P This job should need less than 10.839 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.349 Mbytes ; DEN or POT disk file : 0.345 Mbytes.
================================================================================
DATASET 3 : space group P4/n m m (#129); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 50 mpssoang = 3 mqgrid = 3001 natom = 6
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 16 n1xccc = 2501 ntypat = 3 occopt = 1
xclevel = 1
- mband = 18 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 2528
nfft = 45000 nkpt = 1
================================================================================
P This job should need less than 17.182 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.696 Mbytes ; DEN or POT disk file : 0.345 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 = 6 lnmax = 6
mgfft = 50 mpssoang = 3 mqgrid = 3001 natom = 6
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1
xclevel = 1
- mband = 18 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 2528
nfft = 45000 nkpt = 1
================================================================================
P This job should need less than 17.180 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.696 Mbytes ; DEN or POT disk file : 0.345 Mbytes.
================================================================================
DATASET 12 : space group P4/n m m (#129); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 50 mpssoang = 3 mqgrid = 3001
natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 18 mffmem = 1 mkmem = 1
mpw = 2495 nfft = 45000 nkpt = 1
================================================================================
P This job should need less than 11.665 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.687 Mbytes ; DEN or POT disk file : 0.345 Mbytes.
================================================================================
DATASET 13 : space group P4/n m m (#129); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 13 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 50 mpssoang = 3 mqgrid = 3001 natom = 6
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 16 n1xccc = 2501 ntypat = 3 occopt = 1
xclevel = 1
- mband = 18 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 2495
nfft = 45000 nkpt = 1
================================================================================
P This job should need less than 17.126 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.687 Mbytes ; DEN or POT disk file : 0.345 Mbytes.
================================================================================
DATASET 14 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 14 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 50 mpssoang = 3 mqgrid = 3001 natom = 6
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1
xclevel = 1
- mband = 18 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 2495
nfft = 45000 nkpt = 1
================================================================================
P This job should need less than 17.124 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.687 Mbytes ; DEN or POT disk file : 0.345 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 7.0000000000E+00 7.0000000000E+00 1.2000000000E+01 Bohr
amu 1.89984032E+01 3.54527000E+01 2.07200000E+02
asr 0
chneut 0
diemac 6.00000000E+00
ecut 2.00000000E+01 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 0
getden4 0
getden12 1
getden13 0
getden14 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk12 1
getwfk13 1
getwfk14 1
getwfq1 0
getwfq2 0
getwfq3 2
getwfq4 2
getwfq12 0
getwfq13 12
getwfq14 12
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
iscf12 -2
iscf13 7
iscf14 7
istwfk1 2
istwfk2 9
istwfk3 1
istwfk4 1
istwfk12 0
istwfk13 1
istwfk14 1
jdtset 1 2 3 4 12 13 14
kptopt 0
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 6
nband 18
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
nbdbuf12 2
nbdbuf13 0
nbdbuf14 0
ndtset 7
ngfft 30 30 50
nkpt 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt12 1
nqpt13 1
nqpt14 1
nstep 100
nsym1 16
nsym2 16
nsym3 16
nsym4 1
nsym12 16
nsym13 16
nsym14 1
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 1
optdriver12 0
optdriver13 1
optdriver14 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot12 0
prtpot13 1
prtpot14 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 5.00000000E-01 5.00000000E-01 5.00000000E-01
qpt3 5.00000000E-01 5.00000000E-01 5.00000000E-01
qpt4 5.00000000E-01 5.00000000E-01 5.00000000E-01
qpt12 1.00000000E-01 1.00000000E-01 2.00000000E-01
qpt13 1.00000000E-01 1.00000000E-01 2.00000000E-01
qpt14 1.00000000E-01 1.00000000E-01 2.00000000E-01
rfatpol 3 3
rfdir 0 0 1
rfphon1 0
rfphon2 0
rfphon3 1
rfphon4 1
rfphon12 0
rfphon13 1
rfphon14 1
spgroup1 129
spgroup2 129
spgroup3 129
spgroup4 1
spgroup12 129
spgroup13 129
spgroup14 1
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm3 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm4 1
symafm12 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm13 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm14 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel4 1 0 0 0 1 0 0 0 1
symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel13 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel14 1 0 0 0 1 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons13 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons14 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-12
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-08
tolvrs4 1.00000000E-08
tolvrs12 0.00000000E+00
tolvrs13 1.00000000E-08
tolvrs14 1.00000000E-08
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-17
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr12 1.00000000E-17
tolwfr13 0.00000000E+00
tolwfr14 0.00000000E+00
typat 1 1 2 2 3 3
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.8521202301E+00 1.8521202301E+00 0.0000000000E+00
0.0000000000E+00 1.8521202301E+00 4.1044962893E+00
1.8521202301E+00 0.0000000000E+00 -4.1044962893E+00
0.0000000000E+00 1.8521202301E+00 1.3254449923E+00
1.8521202301E+00 0.0000000000E+00 -1.3254449923E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5000000000E+00 3.5000000000E+00 0.0000000000E+00
0.0000000000E+00 3.5000000000E+00 7.7563739003E+00
3.5000000000E+00 0.0000000000E+00 -7.7563739003E+00
0.0000000000E+00 3.5000000000E+00 2.5047280396E+00
3.5000000000E+00 0.0000000000E+00 -2.5047280396E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 6.4636449169E-01
5.0000000000E-01 0.0000000000E+00 -6.4636449169E-01
0.0000000000E+00 5.0000000000E-01 2.0872733663E-01
5.0000000000E-01 0.0000000000E+00 -2.0872733663E-01
znucl 9.00000 17.00000 82.00000
================================================================================
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= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 14.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 6, nkpt: 1, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1239, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 3.60000000E+01, 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 5.8800000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 50
ecut(hartree)= 20.000 => boxcut(ratio)= 2.06971
--- 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/9f.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/9f.pspnc
- Troullier-Martins psp for element F Thu Oct 27 17:30:08 EDT 1994
- 9.00000 7.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 6.771 17.439 1 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 24.372 32.350 0 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.49406148701180 6.36128955091623 0.66947621353748 rchrg,fchrg,qchrg
pspatm : epsatm= 1.80528525
--- l ekb(1:nproj) -->
0 6.310228
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/17cl.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/17cl.pspnc
- Troullier-Martins psp for element Cl Thu Oct 27 17:32:09 EDT 1994
- 17.00000 7.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.493 25.212 1 1.6350894 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 5.554 8.510 1 1.6350894 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.6350894 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.23315314129373 1.11669953786602 1.82740311420084 rchrg,fchrg,qchrg
pspatm : epsatm= 2.73037554
--- l ekb(1:nproj) -->
0 6.290146
1 3.746067
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/82pb.4.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/82pb.4.hgh
- Hartwigsen-Goedecker-Hutter psp for Pb, from PRB58, 3641 (1998)
- 82.00000 4.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6175000
cc1 = 0.7531430; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.7052590; h11s= 1.9799270; h22s= -0.1649600; h33s= -0.8060600
rrp = 0.8466410; h11p= 0.8644200; h22p= -0.5409690; h33p= 0.0000000
k11p= 0.2077110; k22p= 0.0129480; k33p= 0.0000000
rrd = 0.9719390; h11d= 0.3749670; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0292560; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 12.37618897
--- l ekb(1:nproj) -->
0 -1.367110 0.141978 2.479722
1 -1.780211 2.777773
2 4.356433
pspatm: atomic psp has been read and splines computed
1.21765318E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2477.000 2477.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -79.361584221642 -7.936E+01 4.573E-02 3.086E+04
ETOT 2 -75.707198693371 3.654E+00 8.562E-02 7.199E+04
ETOT 3 -87.265156846324 -1.156E+01 4.607E-02 3.806E+03
ETOT 4 -88.305206774184 -1.040E+00 3.993E-03 1.263E+03
ETOT 5 -88.492738733549 -1.875E-01 2.104E-03 6.110E+02
ETOT 6 -88.587397340026 -9.466E-02 1.612E-03 1.095E+02
ETOT 7 -88.599612402111 -1.222E-02 3.516E-04 3.746E+00
ETOT 8 -88.601189091692 -1.577E-03 4.426E-05 3.417E-01
ETOT 9 -88.601319131260 -1.300E-04 4.424E-06 4.153E-02
ETOT 10 -88.601327002709 -7.871E-06 2.110E-07 1.063E-04
ETOT 11 -88.601327033537 -3.083E-08 2.286E-10 1.594E-06
ETOT 12 -88.601327034620 -1.084E-09 2.132E-11 8.303E-08
ETOT 13 -88.601327034648 -2.723E-11 5.199E-13 1.595E-10
ETOT 14 -88.601327034645 2.345E-12 8.918E-16 1.619E-12
ETOT 15 -88.601327034645 4.547E-13 1.221E-17 2.421E-14
At SCF step 15 vres2 = 2.42E-14 < tolvrs= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.27401404E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.27401404E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.98197927E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8800000E+02
convergence: {deltae: 4.547E-13, res2: 2.421E-14, residm: 1.221E-17, diffor: null, }
etotal : -8.86013270E+01
entropy : 0.00000000E+00
fermie : 2.04383081E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.27401404E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.27401404E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.98197927E-03, ]
pressure_GPa: -5.4233E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, F]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, F]
- [ 0.0000E+00, 5.0000E-01, 6.4636E-01, Cl]
- [ 5.0000E-01, 0.0000E+00, -6.4636E-01, Cl]
- [ 0.0000E+00, 5.0000E-01, 2.0873E-01, Pb]
- [ 5.0000E-01, 0.0000E+00, -2.0873E-01, Pb]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 6.05262811E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.05262811E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.48354223E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.48354223E-02, ]
force_length_stats: {min: 0.00000000E+00, max: 6.05262811E-02, mean: 3.51205678E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 7.13879140
2 2.00000 7.13879140
3 2.00000 5.18218225
4 2.00000 5.18218225
5 2.00000 1.04985398
6 2.00000 1.04985398
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.478E-19; max= 12.213E-18
reduced coordinates (array xred) for 6 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.000000000000 0.500000000000 0.646364491690
0.500000000000 0.000000000000 -0.646364491690
0.000000000000 0.500000000000 0.208727336630
0.500000000000 0.000000000000 -0.208727336630
rms dE/dt= 3.0129E-01; max dE/dt= 7.2632E-01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 -0.726315373740
4 0.000000000000 0.000000000000 0.726315373740
5 0.000000000000 0.000000000000 -0.538025067275
6 0.000000000000 0.000000000000 0.538025067275
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.85212023006500 1.85212023006500 0.00000000000000
3 0.00000000000000 1.85212023006500 4.10449628933050
4 1.85212023006500 0.00000000000000 -4.10449628933050
5 0.00000000000000 1.85212023006500 1.32544499225146
6 1.85212023006500 0.00000000000000 -1.32544499225146
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.06052628114501
4 -0.00000000000000 -0.00000000000000 -0.06052628114501
5 -0.00000000000000 -0.00000000000000 0.04483542227295
6 -0.00000000000000 -0.00000000000000 -0.04483542227295
frms,max,avg= 2.5107869E-02 6.0526281E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 3.11238625382882
4 -0.00000000000000 -0.00000000000000 -3.11238625382882
5 -0.00000000000000 -0.00000000000000 2.30552991736962
6 -0.00000000000000 -0.00000000000000 -2.30552991736962
frms,max,avg= 1.2910984E+00 3.1123863E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 12.000000000000 bohr
= 3.704240460130 3.704240460130 6.350126503080 angstroms
prteigrs : about to open file t21o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.20438 Average Vxc (hartree)= -0.39010
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 18, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.69774 -0.65213 -0.35826 -0.31003 -0.09874 -0.00753 -0.00753 0.03605
0.07558 0.09031 0.10456 0.10456 0.10747 0.10747 0.11875 0.13806
0.13806 0.20438
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.55860692527114E+01
hartree : 2.39515239767222E+01
xc : -2.18317437268484E+01
Ewald energy : -6.63383234942939E+01
psp_core : 2.07083874667438E+00
local_psp : -8.65185389815503E+01
non_local_psp : 1.44788471919399E+01
total_energy : -8.86013270346448E+01
total_energy_eV : -2.41096472044512E+03
band_energy : -1.81339409579510E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.27401404E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.27401404E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.98197927E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.4233E+01 GPa]
- sigma(1 1)= 3.74827809E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.74827809E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.77328442E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 6, nkpt: 1, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1264, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 3.60000000E+01, 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 5.8800000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 50
ecut(hartree)= 20.000 => boxcut(ratio)= 2.06971
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t21o_DS1_WFK
================================================================================
prteigrs : about to open file t21o_DS2_EIG
Non-SCF case, kpt 1 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
3.50E-18 3.57E-18 1.84E-18 4.04E-18 3.52E-18 3.36E-18 2.73E-18 2.70E-18
6.91E-18 5.02E-18 2.36E-18 4.19E-18 6.35E-18 6.46E-18 6.43E-18 6.59E-18
8.30E-18 8.48E-18
-6.6964E-01 -6.6964E-01 -3.0445E-01 -3.0445E-01 -1.1379E-01 -1.1379E-01
-3.0806E-02 -3.0806E-02 8.6113E-02 8.6113E-02 8.6527E-02 8.6527E-02
9.0545E-02 9.0545E-02 1.1461E-01 1.1461E-01 1.5759E-01 1.5759E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8800000E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 6.905E-18, diffor: 0.000E+00, }
etotal : -8.86013270E+01
entropy : 0.00000000E+00
fermie : 2.04383081E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, F]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, F]
- [ 0.0000E+00, 5.0000E-01, 6.4636E-01, Cl]
- [ 5.0000E-01, 0.0000E+00, -6.4636E-01, Cl]
- [ 0.0000E+00, 5.0000E-01, 2.0873E-01, Pb]
- [ 5.0000E-01, 0.0000E+00, -2.0873E-01, Pb]
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 7.13879140
2 2.00000 7.13879140
3 2.00000 5.18218225
4 2.00000 5.18218225
5 2.00000 1.04985398
6 2.00000 1.04985398
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.483E-19; max= 69.053E-19
reduced coordinates (array xred) for 6 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.000000000000 0.500000000000 0.646364491690
0.500000000000 0.000000000000 -0.646364491690
0.000000000000 0.500000000000 0.208727336630
0.500000000000 0.000000000000 -0.208727336630
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.85212023006500 1.85212023006500 0.00000000000000
3 0.00000000000000 1.85212023006500 4.10449628933050
4 1.85212023006500 0.00000000000000 -4.10449628933050
5 0.00000000000000 1.85212023006500 1.32544499225146
6 1.85212023006500 0.00000000000000 -1.32544499225146
length scales= 7.000000000000 7.000000000000 12.000000000000 bohr
= 3.704240460130 3.704240460130 6.350126503080 angstroms
prteigrs : about to open file t21o_DS2_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 18, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.66964 -0.66964 -0.30445 -0.30445 -0.11379 -0.11379 -0.03081 -0.03081
0.08611 0.08611 0.08653 0.08653 0.09055 0.09055 0.11461 0.11461
0.15759 0.15759
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 6, nkpt: 1, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2528, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 3.60000000E+01, 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 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 5.8800000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.5000 0.5000 ngfft= 30 30 50
ecut(hartree)= 20.000 => boxcut(ratio)= 2.03079
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
Perturbation : displacement of atom 3 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1017.5759309973 -3.052E+02 2.022E+00 1.800E+06
ETOT 2 173.68090209664 -8.439E+02 9.710E-01 1.694E+05
ETOT 3 12.457625521859 -1.612E+02 1.043E-01 4.919E+03
ETOT 4 9.6431109654771 -2.815E+00 2.462E-03 3.827E+02
ETOT 5 9.4172944765113 -2.258E-01 9.043E-05 2.134E+01
ETOT 6 9.4067633012145 -1.053E-02 3.702E-06 1.511E-01
ETOT 7 9.4067174787043 -4.582E-05 5.990E-08 3.558E-03
ETOT 8 9.4067158987531 -1.580E-06 8.993E-10 9.785E-05
ETOT 9 9.4067158325621 -6.619E-08 4.512E-11 1.406E-06
ETOT 10 9.4067158315494 -1.013E-09 8.679E-13 7.849E-08
ETOT 11 9.4067158315196 -2.979E-11 2.769E-14 1.008E-09
At SCF step 11 vres2 = 1.01E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.037E-16; max= 27.694E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.67969238E+03 eigvalue= -8.15095999E+01 local= -1.47271690E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.36693301E+03 Hartree= 5.11568367E+02 xc= -1.18992651E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.95314314E+02 enl1= -1.25977882E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.31335592E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.11289455E+02 fr.nonlo= 6.11049749E+02 Ewald= 3.07535493E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.26168169E+02 frxc 2 = 1.19056103E+02
Resulting in :
2DEtotal= 0.9406715832E+01 Ha. Also 2DEtotal= 0.255969755353E+03 eV
(2DErelax= -1.3133559161E+03 Ha. 2DEnonrelax= 1.3227626319E+03 Ha)
( non-var. 2DEtotal : 9.4067178071E+00 Ha)
================================================================================
---- 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 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -0.0000000000 0.0000000000
1 1 2 3 0.0000000000 -0.0000000000
1 1 3 3 0.0000004876 0.0000000000
1 1 1 4 0.0000000000 -0.0000000000
1 1 2 4 0.0000000000 -0.0000000000
1 1 3 4 3.2077903958 -0.0000000000
1 1 1 5 -0.0000000000 0.0000000000
1 1 2 5 -0.0000000000 -0.0000000000
1 1 3 5 -0.0000000000 -0.0000000000
1 1 1 6 -0.0000000000 0.0000000000
1 1 2 6 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 2 2 -0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 -0.0000000000
2 1 2 3 0.0000000000 -0.0000000000
2 1 3 3 -3.2077903958 -0.0000000000
2 1 1 4 0.0000000000 -0.0000000000
2 1 2 4 0.0000000000 0.0000000000
2 1 3 4 -0.0000004876 -0.0000000000
2 1 1 5 -0.0000000000 -0.0000000000
2 1 2 5 -0.0000000000 0.0000000000
2 1 1 6 0.0000000000 -0.0000000000
2 1 2 6 -0.0000000000 -0.0000000000
2 1 3 6 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 3 3 0.0000000020 -0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 -0.0000000020 0.0000000000
3 1 1 5 -0.0000000000 -0.0000000000
3 1 3 5 -0.0000000000 0.0000000000
3 1 2 6 0.0000000000 0.0000000000
3 1 3 6 -0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
1 2 1 3 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 3.2077903958 0.0000000000
1 2 1 4 -0.0000000000 -0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000004876 0.0000000000
1 2 1 5 0.0000000000 -0.0000000000
1 2 2 5 0.0000000000 0.0000000000
1 2 1 6 0.0000000000 0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 0.0000000000 0.0000000000
2 2 2 1 -0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 0.0000000000 -0.0000000000
2 2 3 3 -0.0000004876 -0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 -3.2077903958 0.0000000000
2 2 1 5 0.0000000000 0.0000000000
2 2 2 5 0.0000000000 0.0000000000
2 2 3 5 -0.0000000000 -0.0000000000
2 2 1 6 0.0000000000 0.0000000000
2 2 2 6 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -0.0000000000 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 2 3 -0.0000000000 -0.0000000000
3 2 3 3 -0.0000000020 0.0000000000
3 2 1 4 0.0000000000 -0.0000000000
3 2 3 4 0.0000000020 -0.0000000000
3 2 2 5 -0.0000000000 -0.0000000000
3 2 3 5 0.0000000000 -0.0000000000
3 2 1 6 0.0000000000 0.0000000000
3 2 3 6 0.0000000000 -0.0000000000
1 3 1 1 -0.0000000000 -0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 -0.0000000000
1 3 1 2 0.0000000000 -0.0000000000
1 3 2 2 0.0000000000 -0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000187 0.0000000000
1 3 1 4 0.0000000000 -0.0000000000
1 3 3 4 0.0000000161 -0.0000000000
1 3 2 5 -0.0000000000 -0.0000000000
1 3 3 5 -0.0000000000 -0.0000000000
1 3 1 6 0.0000000000 0.0000000000
1 3 3 6 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 -0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 -0.0000000000 0.0000000000
2 3 1 3 0.0000000000 0.0000000000
2 3 3 3 0.0000000187 0.0000000000
2 3 2 4 0.0000000000 0.0000000000
2 3 3 4 0.0000000161 -0.0000000000
2 3 1 5 -0.0000000000 -0.0000000000
2 3 3 5 0.0000000000 0.0000000000
2 3 2 6 -0.0000000000 -0.0000000000
2 3 3 6 0.0000000000 0.0000000000
3 3 1 1 0.0000004876 -0.0000000000
3 3 2 1 -3.2077903958 0.0000000000
3 3 3 1 0.0000000020 0.0000000000
3 3 1 2 3.2077903958 -0.0000000000
3 3 2 2 -0.0000004876 0.0000000000
3 3 3 2 -0.0000000020 -0.0000000000
3 3 1 3 0.0000000187 -0.0000000000
3 3 2 3 0.0000000187 -0.0000000000
3 3 3 3 9.4067178071 0.0000000000
3 3 1 4 0.0000000161 0.0000000000
3 3 2 4 0.0000000161 0.0000000000
3 3 3 4 -0.0000004264 0.0000000000
3 3 1 5 -0.0000000310 -0.0000000000
3 3 2 5 -0.0000000310 -0.0000000000
3 3 3 5 -5.9752915875 0.0000000000
3 3 1 6 -0.0000000303 -0.0000000000
3 3 2 6 -0.0000000303 -0.0000000000
3 3 3 6 0.0000004775 -0.0000000000
1 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 1 2 -0.0000000000 0.0000000000
1 4 2 2 0.0000000000 -0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000161 -0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000187 0.0000000000
1 4 1 5 0.0000000000 -0.0000000000
1 4 3 5 -0.0000000000 -0.0000000000
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 -0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 0.0000000000 -0.0000000000
2 4 3 1 -0.0000000000 -0.0000000000
2 4 1 2 0.0000000000 -0.0000000000
2 4 2 2 0.0000000000 -0.0000000000
2 4 2 3 0.0000000000 -0.0000000000
2 4 3 3 0.0000000161 -0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000187 0.0000000000
2 4 2 5 -0.0000000000 -0.0000000000
2 4 3 5 -0.0000000000 -0.0000000000
2 4 1 6 0.0000000000 0.0000000000
2 4 3 6 -0.0000000000 -0.0000000000
3 4 1 1 3.2077903958 0.0000000000
3 4 2 1 -0.0000004876 0.0000000000
3 4 3 1 -0.0000000020 -0.0000000000
3 4 1 2 0.0000004876 -0.0000000000
3 4 2 2 -3.2077903958 -0.0000000000
3 4 3 2 0.0000000020 0.0000000000
3 4 1 3 0.0000000161 0.0000000000
3 4 2 3 0.0000000161 0.0000000000
3 4 3 3 -0.0000004264 -0.0000000000
3 4 1 4 0.0000000187 -0.0000000000
3 4 2 4 0.0000000187 -0.0000000000
3 4 3 4 9.4067178071 0.0000000000
3 4 1 5 -0.0000000303 -0.0000000000
3 4 2 5 -0.0000000303 -0.0000000000
3 4 3 5 0.0000004775 -0.0000000000
3 4 1 6 -0.0000000310 -0.0000000000
3 4 2 6 -0.0000000310 -0.0000000000
3 4 3 6 -5.9752915875 0.0000000000
1 5 1 1 -0.0000000000 -0.0000000000
1 5 2 1 -0.0000000000 0.0000000000
1 5 3 1 -0.0000000000 0.0000000000
1 5 1 2 0.0000000000 0.0000000000
1 5 2 2 0.0000000000 -0.0000000000
1 5 2 3 -0.0000000000 0.0000000000
1 5 3 3 -0.0000000310 0.0000000000
1 5 1 4 0.0000000000 0.0000000000
1 5 3 4 -0.0000000303 0.0000000000
1 5 2 5 0.0000000000 0.0000000000
1 5 3 5 -0.0000000000 0.0000000000
1 5 1 6 0.0000000000 0.0000000000
1 5 3 6 -0.0000000000 0.0000000000
2 5 1 1 -0.0000000000 0.0000000000
2 5 2 1 -0.0000000000 -0.0000000000
2 5 1 2 0.0000000000 -0.0000000000
2 5 2 2 0.0000000000 -0.0000000000
2 5 3 2 -0.0000000000 0.0000000000
2 5 1 3 -0.0000000000 0.0000000000
2 5 3 3 -0.0000000310 0.0000000000
2 5 2 4 -0.0000000000 0.0000000000
2 5 3 4 -0.0000000303 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
2 5 3 5 0.0000000000 0.0000000000
2 5 2 6 0.0000000000 0.0000000000
2 5 3 6 0.0000000000 0.0000000000
3 5 1 1 -0.0000000000 0.0000000000
3 5 3 1 -0.0000000000 -0.0000000000
3 5 2 2 -0.0000000000 0.0000000000
3 5 3 2 0.0000000000 0.0000000000
3 5 1 3 -0.0000000000 0.0000000000
3 5 2 3 0.0000000000 -0.0000000000
3 5 3 3 -5.9752915875 -0.0000000000
3 5 1 4 -0.0000000000 0.0000000000
3 5 2 4 -0.0000000000 0.0000000000
3 5 3 4 0.0000004775 0.0000000000
3 5 1 5 -0.0000000000 0.0000000000
3 5 2 5 0.0000000000 0.0000000000
3 5 1 6 -0.0000000000 0.0000000000
3 5 2 6 0.0000000000 0.0000000000
3 5 3 6 0.0000000000 -0.0000000000
1 6 1 1 -0.0000000000 -0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 1 2 0.0000000000 -0.0000000000
1 6 2 2 0.0000000000 -0.0000000000
1 6 3 2 0.0000000000 -0.0000000000
1 6 1 3 0.0000000000 -0.0000000000
1 6 3 3 -0.0000000303 0.0000000000
1 6 2 4 0.0000000000 -0.0000000000
1 6 3 4 -0.0000000310 0.0000000000
1 6 1 5 0.0000000000 -0.0000000000
1 6 3 5 -0.0000000000 -0.0000000000
1 6 2 6 0.0000000000 0.0000000000
1 6 3 6 0.0000000000 0.0000000000
2 6 1 1 0.0000000000 0.0000000000
2 6 2 1 -0.0000000000 0.0000000000
2 6 3 1 0.0000000000 -0.0000000000
2 6 1 2 0.0000000000 -0.0000000000
2 6 2 2 0.0000000000 0.0000000000
2 6 2 3 -0.0000000000 0.0000000000
2 6 3 3 -0.0000000303 0.0000000000
2 6 1 4 0.0000000000 -0.0000000000
2 6 3 4 -0.0000000310 0.0000000000
2 6 2 5 0.0000000000 -0.0000000000
2 6 3 5 0.0000000000 -0.0000000000
2 6 1 6 0.0000000000 0.0000000000
2 6 3 6 0.0000000000 0.0000000000
3 6 2 1 0.0000000000 -0.0000000000
3 6 3 1 -0.0000000000 -0.0000000000
3 6 1 2 0.0000000000 -0.0000000000
3 6 3 2 0.0000000000 0.0000000000
3 6 1 3 0.0000000000 -0.0000000000
3 6 2 3 0.0000000000 -0.0000000000
3 6 3 3 0.0000004775 0.0000000000
3 6 1 4 -0.0000000000 -0.0000000000
3 6 2 4 -0.0000000000 0.0000000000
3 6 3 4 -5.9752915875 -0.0000000000
3 6 1 5 -0.0000000000 -0.0000000000
3 6 2 5 0.0000000000 -0.0000000000
3 6 3 5 0.0000000000 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 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 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -0.0000000000 0.0000000000
1 1 2 3 0.0000000000 -0.0000000000
1 1 3 3 0.0000000058 0.0000000000
1 1 1 4 0.0000000000 -0.0000000000
1 1 2 4 0.0000000000 -0.0000000000
1 1 3 4 0.0381879809 -0.0000000000
1 1 1 5 -0.0000000000 0.0000000000
1 1 2 5 -0.0000000000 -0.0000000000
1 1 3 5 -0.0000000000 -0.0000000000
1 1 1 6 -0.0000000000 0.0000000000
1 1 2 6 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 2 2 -0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 -0.0000000000
2 1 2 3 0.0000000000 -0.0000000000
2 1 3 3 -0.0381879809 -0.0000000000
2 1 1 4 0.0000000000 -0.0000000000
2 1 2 4 0.0000000000 0.0000000000
2 1 3 4 -0.0000000058 -0.0000000000
2 1 1 5 -0.0000000000 -0.0000000000
2 1 2 5 -0.0000000000 0.0000000000
2 1 1 6 0.0000000000 -0.0000000000
2 1 2 6 -0.0000000000 -0.0000000000
2 1 3 6 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 3 3 0.0000000000 -0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 -0.0000000000 0.0000000000
3 1 1 5 -0.0000000000 -0.0000000000
3 1 3 5 -0.0000000000 0.0000000000
3 1 2 6 0.0000000000 0.0000000000
3 1 3 6 -0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
1 2 1 3 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0381879809 0.0000000000
1 2 1 4 -0.0000000000 -0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000058 0.0000000000
1 2 1 5 0.0000000000 -0.0000000000
1 2 2 5 0.0000000000 0.0000000000
1 2 1 6 0.0000000000 0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 0.0000000000 0.0000000000
2 2 2 1 -0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 0.0000000000 -0.0000000000
2 2 3 3 -0.0000000058 -0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 -0.0381879809 0.0000000000
2 2 1 5 0.0000000000 0.0000000000
2 2 2 5 0.0000000000 0.0000000000
2 2 3 5 -0.0000000000 -0.0000000000
2 2 1 6 0.0000000000 0.0000000000
2 2 2 6 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -0.0000000000 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 2 3 -0.0000000000 -0.0000000000
3 2 3 3 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 -0.0000000000
3 2 3 4 0.0000000000 -0.0000000000
3 2 2 5 -0.0000000000 -0.0000000000
3 2 3 5 0.0000000000 -0.0000000000
3 2 1 6 0.0000000000 0.0000000000
3 2 3 6 0.0000000000 -0.0000000000
1 3 1 1 -0.0000000000 -0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 -0.0000000000
1 3 1 2 0.0000000000 -0.0000000000
1 3 2 2 0.0000000000 -0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000002 0.0000000000
1 3 1 4 0.0000000000 -0.0000000000
1 3 3 4 0.0000000002 -0.0000000000
1 3 2 5 -0.0000000000 -0.0000000000
1 3 3 5 -0.0000000000 -0.0000000000
1 3 1 6 0.0000000000 0.0000000000
1 3 3 6 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 -0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 -0.0000000000 0.0000000000
2 3 1 3 0.0000000000 0.0000000000
2 3 3 3 0.0000000002 0.0000000000
2 3 2 4 0.0000000000 0.0000000000
2 3 3 4 0.0000000002 -0.0000000000
2 3 1 5 -0.0000000000 -0.0000000000
2 3 3 5 0.0000000000 0.0000000000
2 3 2 6 -0.0000000000 -0.0000000000
2 3 3 6 0.0000000000 0.0000000000
3 3 1 1 0.0000000058 -0.0000000000
3 3 2 1 -0.0381879809 0.0000000000
3 3 3 1 0.0000000000 0.0000000000
3 3 1 2 0.0381879809 -0.0000000000
3 3 2 2 -0.0000000058 0.0000000000
3 3 3 2 -0.0000000000 -0.0000000000
3 3 1 3 0.0000000002 -0.0000000000
3 3 2 3 0.0000000002 -0.0000000000
3 3 3 3 0.0653244292 0.0000000000
3 3 1 4 0.0000000002 0.0000000000
3 3 2 4 0.0000000002 0.0000000000
3 3 3 4 -0.0000000030 0.0000000000
3 3 1 5 -0.0000000004 -0.0000000000
3 3 2 5 -0.0000000004 -0.0000000000
3 3 3 5 -0.0414950805 0.0000000000
3 3 1 6 -0.0000000004 -0.0000000000
3 3 2 6 -0.0000000004 -0.0000000000
3 3 3 6 0.0000000033 -0.0000000000
1 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 1 2 -0.0000000000 0.0000000000
1 4 2 2 0.0000000000 -0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000002 -0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000002 0.0000000000
1 4 1 5 0.0000000000 -0.0000000000
1 4 3 5 -0.0000000000 -0.0000000000
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 -0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 0.0000000000 -0.0000000000
2 4 3 1 -0.0000000000 -0.0000000000
2 4 1 2 0.0000000000 -0.0000000000
2 4 2 2 0.0000000000 -0.0000000000
2 4 2 3 0.0000000000 -0.0000000000
2 4 3 3 0.0000000002 -0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000002 0.0000000000
2 4 2 5 -0.0000000000 -0.0000000000
2 4 3 5 -0.0000000000 -0.0000000000
2 4 1 6 0.0000000000 0.0000000000
2 4 3 6 -0.0000000000 -0.0000000000
3 4 1 1 0.0381879809 0.0000000000
3 4 2 1 -0.0000000058 0.0000000000
3 4 3 1 -0.0000000000 -0.0000000000
3 4 1 2 0.0000000058 -0.0000000000
3 4 2 2 -0.0381879809 -0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 0.0000000002 0.0000000000
3 4 2 3 0.0000000002 0.0000000000
3 4 3 3 -0.0000000030 -0.0000000000
3 4 1 4 0.0000000002 -0.0000000000
3 4 2 4 0.0000000002 -0.0000000000
3 4 3 4 0.0653244292 0.0000000000
3 4 1 5 -0.0000000004 -0.0000000000
3 4 2 5 -0.0000000004 -0.0000000000
3 4 3 5 0.0000000033 -0.0000000000
3 4 1 6 -0.0000000004 -0.0000000000
3 4 2 6 -0.0000000004 -0.0000000000
3 4 3 6 -0.0414950805 0.0000000000
1 5 1 1 -0.0000000000 -0.0000000000
1 5 2 1 -0.0000000000 0.0000000000
1 5 3 1 -0.0000000000 0.0000000000
1 5 1 2 0.0000000000 0.0000000000
1 5 2 2 0.0000000000 -0.0000000000
1 5 2 3 -0.0000000000 0.0000000000
1 5 3 3 -0.0000000004 0.0000000000
1 5 1 4 0.0000000000 0.0000000000
1 5 3 4 -0.0000000004 0.0000000000
1 5 2 5 0.0000000000 0.0000000000
1 5 3 5 -0.0000000000 0.0000000000
1 5 1 6 0.0000000000 0.0000000000
1 5 3 6 -0.0000000000 0.0000000000
2 5 1 1 -0.0000000000 0.0000000000
2 5 2 1 -0.0000000000 -0.0000000000
2 5 1 2 0.0000000000 -0.0000000000
2 5 2 2 0.0000000000 -0.0000000000
2 5 3 2 -0.0000000000 0.0000000000
2 5 1 3 -0.0000000000 0.0000000000
2 5 3 3 -0.0000000004 0.0000000000
2 5 2 4 -0.0000000000 0.0000000000
2 5 3 4 -0.0000000004 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
2 5 3 5 0.0000000000 0.0000000000
2 5 2 6 0.0000000000 0.0000000000
2 5 3 6 0.0000000000 0.0000000000
3 5 1 1 -0.0000000000 0.0000000000
3 5 3 1 -0.0000000000 -0.0000000000
3 5 2 2 -0.0000000000 0.0000000000
3 5 3 2 0.0000000000 0.0000000000
3 5 1 3 -0.0000000000 0.0000000000
3 5 2 3 0.0000000000 -0.0000000000
3 5 3 3 -0.0414950805 -0.0000000000
3 5 1 4 -0.0000000000 0.0000000000
3 5 2 4 -0.0000000000 0.0000000000
3 5 3 4 0.0000000033 0.0000000000
3 5 1 5 -0.0000000000 0.0000000000
3 5 2 5 0.0000000000 0.0000000000
3 5 1 6 -0.0000000000 0.0000000000
3 5 2 6 0.0000000000 0.0000000000
3 5 3 6 0.0000000000 -0.0000000000
1 6 1 1 -0.0000000000 -0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 1 2 0.0000000000 -0.0000000000
1 6 2 2 0.0000000000 -0.0000000000
1 6 3 2 0.0000000000 -0.0000000000
1 6 1 3 0.0000000000 -0.0000000000
1 6 3 3 -0.0000000004 0.0000000000
1 6 2 4 0.0000000000 -0.0000000000
1 6 3 4 -0.0000000004 0.0000000000
1 6 1 5 0.0000000000 -0.0000000000
1 6 3 5 -0.0000000000 -0.0000000000
1 6 2 6 0.0000000000 0.0000000000
1 6 3 6 0.0000000000 0.0000000000
2 6 1 1 0.0000000000 0.0000000000
2 6 2 1 -0.0000000000 0.0000000000
2 6 3 1 0.0000000000 -0.0000000000
2 6 1 2 0.0000000000 -0.0000000000
2 6 2 2 0.0000000000 0.0000000000
2 6 2 3 -0.0000000000 0.0000000000
2 6 3 3 -0.0000000004 0.0000000000
2 6 1 4 0.0000000000 -0.0000000000
2 6 3 4 -0.0000000004 0.0000000000
2 6 2 5 0.0000000000 -0.0000000000
2 6 3 5 0.0000000000 -0.0000000000
2 6 1 6 0.0000000000 0.0000000000
2 6 3 6 0.0000000000 0.0000000000
3 6 2 1 0.0000000000 -0.0000000000
3 6 3 1 -0.0000000000 -0.0000000000
3 6 1 2 0.0000000000 -0.0000000000
3 6 3 2 0.0000000000 0.0000000000
3 6 1 3 0.0000000000 -0.0000000000
3 6 2 3 0.0000000000 -0.0000000000
3 6 3 3 0.0000000033 0.0000000000
3 6 1 4 -0.0000000000 -0.0000000000
3 6 2 4 -0.0000000000 0.0000000000
3 6 3 4 -0.0414950805 -0.0000000000
3 6 1 5 -0.0000000000 -0.0000000000
3 6 2 5 0.0000000000 -0.0000000000
3 6 3 5 0.0000000000 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 1.005387E-03 1.005387E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 2.206569E+02 2.206569E+02
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 6, nkpt: 1, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2528, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 3.60000000E+01, 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 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 5.8800000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.5000 0.5000 ngfft= 30 30 50
ecut(hartree)= 20.000 => boxcut(ratio)= 2.03079
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
Perturbation : displacement of atom 3 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: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1017.5853339671 -3.052E+02 2.022E+00 1.800E+06
ETOT 2 173.69701171603 -8.439E+02 9.683E-01 1.694E+05
ETOT 3 12.461378075798 -1.612E+02 1.030E-01 4.922E+03
ETOT 4 9.6448714880254 -2.817E+00 2.362E-03 3.853E+02
ETOT 5 9.4172461166719 -2.276E-01 8.844E-05 2.127E+01
ETOT 6 9.4067637979717 -1.048E-02 3.965E-06 1.518E-01
ETOT 7 9.4067176029068 -4.620E-05 6.234E-08 3.806E-03
ETOT 8 9.4067158958018 -1.707E-06 8.953E-10 8.899E-05
ETOT 9 9.4067158327293 -6.307E-08 4.553E-11 1.530E-06
ETOT 10 9.4067158316502 -1.079E-09 8.835E-13 7.381E-08
ETOT 11 9.4067158316397 -1.046E-11 2.538E-14 1.038E-09
At SCF step 11 vres2 = 1.04E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.325E-16; max= 25.383E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.67969238E+03 eigvalue= -8.15095998E+01 local= -1.47271690E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.36693301E+03 Hartree= 5.11568366E+02 xc= -1.18992651E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.95314314E+02 enl1= -1.25977882E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.31335592E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.11289455E+02 fr.nonlo= 6.11049749E+02 Ewald= 3.07535493E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.26168169E+02 frxc 2 = 1.19056103E+02
Resulting in :
2DEtotal= 0.9406715832E+01 Ha. Also 2DEtotal= 0.255969755357E+03 eV
(2DErelax= -1.3133559161E+03 Ha. 2DEnonrelax= 1.3227626319E+03 Ha)
( non-var. 2DEtotal : 9.4067184180E+00 Ha)
================================================================================
---- 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 3 3 0.0000004667 -0.0000000000
2 1 3 3 -3.2077905963 0.0000000000
3 1 3 3 0.0000000017 -0.0000000000
1 2 3 3 3.2077903323 -0.0000000000
2 2 3 3 -0.0000004739 0.0000000000
3 2 3 3 -0.0000000024 -0.0000000000
1 3 3 3 0.0000000140 -0.0000000000
2 3 3 3 0.0000000228 0.0000000000
3 3 1 1 0.0000004667 0.0000000000
3 3 2 1 -3.2077905963 -0.0000000000
3 3 3 1 0.0000000017 0.0000000000
3 3 1 2 3.2077903323 0.0000000000
3 3 2 2 -0.0000004739 -0.0000000000
3 3 3 2 -0.0000000024 0.0000000000
3 3 1 3 0.0000000140 0.0000000000
3 3 2 3 0.0000000228 -0.0000000000
3 3 3 3 9.4067184180 0.0000000000
3 3 1 4 0.0000000170 -0.0000000000
3 3 2 4 0.0000000148 0.0000000000
3 3 3 4 -0.0000004139 0.0000000000
3 3 1 5 -0.0000000294 -0.0000000000
3 3 2 5 -0.0000000318 0.0000000000
3 3 3 5 -5.9752915863 0.0000000000
3 3 1 6 -0.0000000316 0.0000000000
3 3 2 6 -0.0000000283 -0.0000000000
3 3 3 6 0.0000004607 -0.0000000000
1 4 3 3 0.0000000170 0.0000000000
2 4 3 3 0.0000000148 -0.0000000000
3 4 3 3 -0.0000004139 -0.0000000000
1 5 3 3 -0.0000000294 0.0000000000
2 5 3 3 -0.0000000318 -0.0000000000
3 5 3 3 -5.9752915863 -0.0000000000
1 6 3 3 -0.0000000316 -0.0000000000
2 6 3 3 -0.0000000283 0.0000000000
3 6 3 3 0.0000004607 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 3 3 0.0000000056 -0.0000000000
2 1 3 3 -0.0381879833 0.0000000000
3 1 3 3 0.0000000000 -0.0000000000
1 2 3 3 0.0381879801 -0.0000000000
2 2 3 3 -0.0000000056 0.0000000000
3 2 3 3 -0.0000000000 -0.0000000000
1 3 3 3 0.0000000002 -0.0000000000
2 3 3 3 0.0000000003 0.0000000000
3 3 1 1 0.0000000056 0.0000000000
3 3 2 1 -0.0381879833 -0.0000000000
3 3 3 1 0.0000000000 0.0000000000
3 3 1 2 0.0381879801 0.0000000000
3 3 2 2 -0.0000000056 -0.0000000000
3 3 3 2 -0.0000000000 0.0000000000
3 3 1 3 0.0000000002 0.0000000000
3 3 2 3 0.0000000003 -0.0000000000
3 3 3 3 0.0653244335 0.0000000000
3 3 1 4 0.0000000002 -0.0000000000
3 3 2 4 0.0000000002 0.0000000000
3 3 3 4 -0.0000000029 0.0000000000
3 3 1 5 -0.0000000003 -0.0000000000
3 3 2 5 -0.0000000004 0.0000000000
3 3 3 5 -0.0414950805 0.0000000000
3 3 1 6 -0.0000000004 0.0000000000
3 3 2 6 -0.0000000003 -0.0000000000
3 3 3 6 0.0000000032 -0.0000000000
1 4 3 3 0.0000000002 0.0000000000
2 4 3 3 0.0000000002 -0.0000000000
3 4 3 3 -0.0000000029 -0.0000000000
1 5 3 3 -0.0000000003 0.0000000000
2 5 3 3 -0.0000000004 -0.0000000000
3 5 3 3 -0.0414950805 -0.0000000000
1 6 3 3 -0.0000000004 -0.0000000000
2 6 3 3 -0.0000000003 0.0000000000
3 6 3 3 0.0000000032 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 1.005387E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 2.206569E+02
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 6, nkpt: 1, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2495, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 3.60000000E+01, 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 5.8800000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 50
ecut(hartree)= 20.000 => boxcut(ratio)= 2.06971
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t21o_DS1_WFK
================================================================================
prteigrs : about to open file t21o_DS12_EIG
Non-SCF case, kpt 1 ( 0.10000 0.10000 0.20000), residuals and eigenvalues=
5.95E-18 7.39E-18 4.27E-18 2.05E-18 6.47E-18 6.55E-18 6.07E-18 5.33E-18
9.13E-18 1.49E-18 3.75E-18 6.48E-18 2.73E-18 4.96E-18 9.56E-18 3.52E-18
4.69E-18 4.28E-18
-6.9527E-01 -6.5388E-01 -3.5595E-01 -3.0644E-01 -1.0028E-01 -1.1393E-02
-1.2258E-03 1.2283E-03 5.7931E-02 7.0334E-02 8.8800E-02 9.8241E-02
1.0525E-01 1.1605E-01 1.4451E-01 1.4464E-01 1.8073E-01 2.1476E-01
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 12.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8800000E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.557E-18, diffor: 0.000E+00, }
etotal : -8.86013270E+01
entropy : 0.00000000E+00
fermie : 2.04383081E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, F]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, F]
- [ 0.0000E+00, 5.0000E-01, 6.4636E-01, Cl]
- [ 5.0000E-01, 0.0000E+00, -6.4636E-01, Cl]
- [ 0.0000E+00, 5.0000E-01, 2.0873E-01, Pb]
- [ 5.0000E-01, 0.0000E+00, -2.0873E-01, Pb]
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 7.13879140
2 2.00000 7.13879140
3 2.00000 5.18218225
4 2.00000 5.18218225
5 2.00000 1.04985398
6 2.00000 1.04985398
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.553E-19; max= 95.571E-19
reduced coordinates (array xred) for 6 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.000000000000 0.500000000000 0.646364491690
0.500000000000 0.000000000000 -0.646364491690
0.000000000000 0.500000000000 0.208727336630
0.500000000000 0.000000000000 -0.208727336630
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.85212023006500 1.85212023006500 0.00000000000000
3 0.00000000000000 1.85212023006500 4.10449628933050
4 1.85212023006500 0.00000000000000 -4.10449628933050
5 0.00000000000000 1.85212023006500 1.32544499225146
6 1.85212023006500 0.00000000000000 -1.32544499225146
length scales= 7.000000000000 7.000000000000 12.000000000000 bohr
= 3.704240460130 3.704240460130 6.350126503080 angstroms
prteigrs : about to open file t21o_DS12_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 18, wtk= 1.00000, kpt= 0.1000 0.1000 0.2000 (reduced coord)
-0.69527 -0.65388 -0.35595 -0.30644 -0.10028 -0.01139 -0.00123 0.00123
0.05793 0.07033 0.08880 0.09824 0.10525 0.11605 0.14451 0.14464
0.18073 0.21476
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 6, nkpt: 1, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2495, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 3.60000000E+01, 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 12.
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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 5.8800000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.1000 0.1000 0.2000 ngfft= 30 30 50
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05325
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.100000 0.100000 0.200000
Perturbation : displacement of atom 3 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 4038.9888530655 2.582E+03 2.241E+00 6.196E+07
ETOT 2 921.49559036113 -3.117E+03 1.084E+00 3.830E+06
ETOT 3 166.16594832319 -7.553E+02 1.811E-01 1.294E+06
ETOT 4 35.484049355077 -1.307E+02 4.656E-02 1.010E+05
ETOT 5 4.1138074589308 -3.137E+01 7.267E-03 1.894E+03
ETOT 6 3.7530331985179 -3.608E-01 1.416E-04 8.394E+01
ETOT 7 3.7255079680838 -2.753E-02 5.523E-06 1.414E+00
ETOT 8 3.7243294725491 -1.178E-03 3.707E-07 2.011E-01
ETOT 9 3.7242577138432 -7.176E-05 2.742E-08 7.722E-02
ETOT 10 3.7242469422766 -1.077E-05 3.831E-09 4.641E-03
ETOT 11 3.7242460837140 -8.586E-07 2.230E-10 1.324E-03
ETOT 12 3.7242460070188 -7.670E-08 2.180E-11 4.400E-05
ETOT 13 3.7242460049411 -2.078E-09 6.063E-13 7.426E-06
ETOT 14 3.7242460046105 -3.306E-10 8.946E-14 1.017E-06
ETOT 15 3.7242460044675 -1.430E-10 2.412E-14 6.644E-08
ETOT 16 3.7242460044466 -2.092E-11 1.224E-15 3.707E-09
At SCF step 16 vres2 = 3.71E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.718E-17; max= 12.242E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.62596592E+03 eigvalue= -8.07686417E+01 local= -1.41064689E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.67339913E+03 Hartree= 6.56339774E+02 xc= -1.21173984E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.83137510E+02 enl1= -1.23230826E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.45285371E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.11289455E+02 fr.nonlo= 6.11049749E+02 Ewald= 4.41350814E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.26168169E+02 frxc 2 = 1.19056103E+02
Resulting in :
2DEtotal= 0.3724246004E+01 Ha. Also 2DEtotal= 0.101341887616E+03 eV
(2DErelax= -1.4528537069E+03 Ha. 2DEnonrelax= 1.4565779529E+03 Ha)
( non-var. 2DEtotal : 3.7242569067E+00 Ha)
================================================================================
---- 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 3 3 0.2665963779 0.3143840420
1 1 3 4 0.6766204610 -0.0375900882
2 1 3 3 0.5694923511 -0.3672965082
2 1 3 4 0.0308906969 -0.4110434520
3 1 3 3 0.1650876162 1.6430793132
3 1 3 4 -0.8322191015 -1.4263151536
1 2 3 3 0.6766204610 0.0375900882
1 2 3 4 0.2665963779 -0.3143840420
2 2 3 3 0.0308906969 0.4110434520
2 2 3 4 0.5694923511 0.3672965082
3 2 3 3 -0.8322191015 1.4263151536
3 2 3 4 0.1650876162 -1.6430793132
1 3 3 3 -0.4163985078 -1.2315675869
1 3 3 4 0.0411101317 0.0768199611
2 3 3 3 -0.4163985078 -1.2315675869
2 3 3 4 0.0411101317 0.0768199611
3 3 1 1 0.2665963779 -0.3143840420
3 3 2 1 0.5694923511 0.3672965082
3 3 3 1 0.1650876162 -1.6430793132
3 3 1 2 0.6766204610 -0.0375900882
3 3 2 2 0.0308906969 -0.4110434520
3 3 3 2 -0.8322191015 -1.4263151536
3 3 1 3 -0.4163985078 1.2315675869
3 3 2 3 -0.4163985078 1.2315675869
3 3 3 3 3.7242569067 -0.0000000000
3 3 1 4 0.0411101317 0.0768199611
3 3 2 4 0.0411101317 0.0768199611
3 3 3 4 0.1128629671 -1.6249691078
3 3 1 5 -0.5102318704 0.4683505273
3 3 2 5 -0.5102318704 0.4683505273
3 3 3 5 -6.7765429517 2.6302741080
3 3 1 6 -0.2074745738 0.4077690995
3 3 2 6 -0.2074745738 0.4077690995
3 3 3 6 1.0909210023 3.7665140459
1 4 3 3 0.0411101317 -0.0768199611
1 4 3 4 -0.4163985078 1.2315675869
2 4 3 3 0.0411101317 -0.0768199611
2 4 3 4 -0.4163985078 1.2315675869
3 4 1 1 0.6766204610 0.0375900882
3 4 2 1 0.0308906969 0.4110434520
3 4 3 1 -0.8322191015 1.4263151536
3 4 1 2 0.2665963779 0.3143840420
3 4 2 2 0.5694923511 -0.3672965082
3 4 3 2 0.1650876162 1.6430793132
3 4 1 3 0.0411101317 -0.0768199611
3 4 2 3 0.0411101317 -0.0768199611
3 4 3 3 0.1128629671 1.6249691078
3 4 1 4 -0.4163985078 -1.2315675869
3 4 2 4 -0.4163985078 -1.2315675869
3 4 3 4 3.7242569067 0.0000000000
3 4 1 5 -0.2074745738 -0.4077690995
3 4 2 5 -0.2074745738 -0.4077690995
3 4 3 5 1.0909210023 -3.7665140459
3 4 1 6 -0.5102318704 -0.4683505273
3 4 2 6 -0.5102318704 -0.4683505273
3 4 3 6 -6.7765429517 -2.6302741080
1 5 3 3 -0.5102318704 -0.4683505273
1 5 3 4 -0.2074745738 0.4077690995
2 5 3 3 -0.5102318704 -0.4683505273
2 5 3 4 -0.2074745738 0.4077690995
3 5 3 3 -6.7765429517 -2.6302741080
3 5 3 4 1.0909210023 3.7665140459
1 6 3 3 -0.2074745738 -0.4077690995
1 6 3 4 -0.5102318704 0.4683505273
2 6 3 3 -0.2074745738 -0.4077690995
2 6 3 4 -0.5102318704 0.4683505273
3 6 3 3 1.0909210023 -3.7665140459
3 6 3 4 -6.7765429517 2.6302741080
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 3 3 0.0031737664 0.0037426672
1 1 3 4 0.0080550055 -0.0004475010
2 1 3 3 0.0067796708 -0.0043725775
2 1 3 4 0.0003677464 -0.0048933744
3 1 3 3 0.0011464418 0.0114102730
3 1 3 4 -0.0057792993 -0.0099049663
1 2 3 3 0.0080550055 0.0004475010
1 2 3 4 0.0031737664 -0.0037426672
2 2 3 3 0.0003677464 0.0048933744
2 2 3 4 0.0067796708 0.0043725775
3 2 3 3 -0.0057792993 0.0099049663
3 2 3 4 0.0011464418 -0.0114102730
1 3 3 3 -0.0049571251 -0.0146615189
1 3 3 4 0.0004894063 0.0009145233
2 3 3 3 -0.0049571251 -0.0146615189
2 3 3 4 0.0004894063 0.0009145233
3 3 1 1 0.0031737664 -0.0037426672
3 3 2 1 0.0067796708 0.0043725775
3 3 3 1 0.0011464418 -0.0114102730
3 3 1 2 0.0080550055 -0.0004475010
3 3 2 2 0.0003677464 -0.0048933744
3 3 3 2 -0.0057792993 -0.0099049663
3 3 1 3 -0.0049571251 0.0146615189
3 3 2 3 -0.0049571251 0.0146615189
3 3 3 3 0.0258628952 -0.0000000000
3 3 1 4 0.0004894063 0.0009145233
3 3 2 4 0.0004894063 0.0009145233
3 3 3 4 0.0007837706 -0.0112845077
3 3 1 5 -0.0060741889 0.0055756015
3 3 2 5 -0.0060741889 0.0055756015
3 3 3 5 -0.0470593261 0.0182657924
3 3 1 6 -0.0024699354 0.0048543940
3 3 2 6 -0.0024699354 0.0048543940
3 3 3 6 0.0075758403 0.0261563475
1 4 3 3 0.0004894063 -0.0009145233
1 4 3 4 -0.0049571251 0.0146615189
2 4 3 3 0.0004894063 -0.0009145233
2 4 3 4 -0.0049571251 0.0146615189
3 4 1 1 0.0080550055 0.0004475010
3 4 2 1 0.0003677464 0.0048933744
3 4 3 1 -0.0057792993 0.0099049663
3 4 1 2 0.0031737664 0.0037426672
3 4 2 2 0.0067796708 -0.0043725775
3 4 3 2 0.0011464418 0.0114102730
3 4 1 3 0.0004894063 -0.0009145233
3 4 2 3 0.0004894063 -0.0009145233
3 4 3 3 0.0007837706 0.0112845077
3 4 1 4 -0.0049571251 -0.0146615189
3 4 2 4 -0.0049571251 -0.0146615189
3 4 3 4 0.0258628952 0.0000000000
3 4 1 5 -0.0024699354 -0.0048543940
3 4 2 5 -0.0024699354 -0.0048543940
3 4 3 5 0.0075758403 -0.0261563475
3 4 1 6 -0.0060741889 -0.0055756015
3 4 2 6 -0.0060741889 -0.0055756015
3 4 3 6 -0.0470593261 -0.0182657924
1 5 3 3 -0.0060741889 -0.0055756015
1 5 3 4 -0.0024699354 0.0048543940
2 5 3 3 -0.0060741889 -0.0055756015
2 5 3 4 -0.0024699354 0.0048543940
3 5 3 3 -0.0470593261 -0.0182657924
3 5 3 4 0.0075758403 0.0261563475
1 6 3 3 -0.0024699354 -0.0048543940
1 6 3 4 -0.0060741889 0.0055756015
2 6 3 3 -0.0024699354 -0.0048543940
2 6 3 4 -0.0060741889 0.0055756015
3 6 3 3 0.0075758403 -0.0261563475
3 6 3 4 -0.0470593261 0.0182657924
Phonon wavevector (reduced coordinates) : 0.10000 0.10000 0.20000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 4.745093E-04 7.584350E-04
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 1.041428E+02 1.664572E+02
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 6, nkpt: 1, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2495, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 3.60000000E+01, 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 12.
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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
Unit cell volume ucvol= 5.8800000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.1000 0.1000 0.2000 ngfft= 30 30 50
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05325
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.100000 0.100000 0.200000
Perturbation : displacement of atom 3 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: 14, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 4039.0051144391 2.582E+03 2.241E+00 6.196E+07
ETOT 2 921.54273365167 -3.117E+03 1.084E+00 3.830E+06
ETOT 3 166.19091806869 -7.554E+02 1.798E-01 1.294E+06
ETOT 4 35.488111884170 -1.307E+02 4.656E-02 1.009E+05
ETOT 5 4.1140933263829 -3.137E+01 7.263E-03 1.894E+03
ETOT 6 3.7534202805504 -3.607E-01 1.418E-04 8.414E+01
ETOT 7 3.7256675908767 -2.775E-02 5.870E-06 1.509E+00
ETOT 8 3.7245453486045 -1.122E-03 5.072E-07 3.647E-01
ETOT 9 3.7242571378651 -2.882E-04 9.893E-08 6.329E-02
ETOT 10 3.7242467041030 -1.043E-05 3.303E-09 2.563E-03
ETOT 11 3.7242462382937 -4.658E-07 2.385E-10 1.054E-03
ETOT 12 3.7242460318099 -2.065E-07 6.853E-11 2.277E-04
ETOT 13 3.7242460077056 -2.410E-08 8.461E-12 2.416E-05
ETOT 14 3.7242460048086 -2.897E-09 4.154E-13 2.326E-06
ETOT 15 3.7242460045872 -2.215E-10 6.515E-14 2.775E-07
ETOT 16 3.7242460045678 -1.933E-11 4.662E-15 3.699E-08
ETOT 17 3.7242460045722 4.320E-12 4.856E-16 2.104E-09
At SCF step 17 vres2 = 2.10E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.952E-17; max= 48.565E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.62596593E+03 eigvalue= -8.07686423E+01 local= -1.41064690E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.67339915E+03 Hartree= 6.56339781E+02 xc= -1.21173984E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.83137511E+02 enl1= -1.23230826E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.45285371E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.11289455E+02 fr.nonlo= 6.11049749E+02 Ewald= 4.41350814E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.26168169E+02 frxc 2 = 1.19056103E+02
Resulting in :
2DEtotal= 0.3724246005E+01 Ha. Also 2DEtotal= 0.101341887619E+03 eV
(2DErelax= -1.4528537069E+03 Ha. 2DEnonrelax= 1.4565779529E+03 Ha)
( non-var. 2DEtotal : 3.7242525731E+00 Ha)
================================================================================
---- 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 3 3 0.2665954886 0.3143845142
2 1 3 3 0.5694915344 -0.3672959411
3 1 3 3 0.1650883781 1.6430792674
1 2 3 3 0.6766195160 0.0375898298
2 2 3 3 0.0308897057 0.4110431587
3 2 3 3 -0.8322179526 1.4263156240
1 3 3 3 -0.4163984445 -1.2315679299
2 3 3 3 -0.4163986446 -1.2315678020
3 3 1 1 0.2665954886 -0.3143845142
3 3 2 1 0.5694915344 0.3672959411
3 3 3 1 0.1650883781 -1.6430792674
3 3 1 2 0.6766195160 -0.0375898298
3 3 2 2 0.0308897057 -0.4110431587
3 3 3 2 -0.8322179526 -1.4263156240
3 3 1 3 -0.4163984445 1.2315679299
3 3 2 3 -0.4163986446 1.2315678020
3 3 3 3 3.7242525731 -0.0000000000
3 3 1 4 0.0411103202 0.0768192651
3 3 2 4 0.0411103026 0.0768194414
3 3 3 4 0.1128614828 -1.6249688799
3 3 1 5 -0.5102320862 0.4683505283
3 3 2 5 -0.5102320871 0.4683504094
3 3 3 5 -6.7765426740 2.6302750014
3 3 1 6 -0.2074747132 0.4077690094
3 3 2 6 -0.2074747456 0.4077691535
3 3 3 6 1.0909208985 3.7665129561
1 4 3 3 0.0411103202 -0.0768192651
2 4 3 3 0.0411103026 -0.0768194414
3 4 3 3 0.1128614828 1.6249688799
1 5 3 3 -0.5102320862 -0.4683505283
2 5 3 3 -0.5102320871 -0.4683504094
3 5 3 3 -6.7765426740 -2.6302750014
1 6 3 3 -0.2074747132 -0.4077690094
2 6 3 3 -0.2074747456 -0.4077691535
3 6 3 3 1.0909208985 -3.7665129561
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 3 3 0.0031737558 0.0037426728
2 1 3 3 0.0067796611 -0.0043725707
3 1 3 3 0.0011464471 0.0114102727
1 2 3 3 0.0080549942 0.0004474980
2 2 3 3 0.0003677346 0.0048933709
3 2 3 3 -0.0057792913 0.0099049696
1 3 3 3 -0.0049571243 -0.0146615230
2 3 3 3 -0.0049571267 -0.0146615215
3 3 1 1 0.0031737558 -0.0037426728
3 3 2 1 0.0067796611 0.0043725707
3 3 3 1 0.0011464471 -0.0114102727
3 3 1 2 0.0080549942 -0.0004474980
3 3 2 2 0.0003677346 -0.0048933709
3 3 3 2 -0.0057792913 -0.0099049696
3 3 1 3 -0.0049571243 0.0146615230
3 3 2 3 -0.0049571267 0.0146615215
3 3 3 3 0.0258628651 -0.0000000000
3 3 1 4 0.0004894086 0.0009145151
3 3 2 4 0.0004894084 0.0009145172
3 3 3 4 0.0007837603 -0.0112845061
3 3 1 5 -0.0060741915 0.0055756015
3 3 2 5 -0.0060741915 0.0055756001
3 3 3 5 -0.0470593241 0.0182657986
3 3 1 6 -0.0024699371 0.0048543930
3 3 2 6 -0.0024699374 0.0048543947
3 3 3 6 0.0075758396 0.0261563400
1 4 3 3 0.0004894086 -0.0009145151
2 4 3 3 0.0004894084 -0.0009145172
3 4 3 3 0.0007837603 0.0112845061
1 5 3 3 -0.0060741915 -0.0055756015
2 5 3 3 -0.0060741915 -0.0055756001
3 5 3 3 -0.0470593241 -0.0182657986
1 6 3 3 -0.0024699371 -0.0048543930
2 6 3 3 -0.0024699374 -0.0048543947
3 6 3 3 0.0075758396 -0.0261563400
Phonon wavevector (reduced coordinates) : 0.10000 0.10000 0.20000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 6.326064E-04
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 1.388411E+02
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.0000000000E+00 7.0000000000E+00 1.2000000000E+01 Bohr
amu 1.89984032E+01 3.54527000E+01 2.07200000E+02
asr 0
chneut 0
diemac 6.00000000E+00
ecut 2.00000000E+01 Hartree
etotal1 -8.8601327035E+01
etotal3 9.4067158315E+00
etotal4 9.4067158316E+00
etotal13 3.7242460044E+00
etotal14 3.7242460046E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 6.0526281145E-02
-0.0000000000E+00 -0.0000000000E+00 -6.0526281145E-02
-0.0000000000E+00 -0.0000000000E+00 4.4835422273E-02
-0.0000000000E+00 -0.0000000000E+00 -4.4835422273E-02
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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 0
getden4 0
getden12 1
getden13 0
getden14 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk12 1
getwfk13 1
getwfk14 1
getwfq1 0
getwfq2 0
getwfq3 2
getwfq4 2
getwfq12 0
getwfq13 12
getwfq14 12
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
iscf12 -2
iscf13 7
iscf14 7
istwfk1 2
istwfk2 9
istwfk3 1
istwfk4 1
istwfk12 0
istwfk13 1
istwfk14 1
jdtset 1 2 3 4 12 13 14
kptopt 0
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 6
nband 18
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
nbdbuf12 2
nbdbuf13 0
nbdbuf14 0
ndtset 7
ngfft 30 30 50
nkpt 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt12 1
nqpt13 1
nqpt14 1
nstep 100
nsym1 16
nsym2 16
nsym3 16
nsym4 1
nsym12 16
nsym13 16
nsym14 1
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 1
optdriver12 0
optdriver13 1
optdriver14 1
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 1
prtpot12 0
prtpot13 1
prtpot14 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 5.00000000E-01 5.00000000E-01 5.00000000E-01
qpt3 5.00000000E-01 5.00000000E-01 5.00000000E-01
qpt4 5.00000000E-01 5.00000000E-01 5.00000000E-01
qpt12 1.00000000E-01 1.00000000E-01 2.00000000E-01
qpt13 1.00000000E-01 1.00000000E-01 2.00000000E-01
qpt14 1.00000000E-01 1.00000000E-01 2.00000000E-01
rfatpol 3 3
rfdir 0 0 1
rfphon1 0
rfphon2 0
rfphon3 1
rfphon4 1
rfphon12 0
rfphon13 1
rfphon14 1
spgroup1 129
spgroup2 129
spgroup3 129
spgroup4 1
spgroup12 129
spgroup13 129
spgroup14 1
strten1 1.2740140418E-03 1.2740140418E-03 2.9819792651E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm3 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm4 1
symafm12 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm13 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm14 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel4 1 0 0 0 1 0 0 0 1
symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel13 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
symrel14 1 0 0 0 1 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons13 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons14 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-12
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-08
tolvrs4 1.00000000E-08
tolvrs12 0.00000000E+00
tolvrs13 1.00000000E-08
tolvrs14 1.00000000E-08
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-17
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr12 1.00000000E-17
tolwfr13 0.00000000E+00
tolwfr14 0.00000000E+00
typat 1 1 2 2 3 3
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.8521202301E+00 1.8521202301E+00 0.0000000000E+00
0.0000000000E+00 1.8521202301E+00 4.1044962893E+00
1.8521202301E+00 0.0000000000E+00 -4.1044962893E+00
0.0000000000E+00 1.8521202301E+00 1.3254449923E+00
1.8521202301E+00 0.0000000000E+00 -1.3254449923E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5000000000E+00 3.5000000000E+00 0.0000000000E+00
0.0000000000E+00 3.5000000000E+00 7.7563739003E+00
3.5000000000E+00 0.0000000000E+00 -7.7563739003E+00
0.0000000000E+00 3.5000000000E+00 2.5047280396E+00
3.5000000000E+00 0.0000000000E+00 -2.5047280396E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 6.4636449169E-01
5.0000000000E-01 0.0000000000E+00 -6.4636449169E-01
0.0000000000E+00 5.0000000000E-01 2.0872733663E-01
5.0000000000E-01 0.0000000000E+00 -2.0872733663E-01
znucl 9.00000 17.00000 82.00000
================================================================================
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] 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
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] 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= 9.7 wall= 9.8
================================================================================
Calculation completed.
.Delivered 29 WARNINGs and 19 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9.7 wall= 9.8
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