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abinit/tests/tutorespfn/Refs/teph_tdep_legacy_3.abo

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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 19h03 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_teph_tdep_legacy_3/teph_tdep_legacy_3.abi
- output file -> teph_tdep_legacy_3.abo
- root for input files -> teph_tdep_legacy_3i
- root for output files -> teph_tdep_legacy_3o
DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 7.626 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 12 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 5.224 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 13 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 13 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 821
nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 8.620 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 21 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 7.626 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 22 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 806 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 5.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.183 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 23 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 23 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 821
nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 9.671 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 31 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 7.626 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 32 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 5.224 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 33 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 33 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 821
nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 9.671 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 41 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 41.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 7.626 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 42 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 42.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 817 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 5.217 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.199 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 43 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 43 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 821
nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 9.671 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 51 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 51.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 7.626 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 52 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 52.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 806 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 5.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.183 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 53 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 53 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 821
nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 9.671 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 61 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 61.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 7.626 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 62 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 62.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 817 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 5.217 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.199 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 63 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 63 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 821
nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 9.671 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 71 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 71.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 7.626 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 72 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 72.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 5.224 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 73 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 73 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 821
nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 9.671 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 81 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 81.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 821 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 7.626 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 82 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 82.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 4
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
mpw = 817 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 5.217 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.199 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 83 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 83 (RF).
intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 821
nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 9.671 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.205 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.6750000000E+00 6.6750000000E+00 6.6750000000E+00 Bohr
amu 1.20110000E+01
diemac 6.00000000E+00
ecut 3.70000000E+01 Hartree
elph2_imagden 3.67493254E-03 Hartree
enunit 2
- fftalg 512
getden11 0
getden12 -1
getden13 0
getden21 0
getden22 -1
getden23 0
getden31 0
getden32 -1
getden33 0
getden41 0
getden42 -1
getden43 0
getden51 0
getden52 -1
getden53 0
getden61 0
getden62 -1
getden63 0
getden71 0
getden72 -1
getden73 0
getden81 0
getden82 -1
getden83 0
getwfk11 0
getwfk12 0
getwfk13 -2
getwfk21 0
getwfk22 0
getwfk23 -2
getwfk31 0
getwfk32 0
getwfk33 -2
getwfk41 0
getwfk42 0
getwfk43 -2
getwfk51 0
getwfk52 0
getwfk53 -2
getwfk61 0
getwfk62 0
getwfk63 -2
getwfk71 0
getwfk72 0
getwfk73 -2
getwfk81 0
getwfk82 0
getwfk83 -2
getwfq11 0
getwfq12 0
getwfq13 -1
getwfq21 0
getwfq22 0
getwfq23 -1
getwfq31 0
getwfq32 0
getwfq33 -1
getwfq41 0
getwfq42 0
getwfq43 -1
getwfq51 0
getwfq52 0
getwfq53 -1
getwfq61 0
getwfq62 0
getwfq63 -1
getwfq71 0
getwfq72 0
getwfq73 -1
getwfq81 0
getwfq82 0
getwfq83 -1
ieig2rf11 0
ieig2rf12 0
ieig2rf13 5
ieig2rf21 0
ieig2rf22 0
ieig2rf23 5
ieig2rf31 0
ieig2rf32 0
ieig2rf33 5
ieig2rf41 0
ieig2rf42 0
ieig2rf43 5
ieig2rf51 0
ieig2rf52 0
ieig2rf53 5
ieig2rf61 0
ieig2rf62 0
ieig2rf63 5
ieig2rf71 0
ieig2rf72 0
ieig2rf73 5
ieig2rf81 0
ieig2rf82 0
ieig2rf83 5
iscf11 7
iscf12 -2
iscf13 7
iscf21 7
iscf22 -2
iscf23 7
iscf31 7
iscf32 -2
iscf33 7
iscf41 7
iscf42 -2
iscf43 7
iscf51 7
iscf52 -2
iscf53 7
iscf61 7
iscf62 -2
iscf63 7
iscf71 7
iscf72 -2
iscf73 7
iscf81 7
iscf82 -2
iscf83 7
istwfk11 1 1 1 1 1 1 1 1
istwfk12 1 1 1 1 1 1 1 1
istwfk13 1 1 1 1 1 1 1 1
istwfk21 1 1 1 1 1 1 1 1
istwfk22 0 0 0 0 0 0 0 0
istwfk23 1 1 1 1 1 1 1 1
istwfk31 1 1 1 1 1 1 1 1
istwfk32 1 0 1 0 1 0 1 0
istwfk33 1 1 1 1 1 1 1 1
istwfk41 1 1 1 1 1 1 1 1
istwfk42 0 0 0 0 0 0 0 0
istwfk43 1 1 1 1 1 1 1 1
istwfk51 1 1 1 1 1 1 1 1
istwfk52 0 0 0 0 0 0 0 0
istwfk53 1 1 1 1 1 1 1 1
istwfk61 1 1 1 1 1 1 1 1
istwfk62 0 0 0 0 0 0 0 0
istwfk63 1 1 1 1 1 1 1 1
istwfk71 1 1 1 1 1 1 1 1
istwfk72 1 0 0 0 1 0 0 0
istwfk73 1 1 1 1 1 1 1 1
istwfk81 1 1 1 1 1 1 1 1
istwfk82 0 0 0 0 0 0 0 0
istwfk83 1 1 1 1 1 1 1 1
ixc -1012
jdtset 11 12 13 21 22 23 31 32 33 41
42 43 51 52 53 61 62 63 71 72
73 81 82 83
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt11 1
kptopt12 3
kptopt13 3
kptopt21 1
kptopt22 3
kptopt23 3
kptopt31 1
kptopt32 3
kptopt33 3
kptopt41 1
kptopt42 3
kptopt43 3
kptopt51 1
kptopt52 3
kptopt53 3
kptopt61 1
kptopt62 3
kptopt63 3
kptopt71 1
kptopt72 3
kptopt73 3
kptopt81 1
kptopt82 3
kptopt83 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 9.43987553E+00
P mkmem 8
P mkqmem 8
P mk1mem 8
natom 2
nband 12
nbdbuf11 0
nbdbuf12 2
nbdbuf13 2
nbdbuf21 0
nbdbuf22 2
nbdbuf23 2
nbdbuf31 0
nbdbuf32 2
nbdbuf33 2
nbdbuf41 0
nbdbuf42 2
nbdbuf43 2
nbdbuf51 0
nbdbuf52 2
nbdbuf53 2
nbdbuf61 0
nbdbuf62 2
nbdbuf63 2
nbdbuf71 0
nbdbuf72 2
nbdbuf73 2
nbdbuf81 0
nbdbuf82 2
nbdbuf83 2
ndtset 24
ngfft 27 27 27
nkpt 8
nqpt11 0
nqpt12 1
nqpt13 1
nqpt21 0
nqpt22 1
nqpt23 1
nqpt31 0
nqpt32 1
nqpt33 1
nqpt41 0
nqpt42 1
nqpt43 1
nqpt51 0
nqpt52 1
nqpt53 1
nqpt61 0
nqpt62 1
nqpt63 1
nqpt71 0
nqpt72 1
nqpt73 1
nqpt81 0
nqpt82 1
nqpt83 1
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver11 0
optdriver12 0
optdriver13 1
optdriver21 0
optdriver22 0
optdriver23 1
optdriver31 0
optdriver32 0
optdriver33 1
optdriver41 0
optdriver42 0
optdriver43 1
optdriver51 0
optdriver52 0
optdriver53 1
optdriver61 0
optdriver62 0
optdriver63 1
optdriver71 0
optdriver72 0
optdriver73 1
optdriver81 0
optdriver82 0
optdriver83 1
prtpot11 0
prtpot12 0
prtpot13 1
prtpot21 0
prtpot22 0
prtpot23 1
prtpot31 0
prtpot32 0
prtpot33 1
prtpot41 0
prtpot42 0
prtpot43 1
prtpot51 0
prtpot52 0
prtpot53 1
prtpot61 0
prtpot62 0
prtpot63 1
prtpot71 0
prtpot72 0
prtpot73 1
prtpot81 0
prtpot82 0
prtpot83 1
qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt21 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt22 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt23 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt31 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt32 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt33 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt41 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt42 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt43 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt51 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt52 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt53 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt61 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt62 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt63 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt71 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt72 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt73 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt81 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt82 -2.50000000E-01 5.00000000E-01 2.50000000E-01
qpt83 -2.50000000E-01 5.00000000E-01 2.50000000E-01
rfphon11 0
rfphon12 0
rfphon13 1
rfphon21 0
rfphon22 0
rfphon23 1
rfphon31 0
rfphon32 0
rfphon33 1
rfphon41 0
rfphon42 0
rfphon43 1
rfphon51 0
rfphon52 0
rfphon53 1
rfphon61 0
rfphon62 0
rfphon63 1
rfphon71 0
rfphon72 0
rfphon73 1
rfphon81 0
rfphon82 0
rfphon83 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
smdelta11 0
smdelta12 0
smdelta13 1
smdelta21 0
smdelta22 0
smdelta23 1
smdelta31 0
smdelta32 0
smdelta33 1
smdelta41 0
smdelta42 0
smdelta43 1
smdelta51 0
smdelta52 0
smdelta53 1
smdelta61 0
smdelta62 0
smdelta63 1
smdelta71 0
smdelta72 0
smdelta73 1
smdelta81 0
smdelta82 0
smdelta83 1
spgroup 1
tolvrs11 1.00000000E-08
tolvrs12 0.00000000E+00
tolvrs13 0.00000000E+00
tolvrs21 1.00000000E-08
tolvrs22 0.00000000E+00
tolvrs23 0.00000000E+00
tolvrs31 1.00000000E-08
tolvrs32 0.00000000E+00
tolvrs33 0.00000000E+00
tolvrs41 1.00000000E-08
tolvrs42 0.00000000E+00
tolvrs43 0.00000000E+00
tolvrs51 1.00000000E-08
tolvrs52 0.00000000E+00
tolvrs53 0.00000000E+00
tolvrs61 1.00000000E-08
tolvrs62 0.00000000E+00
tolvrs63 0.00000000E+00
tolvrs71 1.00000000E-08
tolvrs72 0.00000000E+00
tolvrs73 0.00000000E+00
tolvrs81 1.00000000E-08
tolvrs82 0.00000000E+00
tolvrs83 0.00000000E+00
tolwfr11 0.00000000E+00
tolwfr12 1.00000000E-08
tolwfr13 1.00000000E-08
tolwfr21 0.00000000E+00
tolwfr22 1.00000000E-08
tolwfr23 1.00000000E-08
tolwfr31 0.00000000E+00
tolwfr32 1.00000000E-08
tolwfr33 1.00000000E-08
tolwfr41 0.00000000E+00
tolwfr42 1.00000000E-08
tolwfr43 1.00000000E-08
tolwfr51 0.00000000E+00
tolwfr52 1.00000000E-08
tolwfr53 1.00000000E-08
tolwfr61 0.00000000E+00
tolwfr62 1.00000000E-08
tolwfr63 1.00000000E-08
tolwfr71 0.00000000E+00
tolwfr72 1.00000000E-08
tolwfr73 1.00000000E-08
tolwfr81 0.00000000E+00
tolwfr82 1.00000000E-08
tolwfr83 1.00000000E-08
typat 1 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.8306446683E-01 8.8306446683E-01 8.8306446683E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6687500000E+00 1.6687500000E+00 1.6687500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 33.
chkinp: Checking input parameters for consistency, jdtset= 41.
chkinp: Checking input parameters for consistency, jdtset= 42.
chkinp: Checking input parameters for consistency, jdtset= 43.
chkinp: Checking input parameters for consistency, jdtset= 51.
chkinp: Checking input parameters for consistency, jdtset= 52.
chkinp: Checking input parameters for consistency, jdtset= 53.
chkinp: Checking input parameters for consistency, jdtset= 61.
chkinp: Checking input parameters for consistency, jdtset= 62.
chkinp: Checking input parameters for consistency, jdtset= 63.
chkinp: Checking input parameters for consistency, jdtset= 71.
chkinp: Checking input parameters for consistency, jdtset= 72.
chkinp: Checking input parameters for consistency, jdtset= 73.
chkinp: Checking input parameters for consistency, jdtset= 81.
chkinp: Checking input parameters for consistency, jdtset= 82.
chkinp: Checking input parameters for consistency, jdtset= 83.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
6.96165305E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11969954E-03, 5.46220347E-10, 1.60886232E-09, ]
- [ 5.46220347E-10, -1.11969968E-03, -2.37633561E-10, ]
- [ 1.60886232E-09, -2.37633561E-10, -1.11969963E-03, ]
pressure_GPa: 3.2943E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -5.55241274E-09, 5.17370949E-08, 1.98690825E-08, ]
- [ 5.55241274E-09, -5.17370949E-08, -1.98690825E-08, ]
force_length_stats: {min: 5.56986240E-08, max: 5.56986240E-08, mean: 5.56986240E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
1 -0.000000227342 -0.000000033092 -0.000000110461
2 0.000000250629 0.000000062472 0.000000197822
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
cartesian forces (hartree/bohr) at end:
1 -0.00000000555241 0.00000005173709 0.00000001986908
2 0.00000000555241 -0.00000005173709 -0.00000001986908
frms,max,avg= 3.2157616E-08 5.1737095E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000028551652 0.00000266042816 0.00000102170922
2 0.00000028551652 -0.00000266042816 -0.00000102170922
frms,max,avg= 1.6536109E-06 2.6604282E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 9.14467682998358E+00
hartree : 1.03359821989624E+00
xc : -4.39530758336601E+00
Ewald energy : -1.29121750870816E+01
psp_core : 9.36307617913891E-01
local_psp : -4.85465180578579E+00
non_local_psp : -8.98109860677277E-01
total_energy : -1.19456616691169E+01
total_energy_eV : -3.25057985140029E+02
band_energy : 6.06254650255860E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141957E-06
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343558E-05
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703547E-05
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph_tdep_legacy_3o_DS12_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.02E-09 2.08E-09 2.76E-09 1.87E-09 2.76E-09 1.81E-09 2.19E-09 4.39E-09
5.88E-09 9.56E-09 5.26E-07 4.21E-09
-4.0681E-01 3.9943E-01 3.9943E-01 3.9943E-01 6.0260E-01 6.0260E-01
6.0260E-01 9.1923E-01 1.0993E+00 1.3925E+00 1.3925E+00 1.4021E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.559E-09, diffor: 0.000E+00, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.004E-10; max= 95.595E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS12_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39253 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86906 10.86906 10.86906 16.39757 16.39757 16.39757 25.01359
29.91320 37.89255 37.89264 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 12.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.083645886634 -3.946E+02 3.642E+00 1.222E+03
ETOT 2 13.614663736472 -4.690E-01 2.938E-03 3.029E+01
ETOT 3 13.600058674696 -1.461E-02 4.247E-03 2.284E-01
ETOT 4 13.599966652202 -9.202E-05 1.708E-05 1.963E-03
ETOT 5 13.599966820940 1.687E-07 8.204E-05 1.465E-03
ETOT 6 13.599965772352 -1.049E-06 2.617E-07 1.268E-06
ETOT 7 13.599965771731 -6.210E-10 1.113E-06 5.440E-09
ETOT 8 13.599965771729 -2.103E-12 9.463E-09 2.957E-11
At SCF step 8 max residual= 9.46E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.646E-10; max= 94.634E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77473141E+02 eigvalue= -1.17437408E+01 local= -1.27785917E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.37354133E+02 Hartree= 2.60393681E+01 xc= -8.86188512E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.36666207E+01 enl0= 1.16315702E+02 enl1= -6.52852092E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.95102937E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 2.00810916E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
Resulting in :
2DEtotal= 0.1359996577E+02 Ha. Also 2DEtotal= 0.370073889097E+03 eV
(2DErelax= -3.9510293662E+02 Ha. 2DEnonrelax= 4.0870290239E+02 Ha)
( non-var. 2DEtotal : 1.3599789865E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.077990536893 -3.946E+02 3.738E+00 1.220E+03
ETOT 2 13.614826105164 -4.632E-01 2.939E-03 2.991E+01
ETOT 3 13.600411233938 -1.441E-02 1.179E-02 2.337E-01
ETOT 4 13.600320051715 -9.118E-05 5.351E-05 8.519E-03
ETOT 5 13.600319478274 -5.734E-07 5.675E-05 7.006E-03
ETOT 6 13.600314379462 -5.099E-06 7.115E-08 8.174E-07
ETOT 7 13.600314379164 -2.979E-10 7.866E-08 5.087E-09
ETOT 8 13.600314379161 -2.501E-12 8.191E-09 2.626E-11
At SCF step 8 max residual= 8.19E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.031E-10; max= 81.915E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77254198E+02 eigvalue= -1.17132350E+01 local= -1.27682080E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.37353669E+02 Hartree= 2.60392845E+01 xc= -8.86186433E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.37428516E+01 enl0= 1.16323694E+02 enl1= -6.52851766E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.95102586E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 2.00810916E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
Resulting in :
2DEtotal= 0.1360031438E+02 Ha. Also 2DEtotal= 0.370083375188E+03 eV
(2DErelax= -3.9510258626E+02 Ha. 2DEnonrelax= 4.0870290063E+02 Ha)
( non-var. 2DEtotal : 1.3600183068E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.082564568417 -3.946E+02 3.738E+00 1.221E+03
ETOT 2 13.615033086099 -4.675E-01 2.938E-03 3.014E+01
ETOT 3 13.600505124484 -1.453E-02 4.442E-03 2.282E-01
ETOT 4 13.600413321466 -9.180E-05 1.398E-04 2.245E-03
ETOT 5 13.600413597102 2.756E-07 4.381E-04 1.895E-03
ETOT 6 13.600412236859 -1.360E-06 7.612E-06 8.385E-07
ETOT 7 13.600412236557 -3.025E-10 3.404E-05 5.512E-09
ETOT 8 13.600412236554 -2.274E-12 5.751E-07 3.026E-11
ETOT 9 13.600412236555 5.684E-13 2.659E-06 9.391E-14
ETOT 10 13.600412236554 -9.663E-13 4.295E-08 6.691E-16
ETOT 11 13.600412236554 5.684E-14 2.027E-07 6.827E-18
ETOT 12 13.600412236554 5.684E-14 9.868E-09 5.385E-21
At SCF step 12 max residual= 9.87E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.785E-10; max= 98.679E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77477323E+02 eigvalue= -1.17456464E+01 local= -1.27787995E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.37354561E+02 Hartree= 2.60393959E+01 xc= -8.86189055E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.36633651E+01 enl0= 1.16318402E+02 enl1= -6.52850885E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.95102490E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.00810916E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
Resulting in :
2DEtotal= 0.1360041224E+02 Ha. Also 2DEtotal= 0.370086038023E+03 eV
(2DErelax= -3.9510249042E+02 Ha. 2DEnonrelax= 4.0870290266E+02 Ha)
( non-var. 2DEtotal : 1.3600179859E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.083995100034 -3.946E+02 3.642E+00 1.222E+03
ETOT 2 13.614920913495 -4.691E-01 2.938E-03 3.029E+01
ETOT 3 13.600316709994 -1.460E-02 4.883E-03 2.279E-01
ETOT 4 13.600224732728 -9.198E-05 1.041E-04 1.534E-03
ETOT 5 13.600224708751 -2.398E-08 2.840E-04 7.750E-04
ETOT 6 13.600224160422 -5.483E-07 3.495E-06 3.046E-06
ETOT 7 13.600224158530 -1.891E-09 1.160E-05 4.856E-09
ETOT 8 13.600224158527 -3.752E-12 1.344E-07 3.303E-11
ETOT 9 13.600224158527 1.137E-13 5.124E-07 1.300E-13
ETOT 10 13.600224158525 -1.933E-12 8.922E-09 6.177E-16
At SCF step 10 max residual= 8.92E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.001E-10; max= 89.221E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77488637E+02 eigvalue= -1.17463416E+01 local= -1.27792197E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.37353697E+02 Hartree= 2.60392596E+01 xc= -8.86185702E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.36603569E+01 enl0= 1.16315128E+02 enl1= -6.52852019E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.95102730E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 2.00810916E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
Resulting in :
2DEtotal= 0.1360022416E+02 Ha. Also 2DEtotal= 0.370080920160E+03 eV
(2DErelax= -3.9510272983E+02 Ha. 2DEnonrelax= 4.0870295399E+02 Ha)
( non-var. 2DEtotal : 1.3600096192E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.077771401659 -3.946E+02 3.738E+00 1.220E+03
ETOT 2 13.614587576076 -4.632E-01 2.939E-03 2.992E+01
ETOT 3 13.600168693471 -1.442E-02 1.158E-02 2.344E-01
ETOT 4 13.600077667660 -9.103E-05 7.967E-05 9.479E-03
ETOT 5 13.600076650436 -1.017E-06 1.042E-04 7.363E-03
ETOT 6 13.600071293597 -5.357E-06 2.495E-07 7.345E-07
ETOT 7 13.600071293352 -2.449E-10 4.762E-07 4.889E-09
ETOT 8 13.600071293352 4.547E-13 8.637E-09 2.598E-11
At SCF step 8 max residual= 8.64E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.601E-10; max= 86.369E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77228282E+02 eigvalue= -1.17090930E+01 local= -1.27671621E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.37353208E+02 Hartree= 2.60392120E+01 xc= -8.86184853E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.37537059E+01 enl0= 1.16324510E+02 enl1= -6.52852812E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.95102874E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 2.00810916E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
Resulting in :
2DEtotal= 0.1360007129E+02 Ha. Also 2DEtotal= 0.370076760487E+03 eV
(2DErelax= -3.9510287368E+02 Ha. 2DEnonrelax= 4.0870294498E+02 Ha)
( non-var. 2DEtotal : 1.3599934743E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.081836221376 -3.946E+02 3.738E+00 1.221E+03
ETOT 2 13.614280201818 -4.676E-01 2.938E-03 3.014E+01
ETOT 3 13.599753515502 -1.453E-02 4.402E-03 2.281E-01
ETOT 4 13.599661750184 -9.177E-05 9.486E-05 2.275E-03
ETOT 5 13.599662036602 2.864E-07 3.416E-04 1.939E-03
ETOT 6 13.599660641319 -1.395E-06 4.921E-06 1.048E-06
ETOT 7 13.599660640888 -4.312E-10 2.138E-05 5.995E-09
ETOT 8 13.599660640887 -1.307E-12 2.891E-07 3.324E-11
ETOT 9 13.599660640887 -5.684E-14 1.305E-06 1.080E-13
ETOT 10 13.599660640885 -1.080E-12 1.702E-08 1.878E-15
ETOT 11 13.599660640887 1.705E-12 9.974E-09 2.032E-17
At SCF step 11 max residual= 9.97E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.768E-10; max= 99.742E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77485734E+02 eigvalue= -1.17470648E+01 local= -1.27791231E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.37353752E+02 Hartree= 2.60394476E+01 xc= -8.86192511E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.36610647E+01 enl0= 1.16317708E+02 enl1= -6.52853270E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.95103288E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.00810916E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
Resulting in :
2DEtotal= 0.1359966064E+02 Ha. Also 2DEtotal= 0.370065586065E+03 eV
(2DErelax= -3.9510328807E+02 Ha. 2DEnonrelax= 4.0870294871E+02 Ha)
( non-var. 2DEtotal : 1.3599437653E+01 Ha)
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.4666587239E+00 0.0000000000E+00
1 1 2 1 -1.2378271229E+00 4.0070131496E-04
1 1 3 1 -1.2328362477E+00 3.6902490516E-03
2 1 1 1 -1.2378271229E+00 -4.0070131496E-04
2 1 2 1 -2.4667205107E+00 0.0000000000E+00
2 1 3 1 -1.2363317817E+00 -3.8903862214E-03
3 1 1 1 -1.2328362477E+00 -3.6902490516E-03
3 1 2 1 -1.2363317817E+00 3.8903862214E-03
3 1 3 1 -2.4638740555E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 4.3895174707E-10 0.0000000000E+00
1 1 2 1 2.4603058876E-10 3.0817353852E-10
1 1 3 1 -1.1390389298E-10 -1.8045662277E-10
2 1 1 1 2.4603058876E-10 -3.0817353852E-10
2 1 2 1 3.5425757269E-10 0.0000000000E+00
2 1 3 1 -1.9053528866E-10 0.0000000000E+00
3 1 1 1 -1.1390389298E-10 1.8045662277E-10
3 1 2 1 -1.9053528866E-10 0.0000000000E+00
3 1 3 1 1.0374418108E-10 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 13.5997898646 0.0000000000
1 1 2 1 6.8002534469 0.0000000000
1 1 3 1 6.7999457284 0.0000000000
1 1 1 2 -13.5996106722 0.0000000000
1 1 2 2 -6.8002240038 0.0000000000
1 1 3 2 -6.8002077536 -0.0000000000
2 1 1 1 6.8002008085 0.0000000000
2 1 2 1 13.6001830684 0.0000000000
2 1 3 1 6.8002026465 0.0000000000
2 1 1 2 -6.7999992094 0.0000000000
2 1 2 2 -13.6001590541 0.0000000000
2 1 3 2 -6.8001706472 0.0000000000
3 1 1 1 6.8000072170 0.0000000000
3 1 2 1 6.8002700163 0.0000000000
3 1 3 1 13.6001798595 0.0000000000
3 1 1 2 -6.7995465917 -0.0000000000
3 1 2 2 -6.7999763484 0.0000000000
3 1 3 2 -13.5998516878 -0.0000000000
1 2 1 1 -13.5996144799 -0.0000000000
1 2 2 1 -6.8001870419 -0.0000000000
1 2 3 1 -6.7995658839 0.0000000000
1 2 1 2 13.6000961920 0.0000000000
1 2 2 2 6.7999139412 0.0000000000
1 2 3 2 6.7998928236 0.0000000000
2 2 1 1 -6.8000699309 -0.0000000000
2 2 2 1 -13.6001659286 -0.0000000000
2 2 3 1 -6.7997467805 -0.0000000000
2 2 1 2 6.7999289576 0.0000000000
2 2 2 2 13.5999347433 0.0000000000
2 2 3 2 6.7996889553 0.0000000000
3 2 1 1 -6.8001883452 0.0000000000
3 2 2 1 -6.8003741738 -0.0000000000
3 2 3 1 -13.5997738462 0.0000000000
3 2 1 2 6.7999537123 0.0000000000
3 2 2 2 6.7997362755 0.0000000000
3 2 3 2 13.5994376529 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.6104681699 -0.0000000000
1 1 2 1 -0.0000036289 0.0000000000
1 1 3 1 0.0000007170 -0.0000000000
1 1 1 2 -0.6104681699 0.0000000000
1 1 2 2 0.0000036289 -0.0000000000
1 1 3 2 -0.0000007170 0.0000000000
2 1 1 1 0.0000173275 0.0000000000
2 1 2 1 0.6104505447 0.0000000000
2 1 3 1 -0.0000154737 -0.0000000000
2 1 1 2 -0.0000173275 -0.0000000000
2 1 2 2 -0.6104505447 -0.0000000000
2 1 3 2 0.0000154737 0.0000000000
3 1 1 1 0.0000195291 -0.0000000000
3 1 2 1 0.0000041138 -0.0000000000
3 1 3 1 0.6104715911 -0.0000000000
3 1 1 2 -0.0000195291 0.0000000000
3 1 2 2 -0.0000041138 0.0000000000
3 1 3 2 -0.6104715911 0.0000000000
1 2 1 1 -0.6104653230 -0.0000000000
1 2 2 1 -0.0000055095 0.0000000000
1 2 3 1 -0.0000233891 -0.0000000000
1 2 1 2 0.6104653230 0.0000000000
1 2 2 2 0.0000055095 -0.0000000000
1 2 3 2 0.0000233891 0.0000000000
2 2 1 1 -0.0000057309 0.0000000000
2 2 2 1 -0.6104488615 0.0000000000
2 2 3 1 -0.0000120127 -0.0000000000
2 2 1 2 0.0000057309 -0.0000000000
2 2 2 2 0.6104488615 -0.0000000000
2 2 3 2 0.0000120127 0.0000000000
3 2 1 1 -0.0000004836 -0.0000000000
3 2 2 1 0.0000211850 -0.0000000000
3 2 3 1 -0.6104714286 -0.0000000000
3 2 1 2 0.0000004836 0.0000000000
3 2 2 2 -0.0000211850 0.0000000000
3 2 3 2 0.6104714286 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.155424E-07 -1.001283E-07 0.000000E+00 7.467385E-03 7.467496E-03
7.467603E-03
Phonon energies in meV :
- -3.144068E-03 -2.724629E-03 0.000000E+00 2.031979E+02 2.032009E+02
- 2.032038E+02
Phonon frequencies in cm-1 :
- -2.535862E-02 -2.197562E-02 0.000000E+00 1.638902E+03 1.638926E+03
- 1.638949E+03
Phonon frequencies in Thz :
- -7.602322E-04 -6.588125E-04 0.000000E+00 4.913303E+01 4.913376E+01
- 4.913447E+01
Phonon energies in Kelvin :
- -3.648535E-02 -3.161797E-02 0.000000E+00 2.358011E+03 2.358046E+03
- 2.358080E+03
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.9896116905E+00 0.0000000000E+00
1 1 2 1 -1.4948069985E+00 3.7505090380E-06
1 1 3 1 -1.4948053247E+00 3.6084355335E-06
2 1 1 1 -1.4948069985E+00 -3.7505090380E-06
2 1 2 1 -2.9896083103E+00 0.0000000000E+00
2 1 3 1 -1.4948027084E+00 -3.1276760330E-06
3 1 1 1 -1.4948053247E+00 -3.6084355335E-06
3 1 2 1 -1.4948027084E+00 3.1276760330E-06
3 1 3 1 -2.9896091647E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 4.3895174707E-10 0.0000000000E+00
1 1 2 1 2.4603058876E-10 3.0817353852E-10
1 1 3 1 -1.1390389298E-10 -1.8045662277E-10
2 1 1 1 2.4603058876E-10 -3.0817353852E-10
2 1 2 1 3.5425757269E-10 0.0000000000E+00
2 1 3 1 -1.9053528866E-10 0.0000000000E+00
3 1 1 1 -1.1390389298E-10 1.8045662277E-10
3 1 2 1 -1.9053528866E-10 0.0000000000E+00
3 1 3 1 1.0374418108E-10 0.0000000000E+00
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Phonons at gamma, also compute the Diagonal Debye-Waller shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00144 -0.01658 -0.01658 -0.01658 -0.01618 -0.01618 -0.01618 -0.00420
-0.00235 0.00131 0.00262 0.00041
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.03916 -0.45127 -0.45122 -0.45116 -0.44023 -0.44023 -0.44023 -0.11421
-0.06386 0.03552 0.07142 0.01125
prteigrs : prtvol=0 or 1, do not print more k-points.
DDW corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00102 0.01727 0.01727 0.01727 0.01572 0.01572 0.01572 0.00324
0.00088 -0.00131 -0.00205 -0.00097
prteigrs : prtvol=0 or 1, do not print more k-points.
DDW corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.02785 0.46992 0.46992 0.46992 0.42772 0.42772 0.42772 0.08812
0.02407 -0.03577 -0.05572 -0.02634
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan+DDW corrs to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00042 0.00069 0.00069 0.00069 -0.00046 -0.00046 -0.00046 -0.00096
-0.00146 -0.00001 0.00058 -0.00055
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan+DDW corrs to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.01131 0.01865 0.01870 0.01876 -0.01251 -0.01251 -0.01251 -0.02609
-0.03979 -0.00025 0.01570 -0.01509
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11969954E-03, 5.46220347E-10, 1.60886232E-09, ]
- [ 5.46220347E-10, -1.11969968E-03, -2.37633561E-10, ]
- [ 1.60886232E-09, -2.37633561E-10, -1.11969963E-03, ]
pressure_GPa: 3.2943E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -5.55241274E-09, 5.17370949E-08, 1.98690825E-08, ]
- [ 5.55241274E-09, -5.17370949E-08, -1.98690825E-08, ]
force_length_stats: {min: 5.56986240E-08, max: 5.56986240E-08, mean: 5.56986240E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
1 -0.000000227342 -0.000000033092 -0.000000110461
2 0.000000250629 0.000000062472 0.000000197822
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
cartesian forces (hartree/bohr) at end:
1 -0.00000000555241 0.00000005173709 0.00000001986908
2 0.00000000555241 -0.00000005173709 -0.00000001986908
frms,max,avg= 3.2157616E-08 5.1737095E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000028551652 0.00000266042816 0.00000102170922
2 0.00000028551652 -0.00000266042816 -0.00000102170922
frms,max,avg= 1.6536109E-06 2.6604282E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 9.14467682998358E+00
hartree : 1.03359821989624E+00
xc : -4.39530758336601E+00
Ewald energy : -1.29121750870816E+01
psp_core : 9.36307617913891E-01
local_psp : -4.85465180578579E+00
non_local_psp : -8.98109860677277E-01
total_energy : -1.19456616691169E+01
total_energy_eV : -3.25057985140029E+02
band_energy : 6.06254650255860E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141957E-06
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343558E-05
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703547E-05
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 806, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph_tdep_legacy_3o_DS22_EIG
Non-SCF case, kpt 1 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
1.74E-09 3.99E-10 2.57E-09 7.22E-09 6.01E-09 3.34E-09 2.69E-09 7.06E-09
4.45E-09 9.32E-09 7.95E-09 3.26E-09
-3.4215E-01 1.4960E-01 3.3207E-01 3.3207E-01 6.8591E-01 6.8591E-01
7.0811E-01 9.4864E-01 1.1534E+00 1.2231E+00 1.2231E+00 1.3309E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.786E-09, diffor: 0.000E+00, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.829E-10; max= 97.857E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS22_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-0.34215 0.14960 0.33207 0.33207 0.68591 0.68591 0.70811 0.94864
1.15338 1.22307 1.22307 1.33090
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-9.31049 4.07088 9.03609 9.03609 18.66445 18.66445 19.26862 25.81374
31.38508 33.28151 33.28151 36.21561
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 22.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.2500 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 1.97476
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.711260461025 -4.328E+02 2.455E+00 1.989E+04
ETOT 2 13.714577924488 -9.967E-01 4.034E-03 1.233E+04
ETOT 3 12.934781940640 -7.798E-01 1.130E-03 5.079E+01
ETOT 4 12.917612060317 -1.717E-02 4.472E-05 1.376E+01
ETOT 5 12.910735521003 -6.877E-03 6.720E-06 9.642E-01
ETOT 6 12.910682102036 -5.342E-05 1.144E-07 1.282E-03
ETOT 7 12.910681823618 -2.784E-07 9.919E-09 1.497E-05
At SCF step 7 max residual= 9.92E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.187E-10; max= 99.195E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76250138E+02 eigvalue= -1.18324857E+01 local= -1.27643375E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.22163074E+02 Hartree= 6.46171877E+01 xc= -9.83980427E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.74899989E+01 enl0= 1.15529563E+02 enl1= -6.46979872E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.34571724E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 5.88605947E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
Resulting in :
2DEtotal= 0.1291068182E+02 Ha. Also 2DEtotal= 0.351317518997E+03 eV
(2DErelax= -4.3457172363E+02 Ha. 2DEnonrelax= 4.4748240545E+02 Ha)
( non-var. 2DEtotal : 1.2910932712E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 12.328399205453 -3.978E+02 1.853E+00 1.476E+03
ETOT 2 11.822344574141 -5.061E-01 2.520E-03 2.441E+01
ETOT 3 11.812078855655 -1.027E-02 1.815E-05 1.156E-01
ETOT 4 11.812045226263 -3.363E-05 6.643E-08 5.475E-03
ETOT 5 11.812044716701 -5.096E-07 9.804E-09 2.826E-03
At SCF step 5 max residual= 9.80E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.372E-10; max= 98.035E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77956068E+02 eigvalue= -1.17103816E+01 local= -1.28236756E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.42127065E+02 Hartree= 2.79731287E+01 xc= -9.16318405E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.53203462E+01 enl0= 1.16134383E+02 enl1= -6.54420076E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.98273536E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 2.14637718E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
Resulting in :
2DEtotal= 0.1181204472E+02 Ha. Also 2DEtotal= 0.321422082958E+03 eV
(2DErelax= -3.9827353609E+02 Ha. 2DEnonrelax= 4.1008558081E+02 Ha)
( non-var. 2DEtotal : 1.1812010280E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 12.338075132172 -3.977E+02 1.853E+00 1.481E+03
ETOT 2 11.822832386788 -5.152E-01 2.520E-03 2.504E+01
ETOT 3 11.812312369529 -1.052E-02 2.673E-05 1.143E-01
ETOT 4 11.812280385440 -3.198E-05 6.020E-08 1.628E-02
ETOT 5 11.812275519697 -4.866E-06 1.185E-08 5.433E-03
ETOT 6 11.812273660446 -1.859E-06 9.911E-09 1.633E-05
At SCF step 6 max residual= 9.91E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.751E-10; max= 99.108E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77955965E+02 eigvalue= -1.17103610E+01 local= -1.28236652E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.42127066E+02 Hartree= 2.79730255E+01 xc= -9.16315603E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.53201388E+01 enl0= 1.16134362E+02 enl1= -6.54419566E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.98273309E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.14637718E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
Resulting in :
2DEtotal= 0.1181227366E+02 Ha. Also 2DEtotal= 0.321428312834E+03 eV
(2DErelax= -3.9827330917E+02 Ha. 2DEnonrelax= 4.1008558283E+02 Ha)
( non-var. 2DEtotal : 1.1812267248E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.711872648116 -4.328E+02 2.455E+00 1.989E+04
ETOT 2 13.715047037529 -9.968E-01 3.085E-03 1.234E+04
ETOT 3 12.934605812724 -7.804E-01 1.149E-03 5.093E+01
ETOT 4 12.917394836831 -1.721E-02 4.526E-05 1.370E+01
ETOT 5 12.910531904627 -6.863E-03 6.692E-06 9.543E-01
ETOT 6 12.910478771037 -5.313E-05 1.148E-07 1.225E-03
ETOT 7 12.910478491233 -2.798E-07 9.986E-09 1.330E-05
At SCF step 7 max residual= 9.99E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.815E-10; max= 99.859E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76249631E+02 eigvalue= -1.18324459E+01 local= -1.27643173E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.22164337E+02 Hartree= 6.46176004E+01 xc= -9.83988041E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.74902437E+01 enl0= 1.15529498E+02 enl1= -6.46979117E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.34571979E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 5.88605947E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
Resulting in :
2DEtotal= 0.1291047849E+02 Ha. Also 2DEtotal= 0.351311986041E+03 eV
(2DErelax= -4.3457197856E+02 Ha. 2DEnonrelax= 4.4748245705E+02 Ha)
( non-var. 2DEtotal : 1.2910730426E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 12.329059515131 -3.978E+02 3.892E+00 1.476E+03
ETOT 2 11.822869491988 -5.062E-01 6.829E-03 2.442E+01
ETOT 3 11.812603473231 -1.027E-02 1.956E-05 1.111E-01
ETOT 4 11.812570129845 -3.334E-05 4.761E-08 5.611E-03
ETOT 5 11.812569357462 -7.724E-07 9.795E-09 3.244E-03
At SCF step 5 max residual= 9.80E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.183E-10; max= 97.951E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77955780E+02 eigvalue= -1.17103721E+01 local= -1.28236795E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.42127820E+02 Hartree= 2.79731693E+01 xc= -9.16317307E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.53199443E+01 enl0= 1.16134718E+02 enl1= -6.54418507E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.98273056E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 2.14637718E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
Resulting in :
2DEtotal= 0.1181256936E+02 Ha. Also 2DEtotal= 0.321436359159E+03 eV
(2DErelax= -3.9827305579E+02 Ha. 2DEnonrelax= 4.1008562515E+02 Ha)
( non-var. 2DEtotal : 1.1812461962E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 12.338775940805 -3.977E+02 3.892E+00 1.481E+03
ETOT 2 11.822987137725 -5.158E-01 6.832E-03 2.507E+01
ETOT 3 11.812456740545 -1.053E-02 2.668E-05 1.201E-01
ETOT 4 11.812424597734 -3.214E-05 4.867E-08 1.670E-02
ETOT 5 11.812420558876 -4.039E-06 1.090E-08 5.450E-03
ETOT 6 11.812418766695 -1.792E-06 9.731E-09 1.096E-05
At SCF step 6 max residual= 9.73E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.882E-10; max= 97.312E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77955557E+02 eigvalue= -1.17103270E+01 local= -1.28236594E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.42128264E+02 Hartree= 2.79732954E+01 xc= -9.16321899E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.53201204E+01 enl0= 1.16134427E+02 enl1= -6.54418205E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.98273210E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.14637718E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
Resulting in :
2DEtotal= 0.1181241877E+02 Ha. Also 2DEtotal= 0.321432261376E+03 eV
(2DErelax= -3.9827321012E+02 Ha. 2DEnonrelax= 4.1008562889E+02 Ha)
( non-var. 2DEtotal : 1.1812394257E+01 Ha)
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.3559239929E+00 0.0000000000E+00
1 1 2 1 -1.2238030792E+00 -2.0977866033E-06
1 1 3 1 -1.2237990605E+00 -1.2174054227E-06
2 1 1 1 -1.2238030792E+00 2.0977866033E-06
2 1 2 1 -2.4476015164E+00 0.0000000000E+00
2 1 3 1 -1.2237972815E+00 6.8985799207E-07
3 1 1 1 -1.2237990605E+00 1.2174054227E-06
3 1 2 1 -1.2237972815E+00 -6.8985799209E-07
3 1 3 1 -2.4476020330E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 2.5754457241E-02 0.0000000000E+00
1 1 2 1 1.9811521900E-06 -1.7971136901E-06
1 1 3 1 -8.4636031153E-07 5.2293242138E-07
2 1 1 1 1.9811521900E-06 1.7971136901E-06
2 1 2 1 2.7779974350E-10 0.0000000000E+00
2 1 3 1 -1.0159552476E-10 0.0000000000E+00
3 1 1 1 -8.4636031153E-07 -5.2293242138E-07
3 1 2 1 -1.0159552476E-10 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 12.9109327104 -0.0000000000
1 1 2 1 5.9044707566 -0.0021255356
1 1 3 1 5.9059199797 0.0001741490
1 1 1 2 -6.9927910592 1.5142228221
1 1 2 2 -4.9134994711 0.6981581428
1 1 3 2 -4.9111781702 0.6973470019
2 1 1 1 5.9058577697 0.0001020055
2 1 2 1 11.8120102781 0.0000000000
2 1 3 1 5.9059927171 0.0000909360
2 1 1 2 -4.9112049799 0.6977117331
2 1 2 2 -9.8221141808 1.3952290939
2 1 3 2 -4.9110855820 0.6975216850
3 1 1 1 5.9059828920 0.0000817603
3 1 2 1 5.9059834449 0.0000500191
3 1 3 1 11.8122672460 0.0000000000
3 1 1 2 -4.9112128057 0.6978566844
3 1 2 2 -4.9112085870 0.6975277821
3 1 3 2 -9.8221173466 1.3952968179
1 2 1 1 -6.9927698800 -1.5142457944
1 2 2 1 -4.9128954962 -0.6986857278
1 2 3 1 -4.9112921788 -0.6977697437
1 2 1 2 12.9107304242 -0.0000000000
1 2 2 2 5.9043602366 0.0020190732
1 2 3 2 5.9060010778 -0.0002459649
2 2 1 1 -4.9114962579 -0.6976059466
2 2 2 1 -9.8220102164 -1.3951720679
2 2 3 1 -4.9113073725 -0.6975368278
2 2 1 2 5.9059960317 -0.0000055148
2 2 2 2 11.8124619599 -0.0000000000
2 2 3 2 5.9061758527 -0.0000993830
3 2 1 1 -4.9111878305 -0.6975034175
3 2 2 1 -4.9109499843 -0.6974753246
3 2 3 1 -9.8220996575 -1.3952879432
3 2 1 2 5.9059578892 -0.0000065594
3 2 2 2 5.9061317462 -0.0000223643
3 2 3 2 11.8123942550 -0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.5549233121 0.0000428358
1 1 2 1 -0.0246944136 -0.0000465710
1 1 3 1 -0.0246413122 0.0000548199
1 1 1 2 -0.3773310627 0.0652829949
1 1 2 2 -0.0635571421 -0.0026434740
1 1 3 2 -0.0634583235 -0.0026826506
2 1 1 1 -0.0246976538 -0.0000442606
2 1 2 1 0.5549200223 0.0000479958
2 1 3 1 0.0246278051 -0.0000489046
2 1 1 2 -0.0635611088 -0.0026660788
2 1 2 2 -0.3773354081 0.0652899174
2 1 3 2 0.0634446756 0.0026865849
3 1 1 1 -0.0247031558 -0.0000433327
3 1 2 1 0.0246872409 0.0000552317
3 1 3 1 0.5548493535 -0.0000543230
3 1 1 2 -0.0635557965 -0.0026628859
3 1 2 2 0.0635492247 0.0026436681
3 1 3 2 -0.3774392547 0.0653198212
1 2 1 1 -0.3773320506 -0.0652701678
1 2 2 1 -0.0635601982 0.0026493415
1 2 3 1 -0.0634681718 0.0026984201
1 2 1 2 0.5549373172 -0.0000422569
1 2 2 2 -0.0246981373 0.0000488366
1 2 3 2 -0.0246234244 -0.0000493786
2 2 1 1 -0.0635488398 0.0026401475
2 2 2 1 -0.3773420450 -0.0652818839
2 2 3 1 0.0634664590 -0.0026845407
2 2 1 2 -0.0246981785 0.0000415474
2 2 2 2 0.5549216679 -0.0000481272
2 2 3 2 0.0246097507 0.0000480803
3 2 1 1 -0.0635470227 0.0026471904
3 2 2 1 0.0635245836 -0.0026480266
3 2 3 1 -0.3774278588 -0.0653276027
3 2 1 2 -0.0246948717 0.0000380433
3 2 2 2 0.0246851165 -0.0000535452
3 2 3 2 0.5548497264 0.0000535921
Phonon wavevector (reduced coordinates) : 0.25000 0.00000 0.00000
Phonon energies in Hartree :
1.969230E-03 1.969439E-03 3.964617E-03 6.283090E-03 6.675022E-03
6.675050E-03
Phonon energies in meV :
- 5.358547E+01 5.359116E+01 1.078827E+02 1.709716E+02 1.816366E+02
- 1.816373E+02
Phonon frequencies in cm-1 :
- 4.321960E+02 4.322419E+02 8.701329E+02 1.378979E+03 1.464998E+03
- 1.465004E+03
Phonon frequencies in Thz :
- 1.295691E+01 1.295829E+01 2.608593E+01 4.134074E+01 4.391954E+01
- 4.391972E+01
Phonon energies in Kelvin :
- 6.218328E+02 6.218989E+02 1.251926E+03 1.984040E+03 2.107803E+03
- 2.107811E+03
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -5.7496765978E+00 0.0000000000E+00
1 1 2 1 -1.5205086859E+00 2.2415398691E-04
1 1 3 1 -1.5202191422E+00 -5.4990046527E-05
2 1 1 1 -1.5205086859E+00 -2.2415398691E-04
2 1 2 1 -3.0406262501E+00 0.0000000000E+00
2 1 3 1 -1.5203208234E+00 -6.7012608415E-06
3 1 1 1 -1.5202191422E+00 5.4990046527E-05
3 1 2 1 -1.5203208234E+00 6.7012608414E-06
3 1 3 1 -3.0406013623E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 2.5754457241E-02 0.0000000000E+00
1 1 2 1 1.9811521900E-06 -1.7971136901E-06
1 1 3 1 -8.4636031153E-07 5.2293242138E-07
2 1 1 1 1.9811521900E-06 1.7971136901E-06
2 1 2 1 2.7779974350E-10 0.0000000000E+00
2 1 3 1 -1.0159552476E-10 0.0000000000E+00
3 1 1 1 -8.4636031153E-07 -5.2293242138E-07
3 1 2 1 -1.0159552476E-10 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00688 -0.06672 -0.06614 -0.05808 -0.07822 -0.07822 -0.07822 -0.02513
-0.00514 0.01801 0.02180 0.00630
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18719 -1.81567 -1.79963 -1.58040 -2.12842 -2.12842 -2.12842 -0.68377
-0.13987 0.49003 0.59327 0.17152
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
================================================================================
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
--- !ResultsGS
iteration_state: {dtset: 31, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11969954E-03, 5.46220347E-10, 1.60886232E-09, ]
- [ 5.46220347E-10, -1.11969968E-03, -2.37633561E-10, ]
- [ 1.60886232E-09, -2.37633561E-10, -1.11969963E-03, ]
pressure_GPa: 3.2943E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -5.55241274E-09, 5.17370949E-08, 1.98690825E-08, ]
- [ 5.55241274E-09, -5.17370949E-08, -1.98690825E-08, ]
force_length_stats: {min: 5.56986240E-08, max: 5.56986240E-08, mean: 5.56986240E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
1 -0.000000227342 -0.000000033092 -0.000000110461
2 0.000000250629 0.000000062472 0.000000197822
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
cartesian forces (hartree/bohr) at end:
1 -0.00000000555241 0.00000005173709 0.00000001986908
2 0.00000000555241 -0.00000005173709 -0.00000001986908
frms,max,avg= 3.2157616E-08 5.1737095E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000028551652 0.00000266042816 0.00000102170922
2 0.00000028551652 -0.00000266042816 -0.00000102170922
frms,max,avg= 1.6536109E-06 2.6604282E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS31_EIG
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 31, }
comment : Components of total free energy in Hartree
kinetic : 9.14467682998358E+00
hartree : 1.03359821989624E+00
xc : -4.39530758336601E+00
Ewald energy : -1.29121750870816E+01
psp_core : 9.36307617913891E-01
local_psp : -4.85465180578579E+00
non_local_psp : -8.98109860677277E-01
total_energy : -1.19456616691169E+01
total_energy_eV : -3.25057985140029E+02
band_energy : 6.06254650255860E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141957E-06
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343558E-05
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703547E-05
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 31.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph_tdep_legacy_3o_DS32_EIG
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
6.60E-10 8.51E-10 1.20E-09 1.12E-09 3.29E-09 2.05E-09 6.26E-10 8.64E-09
2.39E-09 3.76E-09 8.52E-09 1.96E-09
-1.8326E-01 -1.1195E-01 2.9206E-01 2.9206E-01 7.0848E-01 7.0848E-01
7.4271E-01 9.6721E-01 1.1996E+00 1.2925E+00 1.3561E+00 1.3561E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 32, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.855E-09, diffor: 0.000E+00, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.580E-10; max= 98.545E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS32_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.18326 -0.11195 0.29206 0.29206 0.70848 0.70848 0.74271 0.96721
1.19964 1.29250 1.35614 1.35614
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-4.98674 -3.04636 7.94732 7.94732 19.27869 19.27869 20.21003 26.31920
32.64385 35.17059 36.90247 36.90247
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 33 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 33, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 32.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93514
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.073874389448 -4.290E+02 2.815E+00 2.491E+04
ETOT 2 16.103533259797 -9.703E-01 1.507E-01 1.713E+04
ETOT 3 12.558825984445 -3.545E+00 5.118E-03 2.062E+02
ETOT 4 12.467046312820 -9.178E-02 3.195E-04 9.363E-01
ETOT 5 12.466522810478 -5.235E-04 1.012E-05 2.497E-02
ETOT 6 12.466516173053 -6.637E-06 3.336E-07 7.335E-05
ETOT 7 12.466516152902 -2.015E-08 2.844E-08 2.311E-06
ETOT 8 12.466516152614 -2.875E-10 9.667E-09 3.613E-08
At SCF step 8 max residual= 9.67E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.963E-10; max= 96.674E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77098711E+02 eigvalue= -1.26882675E+01 local= -1.29671835E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.20306733E+02 Hartree= 6.37515226E+01 xc= -1.03576216E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.66920466E+01 enl0= 1.18824047E+02 enl1= -6.46990392E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.33648521E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 5.74932263E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
Resulting in :
2DEtotal= 0.1246651615E+02 Ha. Also 2DEtotal= 0.339231156426E+03 eV
(2DErelax= -4.3364852094E+02 Ha. 2DEnonrelax= 4.4611503709E+02 Ha)
( non-var. 2DEtotal : 1.2466474684E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 11.262972586063 -4.002E+02 1.787E+00 2.643E+03
ETOT 2 10.334509466721 -9.285E-01 4.484E-03 1.057E+02
ETOT 3 10.292031579180 -4.248E-02 6.342E-05 1.233E-01
ETOT 4 10.291995763915 -3.582E-05 8.383E-06 1.350E-03
ETOT 5 10.291995551601 -2.123E-07 6.198E-08 7.351E-04
ETOT 6 10.291995348197 -2.034E-07 9.431E-09 2.288E-05
At SCF step 6 max residual= 9.43E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.621E-10; max= 94.310E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.75555913E+02 eigvalue= -1.19585188E+01 local= -1.27806473E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.50413172E+02 Hartree= 3.14183287E+01 xc= -9.88425341E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.64990632E+01 enl0= 1.17337417E+02 enl1= -6.51909258E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.01160954E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 2.28311402E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
Resulting in :
2DEtotal= 0.1029199535E+02 Ha. Also 2DEtotal= 0.280059436105E+03 eV
(2DErelax= -4.0116095382E+02 Ha. 2DEnonrelax= 4.1145294917E+02 Ha)
( non-var. 2DEtotal : 1.0291734284E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 11.267208389659 -4.002E+02 1.726E+00 2.645E+03
ETOT 2 10.334462501105 -9.327E-01 4.605E-03 1.061E+02
ETOT 3 10.291815999799 -4.265E-02 8.621E-05 1.201E-01
ETOT 4 10.291781034618 -3.497E-05 1.031E-05 2.697E-03
ETOT 5 10.291780699914 -3.347E-07 1.339E-07 1.702E-03
ETOT 6 10.291780226500 -4.734E-07 1.063E-08 3.933E-06
ETOT 7 10.291780225559 -9.416E-10 9.440E-09 7.046E-08
At SCF step 7 max residual= 9.44E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.262E-10; max= 94.400E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.75808683E+02 eigvalue= -1.19807850E+01 local= -1.27920939E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.50413406E+02 Hartree= 3.14184150E+01 xc= -9.88428305E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.63963303E+01 enl0= 1.17324383E+02 enl1= -6.51909570E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.01161171E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.28311402E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
Resulting in :
2DEtotal= 0.1029178023E+02 Ha. Also 2DEtotal= 0.280053582320E+03 eV
(2DErelax= -4.0116117097E+02 Ha. 2DEnonrelax= 4.1145295120E+02 Ha)
( non-var. 2DEtotal : 1.0291463307E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.074993083812 -4.290E+02 2.815E+00 2.491E+04
ETOT 2 16.106678842520 -9.683E-01 1.505E-01 1.713E+04
ETOT 3 12.559439860115 -3.547E+00 5.113E-03 2.061E+02
ETOT 4 12.467710843147 -9.173E-02 3.164E-04 9.424E-01
ETOT 5 12.467185514398 -5.253E-04 9.865E-06 2.529E-02
ETOT 6 12.467178849827 -6.665E-06 3.198E-07 7.289E-05
ETOT 7 12.467178829565 -2.026E-08 2.762E-08 2.224E-06
ETOT 8 12.467178829286 -2.793E-10 9.700E-09 3.450E-08
At SCF step 8 max residual= 9.70E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.408E-10; max= 97.003E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77091461E+02 eigvalue= -1.26877762E+01 local= -1.29669184E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.20306410E+02 Hartree= 6.37512253E+01 xc= -1.03575923E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.66953826E+01 enl0= 1.18824491E+02 enl1= -6.46989508E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.33647910E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 5.74932263E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
Resulting in :
2DEtotal= 0.1246717883E+02 Ha. Also 2DEtotal= 0.339249188775E+03 eV
(2DErelax= -4.3364790986E+02 Ha. 2DEnonrelax= 4.4611508869E+02 Ha)
( non-var. 2DEtotal : 1.2467129509E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 11.264298756576 -4.002E+02 1.726E+00 2.644E+03
ETOT 2 10.334539104670 -9.298E-01 4.396E-03 1.059E+02
ETOT 3 10.291969545351 -4.257E-02 6.463E-05 1.212E-01
ETOT 4 10.291934101600 -3.544E-05 8.523E-06 8.119E-04
ETOT 5 10.291933925532 -1.761E-07 6.712E-08 3.215E-04
ETOT 6 10.291933836358 -8.917E-08 9.774E-09 3.659E-05
At SCF step 6 max residual= 9.77E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.113E-10; max= 97.735E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.75562638E+02 eigvalue= -1.19591305E+01 local= -1.27809039E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.50412572E+02 Hartree= 3.14182280E+01 xc= -9.88424644E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.64959462E+01 enl0= 1.17337232E+02 enl1= -6.51910116E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.01161060E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 2.28311402E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
Resulting in :
2DEtotal= 0.1029193384E+02 Ha. Also 2DEtotal= 0.280057762283E+03 eV
(2DErelax= -4.0116105968E+02 Ha. 2DEnonrelax= 4.1145299351E+02 Ha)
( non-var. 2DEtotal : 1.0291649660E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 11.268688843249 -4.002E+02 1.787E+00 2.646E+03
ETOT 2 10.334598222189 -9.341E-01 4.765E-03 1.064E+02
ETOT 3 10.291847840654 -4.275E-02 9.138E-05 1.206E-01
ETOT 4 10.291813279049 -3.456E-05 1.085E-05 4.395E-03
ETOT 5 10.291812640185 -6.389E-07 1.474E-07 2.216E-03
ETOT 6 10.291812030672 -6.095E-07 1.258E-08 3.204E-06
ETOT 7 10.291812029933 -7.384E-10 9.620E-09 1.785E-07
At SCF step 7 max residual= 9.62E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.313E-10; max= 96.201E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.75806884E+02 eigvalue= -1.19814311E+01 local= -1.27920188E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.50413056E+02 Hartree= 3.14183383E+01 xc= -9.88427249E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.63983163E+01 enl0= 1.17324182E+02 enl1= -6.51909959E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.01161185E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.28311402E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
Resulting in :
2DEtotal= 0.1029181203E+02 Ha. Also 2DEtotal= 0.280054447761E+03 eV
(2DErelax= -4.0116118522E+02 Ha. 2DEnonrelax= 4.1145299725E+02 Ha)
( non-var. 2DEtotal : 1.0291490092E+01 Ha)
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.2387535173E+00 0.0000000000E+00
1 1 2 1 -1.1845310496E+00 -1.7007381858E-07
1 1 3 1 -1.1845331589E+00 -3.0333440834E-07
2 1 1 1 -1.1845310496E+00 1.7007381848E-07
2 1 2 1 -2.3690614166E+00 0.0000000000E+00
2 1 3 1 -1.1845341571E+00 -1.9936645636E-06
3 1 1 1 -1.1845331589E+00 3.0333440833E-07
3 1 2 1 -1.1845341571E+00 1.9936645636E-06
3 1 3 1 -2.3690665912E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 3.8403145811E-09 0.0000000000E+00
1 1 2 1 0.0000000000E+00 0.0000000000E+00
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 0.0000000000E+00 0.0000000000E+00
2 1 2 1 0.0000000000E+00 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 12.4664746755 0.0000000000
1 1 2 1 5.1461019022 -0.0000208826
1 1 3 1 5.1456638724 -0.0000378891
1 1 1 2 -5.8722074756 0.0006086060
1 1 2 2 -4.3843834599 0.0003518205
1 1 3 2 -4.3844805467 0.0002244953
2 1 1 1 5.1460197040 0.0000134618
2 1 2 1 10.2917342746 0.0000000000
2 1 3 1 5.1456901502 0.0000074054
2 1 1 2 -4.3847693659 0.0002621649
2 1 2 2 -8.7693253316 0.0002275279
2 1 3 2 -4.3846814344 0.0002136583
3 1 1 1 5.1457519760 0.0000420448
3 1 2 1 5.1457969467 -0.0000076224
3 1 3 1 10.2914632970 0.0000000000
3 1 1 2 -4.3847279187 0.0002559528
3 1 2 2 -4.3846591060 0.0002162547
3 1 3 2 -8.7693109401 0.0000463111
1 2 1 1 -5.8722739340 -0.0006097773
1 2 2 1 -4.3845245921 -0.0002515087
1 2 3 1 -4.3847065440 -0.0002651556
1 2 1 2 12.4671295007 0.0000000000
1 2 2 2 5.1464872136 0.0000945064
1 2 3 2 5.1462463402 0.0003186569
2 2 1 1 -4.3848472921 -0.0003620053
2 2 2 1 -8.7693327442 -0.0002320724
2 2 3 1 -4.3845884383 -0.0002193650
2 2 1 2 5.1462324712 -0.0001139284
2 2 2 2 10.2916496506 0.0000000000
2 2 3 2 5.1458017456 -0.0000827489
3 2 1 1 -4.3845087172 -0.0002281349
3 2 2 1 -4.3846837924 -0.0002111326
3 2 3 1 -8.7692756726 -0.0000394471
3 2 1 2 5.1463205023 -0.0003151825
3 2 2 2 5.1458850629 0.0000858318
3 2 3 2 10.2914900824 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.5107687725 0.0000000684
1 1 2 1 -0.0488073670 0.0000019648
1 1 3 1 -0.0488100717 0.0000005268
1 1 1 2 -0.3286189566 0.0000048911
1 1 2 2 -0.0650243523 -0.0000032987
1 1 3 2 -0.0650283541 -0.0000007631
2 1 1 1 -0.0488065279 -0.0000022979
2 1 2 1 0.5107655743 0.0000002647
2 1 3 1 0.0488139152 0.0000010183
2 1 1 2 -0.0650122461 -0.0000045942
2 1 2 2 -0.3286130280 0.0000071595
2 1 3 2 0.0650249388 0.0000198806
3 1 1 1 -0.0488111759 -0.0000003403
3 1 2 1 0.0488062708 -0.0000010281
3 1 3 1 0.5107972542 -0.0000002550
3 1 1 2 -0.0650120339 0.0000031448
3 1 2 2 0.0650187203 0.0000144441
3 1 3 2 -0.3286105305 0.0000131537
1 2 1 1 -0.3286132208 -0.0000046008
1 2 2 1 -0.0650141861 0.0000048855
1 2 3 1 -0.0650291956 -0.0000040040
1 2 1 2 0.5107473975 0.0000004271
1 2 2 2 -0.0488059261 -0.0000184453
1 2 3 2 -0.0488058357 -0.0000008165
2 2 1 1 -0.0650273464 0.0000035933
2 2 2 1 -0.3286106636 -0.0000074194
2 2 3 1 0.0650329286 -0.0000139430
2 2 1 2 -0.0488055151 0.0000175735
2 2 2 2 0.5107869003 0.0000004447
2 2 3 2 0.0488379521 -0.0000094785
3 2 1 1 -0.0650104301 0.0000005864
3 2 2 1 0.0650095633 -0.0000205647
3 2 3 1 -0.3286176940 -0.0000128159
3 2 1 2 -0.0487981409 0.0000009725
3 2 2 2 0.0488231884 0.0000096169
3 2 3 2 0.5107937610 -0.0000005831
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
1.766541E-03 1.766674E-03 4.326431E-03 6.070991E-03 6.251209E-03
6.251259E-03
Phonon energies in meV :
- 4.807003E+01 4.807363E+01 1.177282E+02 1.652001E+02 1.701041E+02
- 1.701054E+02
Phonon frequencies in cm-1 :
- 3.877110E+02 3.877400E+02 9.495418E+02 1.332428E+03 1.371982E+03
- 1.371993E+03
Phonon frequencies in Thz :
- 1.162328E+01 1.162415E+01 2.846655E+01 3.994520E+01 4.113098E+01
- 4.113131E+01
Phonon energies in Kelvin :
- 5.578289E+02 5.578707E+02 1.366177E+03 1.917065E+03 1.973973E+03
- 1.973989E+03
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -4.8060384281E+00 0.0000000000E+00
1 1 2 1 -1.5121283478E+00 -3.8910601058E-06
1 1 3 1 -1.5121356918E+00 -2.9911004670E-06
2 1 1 1 -1.5121283478E+00 3.8910601057E-06
2 1 2 1 -3.0242725263E+00 0.0000000000E+00
2 1 3 1 -1.5121301334E+00 9.1270615398E-06
3 1 1 1 -1.5121356918E+00 2.9911004670E-06
3 1 2 1 -1.5121301334E+00 -9.1270615399E-06
3 1 3 1 -3.0242580854E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 3.8403145811E-09 0.0000000000E+00
1 1 2 1 0.0000000000E+00 0.0000000000E+00
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 0.0000000000E+00 0.0000000000E+00
2 1 2 1 0.0000000000E+00 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00624 -0.08044 -0.07922 -0.06218 -0.08093 -0.08093 -0.08093 -0.02971
-0.00906 0.04576 0.04933 0.01375
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16974 -2.18898 -2.15559 -1.69208 -2.20226 -2.20226 -2.20226 -0.80835
-0.24664 1.24513 1.34222 0.37405
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 41 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 41, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
================================================================================
--- !BeginCycle
iteration_state: {dtset: 41, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
--- !ResultsGS
iteration_state: {dtset: 41, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11969954E-03, 5.46220347E-10, 1.60886232E-09, ]
- [ 5.46220347E-10, -1.11969968E-03, -2.37633561E-10, ]
- [ 1.60886232E-09, -2.37633561E-10, -1.11969963E-03, ]
pressure_GPa: 3.2943E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -5.55241274E-09, 5.17370949E-08, 1.98690825E-08, ]
- [ 5.55241274E-09, -5.17370949E-08, -1.98690825E-08, ]
force_length_stats: {min: 5.56986240E-08, max: 5.56986240E-08, mean: 5.56986240E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
1 -0.000000227342 -0.000000033092 -0.000000110461
2 0.000000250629 0.000000062472 0.000000197822
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
cartesian forces (hartree/bohr) at end:
1 -0.00000000555241 0.00000005173709 0.00000001986908
2 0.00000000555241 -0.00000005173709 -0.00000001986908
frms,max,avg= 3.2157616E-08 5.1737095E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000028551652 0.00000266042816 0.00000102170922
2 0.00000028551652 -0.00000266042816 -0.00000102170922
frms,max,avg= 1.6536109E-06 2.6604282E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS41_EIG
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 41, }
comment : Components of total free energy in Hartree
kinetic : 9.14467682998358E+00
hartree : 1.03359821989624E+00
xc : -4.39530758336601E+00
Ewald energy : -1.29121750870816E+01
psp_core : 9.36307617913891E-01
local_psp : -4.85465180578579E+00
non_local_psp : -8.98109860677277E-01
total_energy : -1.19456616691169E+01
total_energy_eV : -3.25057985140029E+02
band_energy : 6.06254650255860E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141957E-06
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343558E-05
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703547E-05
================================================================================
== DATASET 42 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 42, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 817, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 41.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph_tdep_legacy_3o_DS42_EIG
Non-SCF case, kpt 1 ( 0.25000 0.25000 0.00000), residuals and eigenvalues=
1.01E-09 4.98E-09 6.08E-09 1.32E-09 4.95E-09 2.16E-09 2.91E-09 6.03E-09
2.82E-09 6.10E-09 6.59E-07 4.33E-07
-3.2074E-01 2.3439E-01 2.4013E-01 2.4013E-01 5.5883E-01 7.7230E-01
8.3118E-01 8.3118E-01 1.1561E+00 1.2078E+00 1.5023E+00 1.5929E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 42, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.267E-09, diffor: 0.000E+00, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.773E-10; max= 92.675E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS42_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.0000 (reduced coord)
-0.32074 0.23439 0.24013 0.24013 0.55883 0.77230 0.83118 0.83118
1.15607 1.20780 1.50235 1.59288
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.0000 (reduced coord)
-8.72791 6.37807 6.53418 6.53418 15.20654 21.01531 22.61768 22.61768
31.45833 32.86578 40.88100 43.34448
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 43 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 43, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 41.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 42.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.2500 0.2500 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 1.97646
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 43, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.033763111751 -4.224E+02 3.370E+00 8.974E+03
ETOT 2 13.125138601456 -9.086E-01 7.886E-03 3.344E+03
ETOT 3 12.845272632919 -2.799E-01 3.511E-04 4.259E+01
ETOT 4 12.830627163789 -1.465E-02 1.331E-05 4.178E+00
ETOT 5 12.828376871878 -2.250E-03 1.637E-06 4.212E-01
ETOT 6 12.828348308493 -2.856E-05 3.092E-08 2.511E-03
ETOT 7 12.828348179182 -1.293E-07 9.852E-09 5.280E-05
At SCF step 7 max residual= 9.85E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.586E-10; max= 98.520E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77573379E+02 eigvalue= -1.20162048E+01 local= -1.28664700E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.00207024E+02 Hartree= 5.38917605E+01 xc= -9.75888801E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.62953282E+01 enl0= 1.16328682E+02 enl1= -6.47092048E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.23649715E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 4.78562521E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
Resulting in :
2DEtotal= 0.1282834818E+02 Ha. Also 2DEtotal= 0.349077106593E+03 eV
(2DErelax= -4.2364971469E+02 Ha. 2DEnonrelax= 4.3647806287E+02 Ha)
( non-var. 2DEtotal : 1.2828527032E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 43, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.025918827557 -4.225E+02 3.831E+00 8.976E+03
ETOT 2 13.125736114655 -9.002E-01 4.075E-03 3.343E+03
ETOT 3 12.846765470090 -2.790E-01 5.390E-04 4.236E+01
ETOT 4 12.832220477459 -1.454E-02 2.141E-05 4.182E+00
ETOT 5 12.829957685081 -2.263E-03 2.162E-06 4.338E-01
ETOT 6 12.829928371739 -2.931E-05 4.147E-08 2.675E-03
ETOT 7 12.829928233012 -1.387E-07 9.846E-09 5.284E-05
At SCF step 7 max residual= 9.85E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.408E-10; max= 98.461E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77312578E+02 eigvalue= -1.19994629E+01 local= -1.28549636E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.00204825E+02 Hartree= 5.38910677E+01 xc= -9.75870098E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.63815510E+01 enl0= 1.16370364E+02 enl1= -6.47091069E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.23648133E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 4.78562521E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
Resulting in :
2DEtotal= 0.1282992823E+02 Ha. Also 2DEtotal= 0.349120102045E+03 eV
(2DErelax= -4.2364813288E+02 Ha. 2DEnonrelax= 4.3647806111E+02 Ha)
( non-var. 2DEtotal : 1.2830114236E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 43, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 12.093192717363 -4.013E+02 1.090E+00 2.110E+03
ETOT 2 11.429539598755 -6.637E-01 1.366E-03 5.838E+01
ETOT 3 11.408388090179 -2.115E-02 1.617E-04 1.718E-01
ETOT 4 11.408345543800 -4.255E-05 6.407E-07 2.248E-03
ETOT 5 11.408345300476 -2.433E-07 1.914E-08 1.287E-03
ETOT 6 11.408344606522 -6.940E-07 9.975E-09 2.116E-06
At SCF step 6 max residual= 9.97E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.671E-10; max= 99.749E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.75074455E+02 eigvalue= -1.15575775E+01 local= -1.27041253E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.50700519E+02 Hartree= 3.13377940E+01 xc= -9.46970292E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.81422399E+01 enl0= 1.15502021E+02 enl1= -6.53274969E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.01987512E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.47740455E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
Resulting in :
2DEtotal= 0.1140834461E+02 Ha. Also 2DEtotal= 0.310436844295E+03 eV
(2DErelax= -4.0198751195E+02 Ha. 2DEnonrelax= 4.1339585656E+02 Ha)
( non-var. 2DEtotal : 1.1408112370E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.250000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 43, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.034609995827 -4.224E+02 3.370E+00 8.972E+03
ETOT 2 13.125242989043 -9.094E-01 4.142E-03 3.340E+03
ETOT 3 12.845875753766 -2.794E-01 3.338E-04 4.260E+01
ETOT 4 12.831268750171 -1.461E-02 2.767E-05 4.162E+00
ETOT 5 12.829026325957 -2.242E-03 1.870E-06 4.200E-01
ETOT 6 12.828997838672 -2.849E-05 3.137E-08 2.490E-03
ETOT 7 12.828997710863 -1.278E-07 9.697E-09 5.307E-05
At SCF step 7 max residual= 9.70E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.313E-10; max= 96.969E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77393651E+02 eigvalue= -1.20110837E+01 local= -1.28582695E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.00205964E+02 Hartree= 5.38915501E+01 xc= -9.75881296E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.63407933E+01 enl0= 1.16375415E+02 enl1= -6.47091971E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.23649117E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 4.78562521E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
Resulting in :
2DEtotal= 0.1282899771E+02 Ha. Also 2DEtotal= 0.349094781249E+03 eV
(2DErelax= -4.2364911675E+02 Ha. 2DEnonrelax= 4.3647811447E+02 Ha)
( non-var. 2DEtotal : 1.2829147059E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.250000 0.000000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 43, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.028043320591 -4.225E+02 3.830E+00 8.978E+03
ETOT 2 13.125827102499 -9.022E-01 8.901E-03 3.343E+03
ETOT 3 12.846828917668 -2.790E-01 5.702E-04 4.228E+01
ETOT 4 12.832286470641 -1.454E-02 1.534E-05 4.179E+00
ETOT 5 12.830023532259 -2.263E-03 2.158E-06 4.360E-01
ETOT 6 12.829994135638 -2.940E-05 4.931E-08 2.696E-03
ETOT 7 12.829993995585 -1.401E-07 9.778E-09 5.260E-05
At SCF step 7 max residual= 9.78E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.983E-10; max= 97.781E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77506756E+02 eigvalue= -1.20061151E+01 local= -1.28636486E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.00206500E+02 Hartree= 5.38913263E+01 xc= -9.75875305E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.63279729E+01 enl0= 1.16323056E+02 enl1= -6.47089368E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.23648111E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 4.78562521E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
Resulting in :
2DEtotal= 0.1282999400E+02 Ha. Also 2DEtotal= 0.349121891535E+03 eV
(2DErelax= -4.2364811146E+02 Ha. 2DEnonrelax= 4.3647810546E+02 Ha)
( non-var. 2DEtotal : 1.2830171279E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.250000 0.000000
Perturbation : displacement of atom 2 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 43, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 12.093659049554 -4.013E+02 1.090E+00 2.110E+03
ETOT 2 11.430092563743 -6.636E-01 4.630E-03 5.835E+01
ETOT 3 11.408951134756 -2.114E-02 9.871E-05 1.730E-01
ETOT 4 11.408908511782 -4.262E-05 1.451E-06 2.575E-03
ETOT 5 11.408908229842 -2.819E-07 5.658E-08 1.455E-03
ETOT 6 11.408907465974 -7.639E-07 9.933E-09 5.192E-06
At SCF step 6 max residual= 9.93E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.558E-10; max= 99.332E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.75075182E+02 eigvalue= -1.15577861E+01 local= -1.27043349E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.50701474E+02 Hartree= 3.13378782E+01 xc= -9.46973844E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.81410431E+01 enl0= 1.15504230E+02 enl1= -6.53272980E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.01986995E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.47740455E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
Resulting in :
2DEtotal= 0.1140890747E+02 Ha. Also 2DEtotal= 0.310452160480E+03 eV
(2DErelax= -4.0198699514E+02 Ha. 2DEnonrelax= 4.1339590261E+02 Ha)
( non-var. 2DEtotal : 1.1408675419E+01 Ha)
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.3636896574E+00 0.0000000000E+00
1 1 2 1 -1.1655776627E+00 4.3589745266E-03
1 1 3 1 -1.2155373166E+00 4.3595019700E-03
2 1 1 1 -1.1655776627E+00 -4.3589745266E-03
2 1 2 1 -2.3447815375E+00 0.0000000000E+00
2 1 3 1 -1.1966129761E+00 -4.3463977577E-03
3 1 1 1 -1.2155373166E+00 -4.3595019700E-03
3 1 2 1 -1.1966129761E+00 4.3463977577E-03
3 1 3 1 -2.4121417036E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 2.2155631632E-03 0.0000000000E+00
1 1 2 1 2.2154742351E-03 -2.0542155532E-08
1 1 3 1 -2.7711572298E-08 1.4380006772E-08
2 1 1 1 2.2154742351E-03 2.0542155532E-08
2 1 2 1 2.2153853107E-03 0.0000000000E+00
2 1 3 1 -2.7710593341E-08 1.4379172654E-08
3 1 1 1 -2.7711572298E-08 -1.4380006772E-08
3 1 2 1 -2.7710593341E-08 -1.4379172654E-08
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 12.8285270312 0.0000000000
1 1 2 1 7.1256353703 0.0002224163
1 1 3 1 5.7038703090 0.0003738045
1 1 1 2 -4.4621047757 4.4610976503
1 1 2 2 -2.9013651862 1.0429009090
1 1 3 2 -3.4188997807 1.5596307422
2 1 1 1 7.1256651397 -0.0001328239
2 1 2 1 12.8301142356 0.0000000000
2 1 3 1 5.7045218394 -0.0001664923
2 1 1 2 -2.9022809484 1.0424677419
2 1 2 2 -4.4618015350 4.4608930050
2 1 3 2 -3.4193521510 1.5586099229
3 1 1 1 5.7038005728 -0.0002534928
3 1 2 1 5.7044693231 0.0002835540
3 1 3 1 11.4081123692 0.0000000000
3 1 1 2 -3.4186033085 1.5598689169
3 1 2 2 -3.4186908822 1.5594149709
3 1 3 2 -6.8373911353 3.1190385373
1 2 1 1 -4.4621222914 -4.4610879714
1 2 2 1 -2.9022928906 -1.0424704989
1 2 3 1 -3.4186308449 -1.5598682442
1 2 1 2 12.8291470578 0.0000000000
1 2 2 2 7.1251314176 0.0003340622
1 2 3 2 5.7045690033 0.0006556152
2 2 1 1 -2.9013964840 -1.0429115065
2 2 2 1 -4.4617795388 -4.4608896685
2 2 3 1 -3.4187217685 -1.5594626499
2 2 1 2 7.1251280787 -0.0004809260
2 2 2 2 12.8301712782 0.0000000000
2 2 3 2 5.7039209548 -0.0001669791
3 2 1 1 -3.4188137133 -1.5596696254
3 2 2 1 -3.4192223767 -1.5586831764
3 2 3 1 -6.8374070934 -3.1189695364
3 2 1 2 5.7045091733 -0.0008791065
3 2 2 2 5.7038766362 -0.0000272083
3 2 3 2 11.4086754174 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.5120963606 -0.0000020837
1 1 2 1 0.0000169315 -0.0000221689
1 1 3 1 0.0000252038 0.0000048281
1 1 1 2 -0.2235002035 0.2234103051
1 1 2 2 -0.0834349368 -0.0834496282
1 1 3 2 -0.0000014186 0.0000141028
2 1 1 1 0.0000177044 0.0000261905
2 1 2 1 0.5120370962 -0.0000019379
2 1 3 1 -0.0000181328 -0.0000034787
2 1 1 2 -0.0834185619 -0.0834241826
2 1 2 2 -0.2234759667 0.2234765040
2 1 3 2 0.0000057702 -0.0000030895
3 1 1 1 0.0000262248 0.0000005724
3 1 2 1 -0.0000136662 0.0000087333
3 1 3 1 0.6396811200 -0.0000033168
3 1 1 2 0.0000100050 -0.0000025901
3 1 2 2 -0.0000486442 -0.0000332245
3 1 3 2 -0.1770684949 0.1770567306
1 2 1 1 -0.2234985849 -0.2234100212
1 2 2 1 -0.0834210472 0.0834248256
1 2 3 1 0.0000157351 -0.0000007084
1 2 1 2 0.5120891845 0.0000039539
1 2 2 2 -0.0000089536 -0.0000408783
1 2 3 2 0.0000309573 -0.0000201705
2 2 1 1 -0.0834353099 0.0834508988
2 2 2 1 -0.2234761596 -0.2234725069
2 2 3 1 -0.0000439693 0.0000283922
2 2 1 2 -0.0000082573 0.0000342859
2 2 2 2 0.5121466671 0.0000026385
2 2 3 2 -0.0000439571 -0.0000205119
3 2 1 1 -0.0000020314 -0.0000159014
3 2 2 1 0.0000044769 -0.0000003191
3 2 3 1 -0.1770732561 -0.1770516177
3 2 1 2 0.0000330965 0.0000101385
3 2 2 2 -0.0000414214 0.0000117953
3 2 3 2 0.6396807919 0.0000060781
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.00000
Phonon energies in Hartree :
2.824902E-03 2.825477E-03 4.216573E-03 6.228575E-03 6.228715E-03
6.375969E-03
Phonon energies in meV :
- 7.686949E+01 7.688513E+01 1.147388E+02 1.694881E+02 1.694920E+02
- 1.734989E+02
Phonon frequencies in cm-1 :
- 6.199943E+02 6.201204E+02 9.254307E+02 1.367014E+03 1.367045E+03
- 1.399363E+03
Phonon frequencies in Thz :
- 1.858696E+01 1.859074E+01 2.774372E+01 4.098205E+01 4.098298E+01
- 4.195186E+01
Phonon energies in Kelvin :
- 8.920324E+02 8.922138E+02 1.331487E+03 1.966826E+03 1.966870E+03
- 2.013369E+03
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -4.5403059771E+00 0.0000000000E+00
1 1 2 1 -2.9321600857E+00 1.3978759346E-05
1 1 3 1 -1.6081002558E+00 -1.5425950374E-05
2 1 1 1 -2.9321600857E+00 -1.3978759346E-05
2 1 2 1 -4.5402384564E+00 0.0000000000E+00
2 1 3 1 -1.6081146618E+00 -1.2148221256E-05
3 1 1 1 -1.6081002558E+00 1.5425950374E-05
3 1 2 1 -1.6081146618E+00 1.2148221256E-05
3 1 3 1 -3.2162666319E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 2.2155631632E-03 0.0000000000E+00
1 1 2 1 2.2154742351E-03 -2.0542155532E-08
1 1 3 1 -2.7711572298E-08 1.4380006772E-08
2 1 1 1 2.2154742351E-03 2.0542155532E-08
2 1 2 1 2.2153853107E-03 0.0000000000E+00
2 1 3 1 -2.7710593341E-08 1.4379172654E-08
3 1 1 1 -2.7711572298E-08 -1.4380006772E-08
3 1 2 1 -2.7710593341E-08 -1.4379172654E-08
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00567 -0.05565 -0.05861 -0.05605 -0.05121 -0.05121 -0.05121 -0.00629
-0.00411 0.00716 0.01106 0.00365
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.15434 -1.51440 -1.59477 -1.52507 -1.39343 -1.39343 -1.39343 -0.17118
-0.11179 0.19470 0.30108 0.09937
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 51 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 51, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
================================================================================
--- !BeginCycle
iteration_state: {dtset: 51, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
--- !ResultsGS
iteration_state: {dtset: 51, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11969954E-03, 5.46220347E-10, 1.60886232E-09, ]
- [ 5.46220347E-10, -1.11969968E-03, -2.37633561E-10, ]
- [ 1.60886232E-09, -2.37633561E-10, -1.11969963E-03, ]
pressure_GPa: 3.2943E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -5.55241274E-09, 5.17370949E-08, 1.98690825E-08, ]
- [ 5.55241274E-09, -5.17370949E-08, -1.98690825E-08, ]
force_length_stats: {min: 5.56986240E-08, max: 5.56986240E-08, mean: 5.56986240E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
1 -0.000000227342 -0.000000033092 -0.000000110461
2 0.000000250629 0.000000062472 0.000000197822
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
cartesian forces (hartree/bohr) at end:
1 -0.00000000555241 0.00000005173709 0.00000001986908
2 0.00000000555241 -0.00000005173709 -0.00000001986908
frms,max,avg= 3.2157616E-08 5.1737095E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000028551652 0.00000266042816 0.00000102170922
2 0.00000028551652 -0.00000266042816 -0.00000102170922
frms,max,avg= 1.6536109E-06 2.6604282E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS51_EIG
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 51, }
comment : Components of total free energy in Hartree
kinetic : 9.14467682998358E+00
hartree : 1.03359821989624E+00
xc : -4.39530758336601E+00
Ewald energy : -1.29121750870816E+01
psp_core : 9.36307617913891E-01
local_psp : -4.85465180578579E+00
non_local_psp : -8.98109860677277E-01
total_energy : -1.19456616691169E+01
total_energy_eV : -3.25057985140029E+02
band_energy : 6.06254650255860E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141957E-06
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343558E-05
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703547E-05
================================================================================
== DATASET 52 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 52, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 806, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 51.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph_tdep_legacy_3o_DS52_EIG
Non-SCF case, kpt 1 ( 0.50000 0.25000 0.00000), residuals and eigenvalues=
7.10E-09 7.99E-10 3.65E-10 3.02E-09 4.74E-10 1.84E-09 7.65E-09 2.41E-09
1.86E-09 6.11E-09 9.48E-09 1.40E-07
-1.7826E-01 -7.4865E-03 1.4292E-01 2.1161E-01 6.1732E-01 8.1834E-01
8.7550E-01 9.0197E-01 1.1461E+00 1.2733E+00 1.4168E+00 1.5350E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 52, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.452E-09, diffor: 0.000E+00, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.195E-10; max= 94.520E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS52_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.2500 0.0000 (reduced coord)
-0.17826 -0.00749 0.14292 0.21161 0.61732 0.81834 0.87550 0.90197
1.14615 1.27333 1.41685 1.53498
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.2500 0.0000 (reduced coord)
-4.85079 -0.20372 3.88913 5.75813 16.79812 22.26815 23.82352 24.54398
31.18826 34.64901 38.55434 41.76886
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 53 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 53, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 51.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 52.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.2500 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93649
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 53, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 15.415529777751 -4.253E+02 3.161E+00 1.502E+04
ETOT 2 13.900248703270 -1.515E+00 1.159E-02 6.529E+03
ETOT 3 12.453056514510 -1.447E+00 2.019E-03 1.265E+02
ETOT 4 12.404540463043 -4.852E-02 2.364E-05 2.528E+00
ETOT 5 12.403942000145 -5.985E-04 5.147E-07 9.045E-02
ETOT 6 12.403922477655 -1.952E-05 2.250E-08 8.814E-04
ETOT 7 12.403922327624 -1.500E-07 9.971E-09 8.539E-06
At SCF step 7 max residual= 9.97E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.963E-10; max= 99.706E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.79287493E+02 eigvalue= -1.27519915E+01 local= -1.30686299E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.10352136E+02 Hartree= 5.83948274E+01 xc= -1.02586935E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.57020738E+01 enl0= 1.18662779E+02 enl1= -6.46345970E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.28347916E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 5.21300273E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
Resulting in :
2DEtotal= 0.1240392233E+02 Ha. Also 2DEtotal= 0.337527891827E+03 eV
(2DErelax= -4.2834791578E+02 Ha. 2DEnonrelax= 4.4075183811E+02 Ha)
( non-var. 2DEtotal : 1.2402785042E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 53, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 13.944206322432 -4.090E+02 3.853E+00 7.495E+03
ETOT 2 12.668457833945 -1.276E+00 4.377E-03 2.247E+03
ETOT 3 12.156719139044 -5.117E-01 1.071E-03 1.337E+02
ETOT 4 12.118396196145 -3.832E-02 3.730E-05 2.268E+00
ETOT 5 12.117917021646 -4.792E-04 5.308E-07 9.329E-02
ETOT 6 12.117888624775 -2.840E-05 3.653E-08 9.592E-04
ETOT 7 12.117888445443 -1.793E-07 9.766E-09 1.714E-05
At SCF step 7 max residual= 9.77E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.293E-10; max= 97.655E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.75931274E+02 eigvalue= -1.19557043E+01 local= -1.27946492E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.77430008E+02 Hartree= 4.19265399E+01 xc= -1.00995306E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.67742702E+01 enl0= 1.16209155E+02 enl1= -6.44247458E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.10837955E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 3.43340345E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
Resulting in :
2DEtotal= 0.1211788845E+02 Ha. Also 2DEtotal= 0.329744514062E+03 eV
(2DErelax= -4.1083795504E+02 Ha. 2DEnonrelax= 4.2295584349E+02 Ha)
( non-var. 2DEtotal : 1.2117110161E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 53, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 10.833957123062 -4.040E+02 1.151E+00 3.322E+03
ETOT 2 9.8016121748495 -1.032E+00 2.693E-03 1.349E+02
ETOT 3 9.7548297066571 -4.678E-02 6.087E-05 1.710E-01
ETOT 4 9.7547870051547 -4.270E-05 1.921E-07 2.654E-03
ETOT 5 9.7547866625798 -3.426E-07 9.923E-09 1.415E-03
At SCF step 5 max residual= 9.92E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.271E-10; max= 99.230E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76382947E+02 eigvalue= -1.19769859E+01 local= -1.28484127E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.57932357E+02 Hartree= 3.46334232E+01 xc= -1.00372356E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.72592693E+01 enl0= 1.17350161E+02 enl1= -6.52321503E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.05126409E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.62593849E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
Resulting in :
2DEtotal= 0.9754786663E+01 Ha. Also 2DEtotal= 0.265441244348E+03 eV
(2DErelax= -4.0512640932E+02 Ha. 2DEnonrelax= 4.1488119599E+02 Ha)
( non-var. 2DEtotal : 9.7542657862E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.250000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 53, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 15.416368872475 -4.253E+02 2.727E+00 1.501E+04
ETOT 2 13.900802487798 -1.516E+00 1.214E-02 6.529E+03
ETOT 3 12.453171569051 -1.448E+00 2.249E-03 1.266E+02
ETOT 4 12.404613902703 -4.856E-02 2.363E-05 2.519E+00
ETOT 5 12.404017083432 -5.968E-04 5.032E-07 9.041E-02
ETOT 6 12.403997642881 -1.944E-05 2.107E-08 8.693E-04
ETOT 7 12.403997493475 -1.494E-07 9.943E-09 8.477E-06
At SCF step 7 max residual= 9.94E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.036E-10; max= 99.427E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.79287742E+02 eigvalue= -1.27520238E+01 local= -1.30686425E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.10352802E+02 Hartree= 5.83949187E+01 xc= -1.02587433E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.57018314E+01 enl0= 1.18662801E+02 enl1= -6.46345191E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.28347892E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 5.21300273E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
Resulting in :
2DEtotal= 0.1240399749E+02 Ha. Also 2DEtotal= 0.337529937193E+03 eV
(2DErelax= -4.2834789221E+02 Ha. 2DEnonrelax= 4.4075188970E+02 Ha)
( non-var. 2DEtotal : 1.2402893590E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.250000 0.000000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 53, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 13.946462397396 -4.090E+02 3.597E+00 7.495E+03
ETOT 2 12.668678875158 -1.278E+00 1.058E-02 2.249E+03
ETOT 3 12.156420621060 -5.123E-01 7.464E-04 1.341E+02
ETOT 4 12.118005722922 -3.841E-02 3.854E-05 2.263E+00
ETOT 5 12.117528258036 -4.775E-04 6.187E-07 9.437E-02
ETOT 6 12.117499523024 -2.874E-05 2.679E-08 9.750E-04
ETOT 7 12.117499343525 -1.795E-07 9.629E-09 1.712E-05
At SCF step 7 max residual= 9.63E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.292E-10; max= 96.291E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.75931200E+02 eigvalue= -1.19557051E+01 local= -1.27946383E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.77430901E+02 Hartree= 4.19268606E+01 xc= -1.00996196E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.67745507E+01 enl0= 1.16209036E+02 enl1= -6.44247427E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.10838388E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 3.43340345E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
Resulting in :
2DEtotal= 0.1211749934E+02 Ha. Also 2DEtotal= 0.329733926060E+03 eV
(2DErelax= -4.1083838849E+02 Ha. 2DEnonrelax= 4.2295588783E+02 Ha)
( non-var. 2DEtotal : 1.2116723961E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.250000 0.000000
Perturbation : displacement of atom 2 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 53, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 10.833943235740 -4.040E+02 1.054E+00 3.322E+03
ETOT 2 9.8011590118513 -1.033E+00 2.691E-03 1.349E+02
ETOT 3 9.7543764508414 -4.678E-02 5.672E-05 1.713E-01
ETOT 4 9.7543336254553 -4.283E-05 1.968E-07 2.237E-03
ETOT 5 9.7543333264451 -2.990E-07 9.730E-09 9.831E-04
At SCF step 5 max residual= 9.73E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.837E-10; max= 97.299E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76382606E+02 eigvalue= -1.19769366E+01 local= -1.28483951E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.57932940E+02 Hartree= 3.46336825E+01 xc= -1.00373264E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.72597709E+01 enl0= 1.17350110E+02 enl1= -6.52321924E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.05126909E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.62593849E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
Resulting in :
2DEtotal= 0.9754333326E+01 Ha. Also 2DEtotal= 0.265428908444E+03 eV
(2DErelax= -4.0512690871E+02 Ha. 2DEnonrelax= 4.1488124204E+02 Ha)
( non-var. 2DEtotal : 9.7538100758E+00 Ha)
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.2339675028E+00 0.0000000000E+00
1 1 2 1 -1.1306743673E+00 -2.1563320613E-02
1 1 3 1 -1.1703987936E+00 6.2320505645E-07
2 1 1 1 -1.1306743673E+00 2.1563320613E-02
2 1 2 1 -2.3297696629E+00 0.0000000000E+00
2 1 3 1 -1.1703933893E+00 4.9135790411E-06
3 1 1 1 -1.1703987936E+00 -6.2320505650E-07
3 1 2 1 -1.1703933893E+00 -4.9135790411E-06
3 1 3 1 -2.3407926771E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 2.6565821519E-09 0.0000000000E+00
1 1 2 1 1.4781927678E-09 1.4116522874E-10
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 1.4781927678E-09 -1.4116522874E-10
2 1 2 1 8.3000695331E-10 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 12.4027850328 -0.0000000000
1 1 2 1 6.1647317804 1.1768089000
1 1 3 1 4.8793340607 0.0014041578
1 1 1 2 -2.8606035944 1.7886346865
1 1 2 2 -2.2673606768 0.8211023486
1 1 3 2 -2.5138713487 0.8033729297
2 1 1 1 6.1645885523 -1.1765240985
2 1 2 1 12.1171101500 -0.0000000000
2 1 3 1 4.8773937838 0.0011976279
2 1 1 2 -2.2671086200 0.8211598291
2 1 2 2 -3.0091553139 1.6191639825
2 1 3 2 -2.5138606151 0.8044624541
3 1 1 1 4.8763508401 0.0001540536
3 1 2 1 4.8767767933 0.0001184295
3 1 3 1 9.7542657760 0.0000000000
3 1 1 2 -2.5134902571 0.8049811522
3 1 2 2 -2.5138077277 0.8049524780
3 1 3 2 -5.0283713614 1.6096419147
1 2 1 1 -2.8605657429 -1.7886355655
1 2 2 1 -2.2675592115 -0.8211874944
1 2 3 1 -2.5125324328 -0.8033861665
1 2 1 2 12.4028935812 0.0000000000
1 2 2 2 6.1644757618 -1.1768513235
1 2 3 2 4.8783018677 -0.0017800801
2 2 1 1 -2.2668630298 -0.8210707470
2 2 2 1 -3.0091691081 -1.6191701796
2 2 3 1 -2.5135217325 -0.8048442679
2 2 1 2 6.1643568151 1.1765642768
2 2 2 2 12.1167239506 0.0000000000
2 2 3 2 4.8769001650 -0.0011301451
3 2 1 1 -2.5133887809 -0.8052757579
3 2 2 1 -2.5137648606 -0.8051535907
3 2 3 1 -5.0283402123 -1.6096423408
3 2 1 2 4.8761622314 -0.0000737801
3 2 2 2 4.8764658856 -0.0000721705
3 2 3 2 9.7538100656 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.4924928402 -0.0000118269
1 1 2 1 -0.0547332756 0.0000025563
1 1 3 1 -0.0063968573 -0.0528071144
1 1 1 2 -0.1428319704 0.0757758253
1 1 2 2 -0.0828796262 -0.0034737786
1 1 3 2 -0.0033045664 -0.0038201918
2 1 1 1 -0.0546270610 0.0000102278
2 1 2 1 0.4925608147 -0.0000009572
2 1 3 1 0.0063457687 0.0528193455
2 1 1 2 -0.0828943585 -0.0035239720
2 1 2 2 -0.1428182016 0.0757282062
2 1 3 2 0.0033527478 0.0038332862
3 1 1 1 -0.0063627329 0.0528770589
3 1 2 1 0.0064732495 -0.0527602707
3 1 3 1 0.6080854171 -0.0000581176
3 1 1 2 -0.0033182546 -0.0038447680
3 1 2 2 0.0033469557 0.0037636770
3 1 3 2 -0.1206933943 0.0772502630
1 2 1 1 -0.1428555474 -0.0757822560
1 2 2 1 -0.0828995401 0.0034636456
1 2 3 1 -0.0032707725 0.0038211388
1 2 1 2 0.4924966707 0.0000210656
1 2 2 2 -0.0547333866 0.0000081085
1 2 3 2 -0.0064204873 0.0528018564
2 2 1 1 -0.0828720141 0.0035345802
2 2 2 1 -0.1427942587 -0.0757222889
2 2 3 1 0.0033240349 -0.0038564658
2 2 1 2 -0.0546568370 -0.0000209934
2 2 2 2 0.4925459595 -0.0000081807
2 2 3 2 0.0063674323 -0.0528084078
3 2 1 1 -0.0032911090 0.0038297831
3 2 2 1 0.0033937245 -0.0037664058
3 2 3 1 -0.1207319951 -0.0772303507
3 2 1 2 -0.0063956542 -0.0528850720
3 2 2 2 0.0064581364 0.0527544386
3 2 3 2 0.6081034667 0.0000621499
Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.00000
Phonon energies in Hartree :
3.028713E-03 4.428665E-03 4.467284E-03 5.551721E-03 5.565472E-03
5.915126E-03
Phonon energies in meV :
- 8.241547E+01 1.205101E+02 1.215610E+02 1.510700E+02 1.514442E+02
- 1.609588E+02
Phonon frequencies in cm-1 :
- 6.647256E+02 9.719796E+02 9.804555E+02 1.218462E+03 1.221480E+03
- 1.298220E+03
Phonon frequencies in Thz :
- 1.992797E+01 2.913921E+01 2.939332E+01 3.652857E+01 3.661905E+01
- 3.891966E+01
Phonon energies in Kelvin :
- 9.563907E+02 1.398460E+03 1.410655E+03 1.753093E+03 1.757435E+03
- 1.867847E+03
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -4.3724154032E+00 0.0000000000E+00
1 1 2 1 -2.0340180179E+00 5.0172401953E-02
1 1 3 1 -1.5968309697E+00 -4.1291452361E-05
2 1 1 1 -2.0340180179E+00 -5.0172401953E-02
2 1 2 1 -3.5688086170E+00 0.0000000000E+00
2 1 3 1 -1.5969306198E+00 -4.2462918243E-05
3 1 1 1 -1.5968309697E+00 4.1291452361E-05
3 1 2 1 -1.5969306198E+00 4.2462918243E-05
3 1 3 1 -3.1939463712E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 2.6565821519E-09 0.0000000000E+00
1 1 2 1 1.4781927678E-09 1.4116522874E-10
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 1.4781927678E-09 -1.4116522874E-10
2 1 2 1 8.3000695331E-10 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00493 -0.05441 -0.05640 -0.05235 -0.07935 -0.07935 -0.07935 0.01379
-0.00815 0.00336 0.00566 0.00073
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.13419 -1.48064 -1.53459 -1.42454 -2.15915 -2.15915 -2.15915 0.37517
-0.22170 0.09131 0.15414 0.01987
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 61 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 61, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
================================================================================
--- !BeginCycle
iteration_state: {dtset: 61, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
--- !ResultsGS
iteration_state: {dtset: 61, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11969954E-03, 5.46220347E-10, 1.60886232E-09, ]
- [ 5.46220347E-10, -1.11969968E-03, -2.37633561E-10, ]
- [ 1.60886232E-09, -2.37633561E-10, -1.11969963E-03, ]
pressure_GPa: 3.2943E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -5.55241274E-09, 5.17370949E-08, 1.98690825E-08, ]
- [ 5.55241274E-09, -5.17370949E-08, -1.98690825E-08, ]
force_length_stats: {min: 5.56986240E-08, max: 5.56986240E-08, mean: 5.56986240E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
1 -0.000000227342 -0.000000033092 -0.000000110461
2 0.000000250629 0.000000062472 0.000000197822
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
cartesian forces (hartree/bohr) at end:
1 -0.00000000555241 0.00000005173709 0.00000001986908
2 0.00000000555241 -0.00000005173709 -0.00000001986908
frms,max,avg= 3.2157616E-08 5.1737095E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000028551652 0.00000266042816 0.00000102170922
2 0.00000028551652 -0.00000266042816 -0.00000102170922
frms,max,avg= 1.6536109E-06 2.6604282E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS61_EIG
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 61, }
comment : Components of total free energy in Hartree
kinetic : 9.14467682998358E+00
hartree : 1.03359821989624E+00
xc : -4.39530758336601E+00
Ewald energy : -1.29121750870816E+01
psp_core : 9.36307617913891E-01
local_psp : -4.85465180578579E+00
non_local_psp : -8.98109860677277E-01
total_energy : -1.19456616691169E+01
total_energy_eV : -3.25057985140029E+02
band_energy : 6.06254650255860E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141957E-06
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343558E-05
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703547E-05
================================================================================
== DATASET 62 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 62, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 817, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 61.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph_tdep_legacy_3o_DS62_EIG
Non-SCF case, kpt 1 ( -0.25000 0.25000 0.00000), residuals and eigenvalues=
3.73E-09 4.87E-09 1.51E-09 1.45E-09 3.63E-09 3.42E-09 5.52E-10 5.98E-10
1.51E-09 1.59E-09 1.77E-09 5.82E-06
-2.3780E-01 7.3854E-02 1.0683E-01 2.8354E-01 6.8893E-01 7.6988E-01
8.6080E-01 9.2245E-01 1.1158E+00 1.1609E+00 1.3129E+00 1.6208E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 62, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.476E-09, diffor: 0.000E+00, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.606E-10; max= 94.759E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS62_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-0.23780 0.07385 0.10683 0.28354 0.68893 0.76988 0.86080 0.92245
1.11584 1.16087 1.31286 1.62085
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-6.47090 2.00968 2.90692 7.71561 18.74687 20.94956 23.42367 25.10107
30.36354 31.58882 35.72466 44.10551
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 63 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 63, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 61.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 62.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= -0.2500 0.2500 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 1.97419
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 63, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.292941954306 -4.129E+02 3.051E+00 8.349E+03
ETOT 2 13.138922447337 -1.154E+00 1.633E-02 2.950E+03
ETOT 3 12.498050709134 -6.409E-01 1.105E-03 1.022E+02
ETOT 4 12.455081471940 -4.297E-02 3.858E-05 3.716E+00
ETOT 5 12.454223032557 -8.584E-04 1.044E-06 1.514E-01
ETOT 6 12.454197127847 -2.590E-05 1.879E-08 4.543E-04
ETOT 7 12.454197067062 -6.078E-08 9.893E-09 4.348E-06
At SCF step 7 max residual= 9.89E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.922E-10; max= 98.934E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77165900E+02 eigvalue= -1.21190118E+01 local= -1.28883067E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.84623830E+02 Hartree= 4.55473520E+01 xc= -1.00185462E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.61047950E+01 enl0= 1.16929854E+02 enl1= -6.44829174E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.14725729E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 3.85581151E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
Resulting in :
2DEtotal= 0.1245419707E+02 Ha. Also 2DEtotal= 0.338895937060E+03 eV
(2DErelax= -4.1472572882E+02 Ha. 2DEnonrelax= 4.2717992588E+02 Ha)
( non-var. 2DEtotal : 1.2453423798E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 63, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.286513533222 -4.129E+02 3.438E+00 8.339E+03
ETOT 2 13.139138458247 -1.147E+00 1.447E-02 2.942E+03
ETOT 3 12.499278649814 -6.399E-01 9.630E-04 1.025E+02
ETOT 4 12.456192287757 -4.309E-02 3.612E-05 3.689E+00
ETOT 5 12.455339907101 -8.524E-04 6.130E-07 1.527E-01
ETOT 6 12.455313957361 -2.595E-05 1.940E-08 4.440E-04
ETOT 7 12.455313897528 -5.983E-08 9.896E-09 3.975E-06
At SCF step 7 max residual= 9.90E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.778E-10; max= 98.958E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76876611E+02 eigvalue= -1.20912768E+01 local= -1.28764062E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.84624159E+02 Hartree= 4.55471567E+01 xc= -1.00185244E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.62287454E+01 enl0= 1.16947311E+02 enl1= -6.44826412E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.14724610E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 3.85581151E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
Resulting in :
2DEtotal= 0.1245531390E+02 Ha. Also 2DEtotal= 0.338926327562E+03 eV
(2DErelax= -4.1472461023E+02 Ha. 2DEnonrelax= 4.2717992413E+02 Ha)
( non-var. 2DEtotal : 1.2454638572E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 63, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 11.924421496655 -3.996E+02 4.632E+00 1.827E+03
ETOT 2 11.311551724640 -6.129E-01 2.024E-03 4.230E+01
ETOT 3 11.295592745206 -1.596E-02 4.472E-05 1.003E-01
ETOT 4 11.295566504310 -2.624E-05 1.079E-07 2.143E-03
ETOT 5 11.295566148241 -3.561E-07 9.877E-09 1.084E-03
At SCF step 5 max residual= 9.88E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.978E-10; max= 98.768E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76490076E+02 eigvalue= -1.17795569E+01 local= -1.27548321E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.48076488E+02 Hartree= 2.99179040E+01 xc= -9.48102029E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.71621609E+01 enl0= 1.15489874E+02 enl1= -6.52425018E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.00250389E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.29241445E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
Resulting in :
2DEtotal= 0.1129556615E+02 Ha. Also 2DEtotal= 0.307367986376E+03 eV
(2DErelax= -4.0025038943E+02 Ha. 2DEnonrelax= 4.1154595558E+02 Ha)
( non-var. 2DEtotal : 1.1295202553E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.250000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 63, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.294520328100 -4.129E+02 2.414E+00 8.348E+03
ETOT 2 13.139630684029 -1.155E+00 1.271E-02 2.950E+03
ETOT 3 12.498675161318 -6.410E-01 6.559E-04 1.021E+02
ETOT 4 12.455748164316 -4.293E-02 3.594E-05 3.715E+00
ETOT 5 12.454889382416 -8.588E-04 7.298E-07 1.504E-01
ETOT 6 12.454863658388 -2.572E-05 2.089E-08 4.475E-04
ETOT 7 12.454863598076 -6.031E-08 9.991E-09 4.345E-06
At SCF step 7 max residual= 9.99E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.983E-10; max= 99.912E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77160797E+02 eigvalue= -1.21236477E+01 local= -1.28884308E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.84622849E+02 Hartree= 4.55470401E+01 xc= -1.00184611E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.61061442E+01 enl0= 1.16939090E+02 enl1= -6.44828919E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.14725114E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 3.85581151E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
Resulting in :
2DEtotal= 0.1245486360E+02 Ha. Also 2DEtotal= 0.338914074291E+03 eV
(2DErelax= -4.1472511388E+02 Ha. 2DEnonrelax= 4.2717997748E+02 Ha)
( non-var. 2DEtotal : 1.2454093436E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.250000 0.000000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 63, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.285954885689 -4.129E+02 2.688E+00 8.340E+03
ETOT 2 13.139214194121 -1.147E+00 8.911E-03 2.945E+03
ETOT 3 12.498427198421 -6.408E-01 9.108E-04 1.025E+02
ETOT 4 12.455300031117 -4.313E-02 3.866E-05 3.696E+00
ETOT 5 12.454447780171 -8.523E-04 1.026E-06 1.517E-01
ETOT 6 12.454421912473 -2.587E-05 1.374E-08 4.348E-04
ETOT 7 12.454421854039 -5.843E-08 9.989E-09 3.916E-06
At SCF step 7 max residual= 9.99E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.803E-10; max= 99.890E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76879000E+02 eigvalue= -1.20949784E+01 local= -1.28767054E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.84623363E+02 Hartree= 4.55471708E+01 xc= -1.00185202E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.62336815E+01 enl0= 1.16947592E+02 enl1= -6.44829075E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.14725547E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 3.85581151E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
Resulting in :
2DEtotal= 0.1245442185E+02 Ha. Also 2DEtotal= 0.338902053825E+03 eV
(2DErelax= -4.1472554662E+02 Ha. 2DEnonrelax= 4.2717996847E+02 Ha)
( non-var. 2DEtotal : 1.2453749485E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.250000 0.000000
Perturbation : displacement of atom 2 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 63, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 11.924133933732 -3.996E+02 1.110E+00 1.827E+03
ETOT 2 11.310711470318 -6.134E-01 1.744E-03 4.233E+01
ETOT 3 11.294741190322 -1.597E-02 3.697E-05 1.004E-01
ETOT 4 11.294714958374 -2.623E-05 1.114E-07 2.020E-03
ETOT 5 11.294714646608 -3.118E-07 9.971E-09 9.994E-04
At SCF step 5 max residual= 9.97E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.907E-10; max= 99.712E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76488631E+02 eigvalue= -1.17793279E+01 local= -1.27547856E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.48075313E+02 Hartree= 2.99177009E+01 xc= -9.48099372E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.71641292E+01 enl0= 1.15489862E+02 enl1= -6.52428119E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.00251287E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.29241445E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
Resulting in :
2DEtotal= 0.1129471465E+02 Ha. Also 2DEtotal= 0.307344815838E+03 eV
(2DErelax= -4.0025128699E+02 Ha. 2DEnonrelax= 4.1154600163E+02 Ha)
( non-var. 2DEtotal : 1.1294285735E+01 Ha)
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.3294497619E+00 0.0000000000E+00
1 1 2 1 -1.1981706971E+00 -3.9038509481E-02
1 1 3 1 -1.2162620082E+00 -2.9334190507E-05
2 1 1 1 -1.1981706971E+00 3.9038509481E-02
2 1 2 1 -2.3294952079E+00 0.0000000000E+00
2 1 3 1 -1.2162453682E+00 -2.2296354050E-05
3 1 1 1 -1.2162620082E+00 2.9334190507E-05
3 1 2 1 -1.2162453682E+00 2.2296354050E-05
3 1 3 1 -2.4325315916E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 3.4913944185E-07 0.0000000000E+00
1 1 2 1 -3.2725144317E-07 1.2170833779E-07
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 -3.2725144317E-07 -1.2170833779E-07
2 1 2 1 3.4916257498E-07 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 12.4534237962 -0.0000000000
1 1 2 1 6.0637537318 1.2071225402
1 1 3 1 5.6483746480 0.0010497814
1 1 1 2 -4.5916993070 -0.1778938727
1 1 2 2 -2.9174421605 -0.0001308367
1 1 3 2 -3.3004801510 -0.0015253797
2 1 1 1 6.0637018512 -1.2071352858
2 1 2 1 12.4546385702 0.0000000000
2 1 3 1 5.6467406939 0.0013084105
2 1 1 2 -2.9181024714 -0.0001296951
2 1 2 2 -4.5918059798 0.1776664016
2 1 3 2 -3.3000925201 -0.0007612245
3 1 1 1 5.6467032448 -0.0000932101
3 1 2 1 5.6473398582 -0.0001550398
3 1 3 1 11.2952025512 -0.0000000000
3 1 1 2 -3.2994109028 -0.0004745524
3 1 2 2 -3.2989750774 -0.0002508272
3 1 3 2 -6.6002135690 -0.0005183033
1 2 1 1 -4.5916913047 0.1778933094
1 2 2 1 -2.9181067769 0.0001476450
1 2 3 1 -3.3002252839 0.0013617235
1 2 1 2 12.4540934341 0.0000000000
1 2 2 2 6.0634454748 -1.2076096061
1 2 3 2 5.6485395798 -0.0003583000
2 2 1 1 -2.9174412175 0.0001052934
2 2 2 1 -4.5918102720 -0.1776845127
2 2 3 1 -3.2989648787 0.0011911253
2 2 1 2 6.0634015288 1.2076067504
2 2 2 2 12.4537494830 0.0000000000
2 2 3 2 5.6466924134 -0.0012512178
3 2 1 1 -3.3002535770 0.0007049422
3 2 2 1 -3.3004585970 0.0002569500
3 2 3 1 -6.6001824924 0.0005303878
3 2 1 2 5.6465828738 0.0002905275
3 2 2 2 5.6464996292 -0.0002918598
3 2 3 2 11.2942857337 -0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.5403315966 0.0000047030
1 1 2 1 -0.0333891579 0.0000069063
1 1 3 1 0.0000367496 -0.0541966296
1 1 1 2 -0.2232569012 0.0000112811
1 1 2 2 -0.0729941755 -0.0000002454
1 1 3 2 0.0000151041 0.0079583708
2 1 1 1 -0.0332872373 -0.0000074784
2 1 2 1 0.5403763649 -0.0000041309
2 1 3 1 -0.0000887945 0.0541854862
2 1 1 2 -0.0729920121 -0.0000245041
2 1 2 2 -0.2232938642 -0.0000330626
2 1 3 2 0.0000669321 -0.0079676660
3 1 1 1 0.0000121832 0.0542395679
3 1 2 1 -0.0000160979 -0.0541337141
3 1 3 1 0.5777398938 -0.0000476413
3 1 1 2 -0.0000054155 0.0079354090
3 1 2 2 -0.0000107038 -0.0080147840
3 1 3 2 -0.1889841033 0.0000450151
1 2 1 1 -0.2232508396 -0.0000029703
1 2 2 1 -0.0729596652 0.0000191204
1 2 3 1 -0.0000279088 -0.0079679742
1 2 1 2 0.5402988116 -0.0000330474
1 2 2 2 -0.0334070973 -0.0000070336
1 2 3 2 0.0000057465 0.0542267770
2 2 1 1 -0.0730254448 0.0000066689
2 2 2 1 -0.2232982134 0.0000247968
2 2 3 1 0.0000041326 0.0079873435
2 2 1 2 -0.0333279189 0.0000069054
2 2 2 2 0.5403854633 0.0000331756
2 2 3 2 -0.0000597568 -0.0542268368
3 2 1 1 0.0000092653 -0.0079241402
3 2 2 1 0.0000352781 0.0080149238
3 2 3 1 -0.1889622181 -0.0000566173
3 2 1 2 0.0000163728 -0.0542298192
3 2 2 2 0.0000261027 0.0541575716
3 2 3 2 0.5777196742 0.0000360896
Phonon wavevector (reduced coordinates) : -0.25000 0.25000 0.00000
Phonon energies in Hartree :
3.102351E-03 4.146566E-03 4.286046E-03 5.798990E-03 5.998866E-03
6.057024E-03
Phonon energies in meV :
- 8.441926E+01 1.128338E+02 1.166292E+02 1.577985E+02 1.632374E+02
- 1.648200E+02
Phonon frequencies in cm-1 :
- 6.808873E+02 9.100661E+02 9.406783E+02 1.272731E+03 1.316599E+03
- 1.329363E+03
Phonon frequencies in Thz :
- 2.041249E+01 2.728309E+01 2.820083E+01 3.815552E+01 3.947064E+01
- 3.985330E+01
Phonon energies in Kelvin :
- 9.796437E+02 1.309380E+03 1.353425E+03 1.831174E+03 1.894290E+03
- 1.912654E+03
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -3.7968673846E+00 0.0000000000E+00
1 1 2 1 -1.2988428252E+00 -4.4872306158E-02
1 1 3 1 -1.5565329408E+00 -1.4384429616E-05
2 1 1 1 -1.2988428252E+00 4.4872306158E-02
2 1 2 1 -3.7968973482E+00 0.0000000000E+00
2 1 3 1 -1.5566495143E+00 -2.0673259453E-05
3 1 1 1 -1.5565329408E+00 1.4384429616E-05
3 1 2 1 -1.5566495143E+00 2.0673259453E-05
3 1 3 1 -3.1131910709E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 3.4913944185E-07 0.0000000000E+00
1 1 2 1 -3.2725144317E-07 1.2170833779E-07
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 -3.2725144317E-07 -1.2170833779E-07
2 1 2 1 3.4916257498E-07 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00505 -0.05246 -0.05367 -0.05142 -0.05849 -0.05849 -0.05849 -0.04027
-0.01310 0.01885 0.02221 0.00459
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.13747 -1.42743 -1.46048 -1.39917 -1.59155 -1.59155 -1.59155 -1.09576
-0.35643 0.51303 0.60428 0.12491
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 71 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 71, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
================================================================================
--- !BeginCycle
iteration_state: {dtset: 71, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
--- !ResultsGS
iteration_state: {dtset: 71, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11969954E-03, 5.46220347E-10, 1.60886232E-09, ]
- [ 5.46220347E-10, -1.11969968E-03, -2.37633561E-10, ]
- [ 1.60886232E-09, -2.37633561E-10, -1.11969963E-03, ]
pressure_GPa: 3.2943E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -5.55241274E-09, 5.17370949E-08, 1.98690825E-08, ]
- [ 5.55241274E-09, -5.17370949E-08, -1.98690825E-08, ]
force_length_stats: {min: 5.56986240E-08, max: 5.56986240E-08, mean: 5.56986240E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
1 -0.000000227342 -0.000000033092 -0.000000110461
2 0.000000250629 0.000000062472 0.000000197822
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
cartesian forces (hartree/bohr) at end:
1 -0.00000000555241 0.00000005173709 0.00000001986908
2 0.00000000555241 -0.00000005173709 -0.00000001986908
frms,max,avg= 3.2157616E-08 5.1737095E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000028551652 0.00000266042816 0.00000102170922
2 0.00000028551652 -0.00000266042816 -0.00000102170922
frms,max,avg= 1.6536109E-06 2.6604282E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS71_EIG
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 71, }
comment : Components of total free energy in Hartree
kinetic : 9.14467682998358E+00
hartree : 1.03359821989624E+00
xc : -4.39530758336601E+00
Ewald energy : -1.29121750870816E+01
psp_core : 9.36307617913891E-01
local_psp : -4.85465180578579E+00
non_local_psp : -8.98109860677277E-01
total_energy : -1.19456616691169E+01
total_energy_eV : -3.25057985140029E+02
band_energy : 6.06254650255860E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141957E-06
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343558E-05
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703547E-05
================================================================================
== DATASET 72 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 72, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 71.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph_tdep_legacy_3o_DS72_EIG
Non-SCF case, kpt 1 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
3.17E-09 2.85E-09 2.42E-09 4.35E-09 1.49E-09 6.47E-10 4.62E-09 3.39E-09
3.27E-09 5.18E-09 4.29E-08 6.58E-07
-7.7409E-02 -7.7409E-02 1.5706E-01 1.5706E-01 5.6687E-01 5.6687E-01
1.0279E+00 1.0279E+00 1.2588E+00 1.2588E+00 1.5958E+00 1.5958E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 72, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.999E-09, diffor: 0.000E+00, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.847E-10; max= 99.989E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS72_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.07741 -0.07741 0.15706 0.15706 0.56687 0.56687 1.02787 1.02787
1.25877 1.25877 1.59577 1.59577
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-2.10641 -2.10641 4.27386 4.27386 15.42526 15.42526 27.96965 27.96965
34.25295 34.25295 43.42299 43.42299
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 73 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 73, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 71.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 72.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.5000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93591
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 73, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.259258207056 -4.197E+02 3.373E+00 1.162E+04
ETOT 2 12.422281260553 -1.837E+00 1.316E-01 3.675E+03
ETOT 3 11.550665297386 -8.716E-01 2.243E-03 1.003E+02
ETOT 4 11.519100833574 -3.156E-02 5.574E-05 1.901E-01
ETOT 5 11.519061375410 -3.946E-05 1.579E-06 7.796E-04
ETOT 6 11.519061148325 -2.271E-07 2.020E-08 2.801E-05
ETOT 7 11.519061138851 -9.473E-09 9.419E-09 2.218E-07
At SCF step 7 max residual= 9.42E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.541E-10; max= 94.186E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77024863E+02 eigvalue= -1.27090279E+01 local= -1.29661563E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.98781723E+02 Hartree= 5.27634862E+01 xc= -1.05364426E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.66531065E+01 enl0= 1.18925878E+02 enl1= -6.46137656E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.22459079E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 4.53563294E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
Resulting in :
2DEtotal= 0.1151906114E+02 Ha. Also 2DEtotal= 0.313449594356E+03 eV
(2DErelax= -4.2245907899E+02 Ha. 2DEnonrelax= 4.3397814013E+02 Ha)
( non-var. 2DEtotal : 1.1518450381E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 73, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.274765979594 -4.197E+02 2.245E+00 1.164E+04
ETOT 2 12.426523680902 -1.848E+00 2.418E-01 3.696E+03
ETOT 3 11.550355890594 -8.762E-01 2.258E-03 9.970E+01
ETOT 4 11.518861122094 -3.149E-02 7.602E-05 1.750E-01
ETOT 5 11.518824625131 -3.650E-05 1.486E-06 7.926E-04
ETOT 6 11.518824387619 -2.375E-07 2.583E-08 2.777E-05
ETOT 7 11.518824378637 -8.982E-09 9.872E-09 1.747E-07
At SCF step 7 max residual= 9.87E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.963E-10; max= 98.719E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76816697E+02 eigvalue= -1.26939100E+01 local= -1.29570913E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.98782562E+02 Hartree= 5.27637806E+01 xc= -1.05365024E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.67270182E+01 enl0= 1.18954145E+02 enl1= -6.46137067E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.22459314E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 4.53563294E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
Resulting in :
2DEtotal= 0.1151882438E+02 Ha. Also 2DEtotal= 0.313443151783E+03 eV
(2DErelax= -4.2245931400E+02 Ha. 2DEnonrelax= 4.3397813837E+02 Ha)
( non-var. 2DEtotal : 1.1518323721E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 73, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 10.284704939216 -4.081E+02 1.400E+00 6.226E+03
ETOT 2 8.4624004502423 -1.822E+00 7.492E-03 5.861E+02
ETOT 3 8.2579852464350 -2.044E-01 1.511E-04 4.380E-01
ETOT 4 8.2578696170452 -1.156E-04 1.335E-05 1.825E-03
ETOT 5 8.2578691365869 -4.805E-07 5.061E-08 1.512E-04
ETOT 6 8.2578691027338 -3.385E-08 9.285E-09 2.238E-05
At SCF step 6 max residual= 9.29E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.934E-10; max= 92.854E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.73503216E+02 eigvalue= -1.20905819E+01 local= -1.27758934E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.67875939E+02 Hartree= 3.97426691E+01 xc= -1.05897758E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.90444642E+01 enl0= 1.18288088E+02 enl1= -6.52401039E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.10137833E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 2.97738910E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
Resulting in :
2DEtotal= 0.8257869103E+01 Ha. Also 2DEtotal= 0.224708046020E+03 eV
(2DErelax= -4.1013783293E+02 Ha. 2DEnonrelax= 4.1839570204E+02 Ha)
( non-var. 2DEtotal : 8.2572132466E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 73, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.258338268453 -4.197E+02 3.813E+00 1.161E+04
ETOT 2 12.420931530986 -1.837E+00 1.481E-01 3.669E+03
ETOT 3 11.551165391474 -8.698E-01 1.138E-03 1.002E+02
ETOT 4 11.519583550872 -3.158E-02 3.075E-05 1.900E-01
ETOT 5 11.519544048016 -3.950E-05 3.006E-06 7.802E-04
ETOT 6 11.519543811823 -2.362E-07 9.794E-09 2.750E-05
At SCF step 6 max residual= 9.79E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.217E-10; max= 97.940E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77015023E+02 eigvalue= -1.27086578E+01 local= -1.29658067E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.98782932E+02 Hartree= 5.27641076E+01 xc= -1.05365151E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.66581302E+01 enl0= 1.18926564E+02 enl1= -6.46136300E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.22458648E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 4.53563294E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
Resulting in :
2DEtotal= 0.1151954381E+02 Ha. Also 2DEtotal= 0.313462728556E+03 eV
(2DErelax= -4.2245864791E+02 Ha. 2DEnonrelax= 4.3397819173E+02 Ha)
( non-var. 2DEtotal : 1.1518575465E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 73, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.274272671416 -4.197E+02 2.622E+00 1.164E+04
ETOT 2 12.425562078031 -1.849E+00 2.735E-01 3.691E+03
ETOT 3 11.550759246734 -8.748E-01 9.026E-04 9.965E+01
ETOT 4 11.519276389537 -3.148E-02 1.068E-04 1.756E-01
ETOT 5 11.519239790903 -3.660E-05 3.150E-06 7.923E-04
ETOT 6 11.519239550280 -2.406E-07 2.230E-08 2.753E-05
ETOT 7 11.519239541397 -8.882E-09 9.938E-09 1.706E-07
At SCF step 7 max residual= 9.94E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.283E-10; max= 99.381E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76817837E+02 eigvalue= -1.26941995E+01 local= -1.29571268E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.98782747E+02 Hartree= 5.27637593E+01 xc= -1.05365115E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.67261978E+01 enl0= 1.18954047E+02 enl1= -6.46136058E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.22458943E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 4.53563294E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
Resulting in :
2DEtotal= 0.1151923954E+02 Ha. Also 2DEtotal= 0.313454448936E+03 eV
(2DErelax= -4.2245894318E+02 Ha. 2DEnonrelax= 4.3397818272E+02 Ha)
( non-var. 2DEtotal : 1.1518780109E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
Perturbation : displacement of atom 2 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 73, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 10.284960492138 -4.081E+02 1.400E+00 6.226E+03
ETOT 2 8.4628286074464 -1.822E+00 7.394E-03 5.859E+02
ETOT 3 8.2584804353357 -2.043E-01 1.583E-04 4.399E-01
ETOT 4 8.2583644496553 -1.160E-04 5.104E-06 2.278E-03
ETOT 5 8.2583639242739 -5.254E-07 7.855E-08 4.538E-04
ETOT 6 8.2583638079179 -1.164E-07 9.705E-09 1.468E-05
At SCF step 6 max residual= 9.71E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.691E-10; max= 97.053E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.73493525E+02 eigvalue= -1.20899749E+01 local= -1.27755021E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.67876346E+02 Hartree= 3.97425948E+01 xc= -1.05897366E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.90488912E+01 enl0= 1.18288481E+02 enl1= -6.52399798E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.10137384E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 2.97738910E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
Resulting in :
2DEtotal= 0.8258363808E+01 Ha. Also 2DEtotal= 0.224721507633E+03 eV
(2DErelax= -4.1013738428E+02 Ha. 2DEnonrelax= 4.1839574809E+02 Ha)
( non-var. 2DEtotal : 8.2576759969E+00 Ha)
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.1979366983E+00 0.0000000000E+00
1 1 2 1 -1.0695416127E+00 -6.4219626166E-06
1 1 3 1 -1.1283847110E+00 -8.2791561182E-06
2 1 1 1 -1.0695416127E+00 6.4219626166E-06
2 1 2 1 -2.1979218646E+00 0.0000000000E+00
2 1 3 1 -1.1283714499E+00 1.1194019808E-05
3 1 1 1 -1.1283847110E+00 8.2791561182E-06
3 1 2 1 -1.1283714499E+00 -1.1194019808E-05
3 1 3 1 -2.2567465300E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 0.0000000000E+00 0.0000000000E+00
1 1 2 1 0.0000000000E+00 0.0000000000E+00
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 0.0000000000E+00 0.0000000000E+00
2 1 2 1 0.0000000000E+00 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 11.5184503728 0.0000000000
1 1 2 1 7.3897832124 -0.0001576163
1 1 3 1 4.1284828522 0.0002720512
1 1 1 2 -0.0001167704 0.0003376428
1 1 2 2 -2.2068557129 0.0002536861
1 1 3 2 -2.2067592369 0.0001202374
2 1 1 1 7.3897049056 0.0001613953
2 1 2 1 11.5183237131 0.0000000000
2 1 3 1 4.1283276621 0.0004395741
2 1 1 2 -2.2066039057 0.0000834769
2 1 2 2 -0.0000852411 -0.0003092902
2 1 3 2 -2.2067390477 -0.0001149708
3 1 1 1 4.1284888963 -0.0000076010
3 1 2 1 4.1283996881 -0.0001769338
3 1 3 1 8.2572132377 0.0000000000
3 1 1 2 -2.2065490000 0.0003147971
3 1 2 2 -2.2066436135 0.0000181570
3 1 3 2 -4.4137407246 0.0002239243
1 2 1 1 -0.0000640088 -0.0003445531
1 2 2 1 -2.2067848444 -0.0000880276
1 2 3 1 -2.2069259225 -0.0005309906
1 2 1 2 11.5185754569 0.0000000000
1 2 2 2 7.3903725724 0.0001258150
1 2 3 2 4.1289143782 0.0001551382
2 2 1 1 -2.2068610140 -0.0002608563
2 2 2 1 -0.0000944678 0.0003040677
2 2 3 1 -2.2068249674 -0.0002313256
2 2 1 2 7.3900386995 -0.0001202063
2 2 2 2 11.5187801016 0.0000000000
2 2 3 2 4.1287739287 -0.0000105448
3 2 1 1 -2.2067858655 -0.0002091201
3 2 2 1 -2.2067666136 0.0000268408
3 2 3 1 -4.4137462041 -0.0002221179
3 2 1 2 4.1287977026 -0.0000393695
3 2 2 2 4.1289497055 0.0001236008
3 2 3 2 8.2576759880 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.3706435452 -0.0000001254
1 1 2 1 -0.0000031132 0.0000076452
1 1 3 1 -0.0000084036 -0.0000007417
1 1 1 2 -0.0000125134 -0.0000138419
1 1 2 2 -0.1981092966 0.0000133354
1 1 3 2 0.0000182078 -0.0000106138
2 1 1 1 -0.0000001515 -0.0000074755
2 1 2 1 0.3706545156 -0.0000000442
2 1 3 1 -0.0000061693 -0.0000075417
2 1 1 2 -0.1981144498 0.0000105779
2 1 2 2 -0.0000091726 0.0000100316
2 1 3 2 0.0000063957 0.0000155079
3 1 1 1 -0.0000081217 0.0000126122
3 1 2 1 -0.0000099556 0.0000193310
3 1 3 1 0.6634353427 -0.0000117451
3 1 1 2 0.0000026209 -0.0000089493
3 1 2 2 0.0000082617 -0.0000008657
3 1 3 2 -0.0000159678 0.0000056383
1 2 1 1 -0.0000031111 0.0000139580
1 2 2 1 -0.1981153195 -0.0000104771
1 2 3 1 -0.0000003110 0.0000048471
1 2 1 2 0.3706520070 -0.0000001868
1 2 2 2 0.0000098584 -0.0000072504
1 2 3 2 0.0000018548 0.0000000874
2 2 1 1 -0.1981189870 -0.0000133366
2 2 2 1 -0.0000085069 -0.0000100850
2 2 3 1 0.0000090069 -0.0000030588
2 2 1 2 0.0000229860 0.0000075021
2 2 2 2 0.3706514884 -0.0000000650
2 2 3 2 0.0000013511 0.0000036936
3 2 1 1 0.0000004887 0.0000010165
3 2 2 1 -0.0000006990 -0.0000252648
3 2 3 1 -0.0000055475 0.0000074762
3 2 1 2 0.0000089514 0.0000051092
3 2 2 2 -0.0000083984 0.0000013812
3 2 3 2 0.6634405219 -0.0000050098
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
2.807136E-03 2.807221E-03 5.096677E-03 5.096903E-03 5.504614E-03
5.504706E-03
Phonon energies in meV :
- 7.638606E+01 7.638838E+01 1.386876E+02 1.386938E+02 1.497882E+02
- 1.497907E+02
Phonon frequencies in cm-1 :
- 6.160952E+02 6.161139E+02 1.118591E+03 1.118641E+03 1.208123E+03
- 1.208143E+03
Phonon frequencies in Thz :
- 1.847007E+01 1.847063E+01 3.353453E+01 3.353601E+01 3.621862E+01
- 3.621923E+01
Phonon energies in Kelvin :
- 8.864224E+02 8.864493E+02 1.609401E+03 1.609473E+03 1.738218E+03
- 1.738247E+03
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -4.0430262818E+00 0.0000000000E+00
1 1 2 1 -2.4170409543E+00 -2.9903860718E-05
1 1 3 1 -1.6259882420E+00 9.8499341693E-06
2 1 1 1 -2.4170409543E+00 2.9903860718E-05
2 1 2 1 -4.0430319762E+00 0.0000000000E+00
2 1 3 1 -1.6259956892E+00 -1.0561374913E-06
3 1 1 1 -1.6259882420E+00 -9.8499341693E-06
3 1 2 1 -1.6259956892E+00 1.0561374913E-06
3 1 3 1 -3.2520191495E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 0.0000000000E+00 0.0000000000E+00
1 1 2 1 0.0000000000E+00 0.0000000000E+00
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 0.0000000000E+00 0.0000000000E+00
2 1 2 1 0.0000000000E+00 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00508 -0.06067 -0.06659 -0.06145 -0.03544 -0.03544 -0.03544 -0.03531
0.02367 0.01846 0.02097 0.00558
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.13836 -1.65080 -1.81190 -1.67204 -0.96426 -0.96426 -0.96426 -0.96079
0.64421 0.50242 0.57075 0.15193
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 81 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 81, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 796.875 796.819
================================================================================
--- !BeginCycle
iteration_state: {dtset: 81, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.922725882413 -1.192E+01 2.911E-01 8.328E+01
ETOT 2 -11.945614661826 -2.289E-02 4.807E-04 2.574E-01
ETOT 3 -11.945657908321 -4.325E-05 1.083E-04 1.417E-02
ETOT 4 -11.945656809427 1.099E-06 1.813E-04 1.334E-02
ETOT 5 -11.945661647118 -4.838E-06 4.552E-05 6.709E-05
ETOT 6 -11.945661669075 -2.196E-08 7.565E-05 1.946E-07
ETOT 7 -11.945661669117 -4.190E-11 1.774E-05 2.109E-10
At SCF step 7 vres2 = 2.11E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
--- !ResultsGS
iteration_state: {dtset: 81, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: -4.190E-11, res2: 2.109E-10, residm: 1.774E-05, diffor: null, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11969954E-03, 5.46220347E-10, 1.60886232E-09, ]
- [ 5.46220347E-10, -1.11969968E-03, -2.37633561E-10, ]
- [ 1.60886232E-09, -2.37633561E-10, -1.11969963E-03, ]
pressure_GPa: 3.2943E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -5.55241274E-09, 5.17370949E-08, 1.98690825E-08, ]
- [ 5.55241274E-09, -5.17370949E-08, -1.98690825E-08, ]
force_length_stats: {min: 5.56986240E-08, max: 5.56986240E-08, mean: 5.56986240E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.537E-08; max= 17.738E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.6874E-07; max dE/dt= 2.5063E-07; dE/dt below (all hartree)
1 -0.000000227342 -0.000000033092 -0.000000110461
2 0.000000250629 0.000000062472 0.000000197822
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
cartesian forces (hartree/bohr) at end:
1 -0.00000000555241 0.00000005173709 0.00000001986908
2 0.00000000555241 -0.00000005173709 -0.00000001986908
frms,max,avg= 3.2157616E-08 5.1737095E-08 -7.000E-09 -6.088E-09 2.599E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000028551652 0.00000266042816 0.00000102170922
2 0.00000028551652 -0.00000266042816 -0.00000102170922
frms,max,avg= 1.6536109E-06 2.6604282E-06 -3.600E-07 -3.130E-07 1.336E-07 e/A
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS81_EIG
Fermi (or HOMO) energy (hartree) = 0.39943 Average Vxc (hartree)= -0.50614
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 10.86906 Average Vxc (eV)= -13.77273
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 81, }
comment : Components of total free energy in Hartree
kinetic : 9.14467682998358E+00
hartree : 1.03359821989624E+00
xc : -4.39530758336601E+00
Ewald energy : -1.29121750870816E+01
psp_core : 9.36307617913891E-01
local_psp : -4.85465180578579E+00
non_local_psp : -8.98109860677277E-01
total_energy : -1.19456616691169E+01
total_energy_eV : -3.25057985140029E+02
band_energy : 6.06254650255860E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11969954E-03 sigma(3 2)= -2.37633561E-10
sigma(2 2)= -1.11969968E-03 sigma(3 1)= 1.60886232E-09
sigma(3 3)= -1.11969963E-03 sigma(2 1)= 5.46220347E-10
-Cartesian components of stress tensor (GPa) [Pressure= 3.2943E+01 GPa]
- sigma(1 1)= -3.29426922E+01 sigma(3 2)= -6.99141957E-06
- sigma(2 2)= -3.29426964E+01 sigma(3 1)= 4.73343558E-05
- sigma(3 3)= -3.29426948E+01 sigma(2 1)= 1.60703547E-05
================================================================================
== DATASET 82 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 82, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 817, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 81.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 2.01471
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file teph_tdep_legacy_3o_DS82_EIG
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.25000), residuals and eigenvalues=
3.25E-10 4.38E-10 4.42E-09 9.39E-10 1.62E-09 3.37E-09 9.18E-10 1.39E-09
9.64E-09 2.42E-09 8.50E-09 6.25E-09
-4.3794E-02 -4.3794E-02 7.5777E-02 7.5777E-02 7.8270E-01 7.8270E-01
8.6526E-01 8.6526E-01 1.1883E+00 1.1883E+00 1.5220E+00 1.5220E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 82, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3375000, 3.3375000, ]
- [ 3.3375000, 0.0000000, 3.3375000, ]
- [ 3.3375000, 3.3375000, 0.0000000, ]
lattice_lengths: [ 4.71994, 4.71994, 4.71994, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4352199E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.830E-09, diffor: 0.000E+00, }
etotal : -1.19456617E+01
entropy : 0.00000000E+00
fermie : 3.99430471E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78159729
2 2.00000 4.81904965
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.406E-10; max= 98.302E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88306446683456 0.88306446683456 0.88306446683456
length scales= 6.675000000000 6.675000000000 6.675000000000 bohr
= 3.532257867338 3.532257867338 3.532257867338 angstroms
prteigrs : about to open file teph_tdep_legacy_3o_DS82_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= -0.2500 0.5000 0.2500 (reduced coord)
-0.04379 -0.04379 0.07578 0.07578 0.78270 0.78270 0.86526 0.86526
1.18834 1.18834 1.52196 1.52196
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= -0.2500 0.5000 0.2500 (reduced coord)
-1.19170 -1.19170 2.06199 2.06199 21.29823 21.29823 23.54497 23.54497
32.33648 32.33649 41.41463 41.41463
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 83 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 83, }
dimensions: {natom: 2, nkpt: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 821, }
cutoff_energies: {ecut: 37.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 81.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 82.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3375000 3.3375000 G(1)= -0.1498127 0.1498127 0.1498127
R(2)= 3.3375000 0.0000000 3.3375000 G(2)= 0.1498127 -0.1498127 0.1498127
R(3)= 3.3375000 3.3375000 0.0000000 G(3)= 0.1498127 0.1498127 -0.1498127
Unit cell volume ucvol= 7.4352199E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= -0.2500 0.5000 0.2500 ngfft= 27 27 27
ecut(hartree)= 37.000 => boxcut(ratio)= 1.93668
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/C.psp8
- C ONCVPSP-3.3.0 r_core= 1.20440 1.26326
- 6.00000 4.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 4.35103316
--- l ekb(1:nproj) -->
0 6.431505 0.400560
1 -4.185684 -0.892924
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 83, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.401140954064 -4.125E+02 2.887E+00 8.680E+03
ETOT 2 12.956909493781 -1.444E+00 1.002E-02 2.811E+03
ETOT 3 12.189417670413 -7.675E-01 1.603E-03 1.379E+02
ETOT 4 12.146839882296 -4.258E-02 6.599E-05 2.505E-01
ETOT 5 12.146774728904 -6.515E-05 6.734E-07 9.662E-04
ETOT 6 12.146774529594 -1.993E-07 8.806E-09 2.073E-05
At SCF step 6 max residual= 8.81E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.807E-10; max= 88.060E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76518337E+02 eigvalue= -1.22180591E+01 local= -1.28978586E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.86726208E+02 Hartree= 4.59016232E+01 xc= -1.02980726E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.62758861E+01 enl0= 1.17548619E+02 enl1= -6.42771899E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.14748360E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730977E+01 fr.nonlo= 3.36992583E+02 Ewald= 3.82733237E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717694E+00 frxc 2 = 8.46330750E+00
Resulting in :
2DEtotal= 0.1214677453E+02 Ha. Also 2DEtotal= 0.330530544386E+03 eV
(2DErelax= -4.1474835993E+02 Ha. 2DEnonrelax= 4.2689513446E+02 Ha)
( non-var. 2DEtotal : 1.2146080959E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 83, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 15.607970920172 -4.170E+02 2.063E+00 1.224E+04
ETOT 2 14.096197358643 -1.512E+00 1.767E-02 5.167E+03
ETOT 3 12.635882545948 -1.460E+00 4.493E-03 1.239E+02
ETOT 4 12.596727639663 -3.915E-02 5.049E-05 4.643E-01
ETOT 5 12.596602933905 -1.247E-04 9.247E-07 1.645E-03
ETOT 6 12.596602643373 -2.905E-07 9.627E-09 1.241E-05
At SCF step 6 max residual= 9.63E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.414E-10; max= 96.272E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77651175E+02 eigvalue= -1.24583327E+01 local= -1.29376312E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.94486933E+02 Hartree= 5.04354633E+01 xc= -1.01055553E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.65395852E+01 enl0= 1.17280591E+02 enl1= -6.45444791E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.19965109E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730947E+01 fr.nonlo= 3.36992584E+02 Ewald= 4.39399023E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717693E+00 frxc 2 = 8.46330738E+00
Resulting in :
2DEtotal= 0.1259660264E+02 Ha. Also 2DEtotal= 0.342770989861E+03 eV
(2DErelax= -4.1996510871E+02 Ha. 2DEnonrelax= 4.3256171135E+02 Ha)
( non-var. 2DEtotal : 1.2595849508E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 83, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.406188050016 -4.125E+02 2.532E+00 8.690E+03
ETOT 2 12.961461310258 -1.445E+00 1.108E-02 2.821E+03
ETOT 3 12.190756331155 -7.707E-01 2.539E-03 1.380E+02
ETOT 4 12.148188708459 -4.257E-02 7.597E-05 2.478E-01
ETOT 5 12.148124002905 -6.471E-05 6.104E-07 9.676E-04
ETOT 6 12.148123805206 -1.977E-07 8.621E-09 2.038E-05
At SCF step 6 max residual= 8.62E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.560E-10; max= 86.206E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77013958E+02 eigvalue= -1.22328955E+01 local= -1.29190698E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.86726082E+02 Hartree= 4.59013253E+01 xc= -1.02980177E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.60760310E+01 enl0= 1.17478634E+02 enl1= -6.42769267E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.14747011E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730946E+01 fr.nonlo= 3.36992586E+02 Ewald= 3.82733237E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717692E+00 frxc 2 = 8.46330734E+00
Resulting in :
2DEtotal= 0.1214812381E+02 Ha. Also 2DEtotal= 0.330567260042E+03 eV
(2DErelax= -4.1474701092E+02 Ha. 2DEnonrelax= 4.2689513473E+02 Ha)
( non-var. 2DEtotal : 1.2147460354E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000
Perturbation : displacement of atom 2 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 83, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.409998343863 -4.125E+02 2.953E+00 8.684E+03
ETOT 2 12.960809420698 -1.449E+00 1.506E-02 2.821E+03
ETOT 3 12.189955928286 -7.709E-01 1.973E-03 1.381E+02
ETOT 4 12.147348008565 -4.261E-02 6.547E-05 2.533E-01
ETOT 5 12.147282473064 -6.554E-05 9.300E-07 1.037E-03
ETOT 6 12.147282269790 -2.033E-07 9.876E-09 2.347E-05
At SCF step 6 max residual= 9.88E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.321E-10; max= 98.764E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76623405E+02 eigvalue= -1.22183870E+01 local= -1.29034862E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.86724684E+02 Hartree= 4.59011563E+01 xc= -1.02979813E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.62496584E+01 enl0= 1.17526397E+02 enl1= -6.42772606E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.14747904E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730985E+01 fr.nonlo= 3.36992632E+02 Ewald= 3.82733237E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717665E+00 frxc 2 = 8.46330874E+00
Resulting in :
2DEtotal= 0.1214728227E+02 Ha. Also 2DEtotal= 0.330544360699E+03 eV
(2DErelax= -4.1474790379E+02 Ha. 2DEnonrelax= 4.2689518606E+02 Ha)
( non-var. 2DEtotal : 1.2146540958E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 83, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 15.607983091128 -4.170E+02 2.109E+00 1.224E+04
ETOT 2 14.096518064305 -1.511E+00 2.066E-02 5.170E+03
ETOT 3 12.635087616860 -1.461E+00 5.014E-03 1.239E+02
ETOT 4 12.595955969808 -3.913E-02 4.714E-05 4.637E-01
ETOT 5 12.595831657781 -1.243E-04 1.096E-06 1.669E-03
ETOT 6 12.595831359173 -2.986E-07 9.708E-09 1.694E-05
At SCF step 6 max residual= 9.71E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.573E-10; max= 97.077E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.77587002E+02 eigvalue= -1.24572036E+01 local= -1.29359344E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.94486668E+02 Hartree= 5.04356440E+01 xc= -1.01056388E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.65794325E+01 enl0= 1.17287452E+02 enl1= -6.45446600E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.19965924E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22730990E+01 fr.nonlo= 3.36992622E+02 Ewald= 4.39399023E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717669E+00 frxc 2 = 8.46330892E+00
Resulting in :
2DEtotal= 0.1259583136E+02 Ha. Also 2DEtotal= 0.342750002150E+03 eV
(2DErelax= -4.1996592433E+02 Ha. 2DEnonrelax= 4.3256175569E+02 Ha)
( non-var. 2DEtotal : 1.2595121645E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000
Perturbation : displacement of atom 2 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 83, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 14.400432659333 -4.125E+02 3.229E+00 8.687E+03
ETOT 2 12.960602102036 -1.440E+00 1.558E-02 2.821E+03
ETOT 3 12.189860335176 -7.707E-01 2.859E-03 1.380E+02
ETOT 4 12.147300167586 -4.256E-02 7.626E-05 2.495E-01
ETOT 5 12.147235345784 -6.482E-05 8.340E-07 9.878E-04
ETOT 6 12.147235147020 -1.988E-07 9.325E-09 2.259E-05
At SCF step 6 max residual= 9.32E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.368E-10; max= 93.248E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.76851581E+02 eigvalue= -1.22290917E+01 local= -1.29118545E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.86725697E+02 Hartree= 4.59013235E+01 xc= -1.02980407E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.61187008E+01 enl0= 1.17523380E+02 enl1= -6.42771556E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.14747946E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.22731006E+01 fr.nonlo= 3.36992624E+02 Ewald= 3.82733237E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.10717668E+00 frxc 2 = 8.46330891E+00
Resulting in :
2DEtotal= 0.1214723515E+02 Ha. Also 2DEtotal= 0.330543078423E+03 eV
(2DErelax= -4.1474794563E+02 Ha. 2DEnonrelax= 4.2689518078E+02 Ha)
( non-var. 2DEtotal : 1.2146554025E+01 Ha)
Components of the Sternheimer part only of the second-order derivatives of the electronic energy,
EIGR2D, in Ha unit.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -2.2910856016E+00 0.0000000000E+00
1 1 2 1 -1.1014567458E+00 7.7455392267E-03
1 1 3 1 -1.1896271270E+00 7.7408719469E-03
2 1 1 1 -1.1014567458E+00 -7.7455392267E-03
2 1 2 1 -2.2029196706E+00 0.0000000000E+00
2 1 3 1 -1.1014575863E+00 7.7452658531E-03
3 1 1 1 -1.1896271270E+00 -7.7408719469E-03
3 1 2 1 -1.1014575863E+00 -7.7452658531E-03
3 1 3 1 -2.2910838332E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 0.0000000000E+00 0.0000000000E+00
1 1 2 1 0.0000000000E+00 0.0000000000E+00
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 0.0000000000E+00 0.0000000000E+00
2 1 2 1 0.0000000000E+00 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 12.1460809481 0.0000000000
1 1 2 1 6.2978393459 1.2733850110
1 1 3 1 5.8497222940 1.2734148142
1 1 1 2 -0.1734473181 -0.1734814936
1 1 2 2 -0.1726685386 -0.0000362575
1 1 3 2 -0.1732684887 -0.0003869211
2 1 1 1 6.2977589933 -1.2734708262
2 1 2 1 12.5958494992 -0.0000000000
2 1 3 1 6.2986999394 1.2731431136
2 1 1 2 -0.1731955141 -0.0003226071
2 1 2 2 0.0006165972 -0.0008982014
2 1 3 2 -0.1737144132 -0.0002021583
3 1 1 1 5.8497271974 -1.2733956513
3 1 2 1 6.2988017088 -1.2730805938
3 1 3 1 12.1474603433 0.0000000000
3 1 1 2 -0.1736804146 0.0004110588
3 1 2 2 -0.1730840249 -0.0007042411
3 1 3 2 -0.1733330496 0.1727931082
1 2 1 1 -0.1733850672 0.1734792162
1 2 2 1 -0.1731097791 0.0002667125
1 2 3 1 -0.1737026325 -0.0003805555
1 2 1 2 12.1465409469 0.0000000000
1 2 2 2 6.2978038183 -1.2737100870
1 2 3 2 5.8501909726 -1.2738511072
2 2 1 1 -0.1727013813 -0.0000823130
2 2 2 1 0.0005554510 0.0007544030
2 2 3 1 -0.1732816010 0.0006767576
2 2 1 2 6.2976747081 1.2738819805
2 2 2 2 12.5951216359 0.0000000000
2 2 3 2 6.2971660007 -1.2745189373
3 2 1 1 -0.1732972809 0.0002049489
3 2 2 1 -0.1737666106 0.0001085352
3 2 3 1 -0.1734244211 -0.1727868693
3 2 1 2 5.8501681609 1.2738617850
3 2 2 2 6.2972730469 1.2744313864
3 2 3 2 12.1465540141 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.5654021150 0.0000028991
1 1 2 1 0.0000231479 -0.0000150951
1 1 3 1 0.0000399302 -0.1143079102
1 1 1 2 -0.0000033498 -0.0000484397
1 1 2 2 -0.0077971905 0.0078130203
1 1 3 2 0.0000123772 -0.0000218628
2 1 1 1 0.0000274960 0.0000112431
2 1 2 1 0.5250906097 0.0000009529
2 1 3 1 0.0000080351 0.0000024215
2 1 1 2 -0.0077504034 0.0077546634
2 1 2 2 -0.0000101038 -0.0000066700
2 1 3 2 -0.0077973153 -0.0077475845
3 1 1 1 0.0000389689 0.1143087704
3 1 2 1 0.0000042082 0.0000003849
3 1 3 1 0.5653166798 -0.0000037593
3 1 1 2 0.0000077352 0.0000135281
3 1 2 2 -0.0078024796 -0.0077962576
3 1 3 2 0.0000385926 -0.0000238621
1 2 1 1 -0.0000110239 0.0000498983
1 2 2 1 -0.0077547022 -0.0077584449
1 2 3 1 0.0000064731 -0.0000231351
1 2 1 2 0.5652892981 -0.0000060626
1 2 2 2 0.0000053888 -0.0000239148
1 2 3 2 0.0000530515 0.1143862996
2 2 1 1 -0.0077946685 -0.0078102331
2 2 2 1 -0.0000088559 0.0000067657
2 2 3 1 -0.0078007514 0.0077932137
2 2 1 2 0.0000112178 0.0000316307
2 2 2 2 0.5251560977 -0.0000016533
2 2 3 2 -0.0000132274 0.0000007468
3 2 1 1 0.0000099121 0.0000180381
3 2 2 1 -0.0078006147 0.0077512647
3 2 3 1 0.0000445045 0.0000229256
3 2 1 2 0.0000540419 -0.1143858203
3 2 2 2 -0.0000179989 -0.0000046767
3 2 3 2 0.5653359580 0.0000055833
Phonon wavevector (reduced coordinates) : -0.25000 0.50000 0.25000
Phonon energies in Hartree :
4.538174E-03 4.538845E-03 4.889975E-03 4.890238E-03 5.577859E-03
5.578152E-03
Phonon energies in meV :
- 1.234900E+02 1.235082E+02 1.330630E+02 1.330701E+02 1.517813E+02
- 1.517892E+02
Phonon frequencies in cm-1 :
- 9.960140E+02 9.961613E+02 1.073226E+03 1.073283E+03 1.224198E+03
- 1.224263E+03
Phonon frequencies in Thz :
- 2.985975E+01 2.986416E+01 3.217449E+01 3.217622E+01 3.670055E+01
- 3.670248E+01
Phonon energies in Kelvin :
- 1.433040E+03 1.433252E+03 1.544130E+03 1.544213E+03 1.761346E+03
- 1.761439E+03
Components of second-order derivatives of the electronic energy, EIGR2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 -3.7218169484E+00 0.0000000000E+00
1 1 2 1 -1.9656229980E+00 4.0021609236E-02
1 1 3 1 -1.7561974765E+00 4.0023874285E-02
2 1 1 1 -1.9656229980E+00 -4.0021609236E-02
2 1 2 1 -3.9312769543E+00 0.0000000000E+00
2 1 3 1 -1.9656374490E+00 4.0025542486E-02
3 1 1 1 -1.7561974765E+00 -4.0023874285E-02
3 1 2 1 -1.9656374490E+00 -4.0025542486E-02
3 1 3 1 -3.7218735904E+00 0.0000000000E+00
Components of second-order derivatives of the electronic energy, EIGI2D.
For automatic tests, printing the matrix for the first k-point, first band, first atom.
1 1 1 1 0.0000000000E+00 0.0000000000E+00
1 1 2 1 0.0000000000E+00 0.0000000000E+00
1 1 3 1 0.0000000000E+00 0.0000000000E+00
2 1 1 1 0.0000000000E+00 0.0000000000E+00
2 1 2 1 0.0000000000E+00 0.0000000000E+00
2 1 3 1 0.0000000000E+00 0.0000000000E+00
3 1 1 1 0.0000000000E+00 0.0000000000E+00
3 1 2 1 0.0000000000E+00 0.0000000000E+00
3 1 3 1 0.0000000000E+00 0.0000000000E+00
================================================================================
---- T=0 shift of eigenenergies due to electron-phonon interation at q ----
Warning : the total shift must be computed through anaddb,
here, only the contribution of one q point is printed.
Print first the electronic eigenvalues, then the q-dependent Fan shift of eigenvalues.
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40681 0.39943 0.39943 0.39943 0.60260 0.60260 0.60260 0.91923
1.09929 1.39253 1.39271 1.40208
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.06985 10.86905 10.86906 10.86906 16.39756 16.39756 16.39756 25.01359
29.91320 37.89256 37.89763 38.15260
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00467 -0.05070 -0.05155 -0.05079 -0.05275 -0.05275 -0.05275 -0.00584
-0.01058 0.00743 0.01271 0.00310
prteigrs : prtvol=0 or 1, do not print more k-points.
Fan corrections to eigenvalues at T=0 ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.12708 -1.37958 -1.40265 -1.38211 -1.43539 -1.43539 -1.43539 -0.15878
-0.28791 0.20225 0.34580 0.08430
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.6750000000E+00 6.6750000000E+00 6.6750000000E+00 Bohr
amu 1.20110000E+01
diemac 6.00000000E+00
ecut 3.70000000E+01 Hartree
elph2_imagden 3.67493254E-03 Hartree
enunit 2
etotal11 -1.1945661669E+01
etotal13 1.3599660641E+01
etotal21 -1.1945661669E+01
etotal23 1.1812418767E+01
etotal31 -1.1945661669E+01
etotal33 1.0291812030E+01
etotal41 -1.1945661669E+01
etotal43 1.1408907466E+01
etotal51 -1.1945661669E+01
etotal53 9.7543333264E+00
etotal61 -1.1945661669E+01
etotal63 1.1294714647E+01
etotal71 -1.1945661669E+01
etotal73 8.2583638079E+00
etotal81 -1.1945661669E+01
etotal83 1.2147235147E+01
fcart11 -5.5524127424E-09 5.1737094912E-08 1.9869082497E-08
5.5524127424E-09 -5.1737094912E-08 -1.9869082497E-08
fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart21 -5.5524127424E-09 5.1737094912E-08 1.9869082497E-08
5.5524127424E-09 -5.1737094912E-08 -1.9869082497E-08
fcart23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart31 -5.5524127424E-09 5.1737094912E-08 1.9869082497E-08
5.5524127424E-09 -5.1737094912E-08 -1.9869082497E-08
fcart33 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart41 -5.5524127424E-09 5.1737094912E-08 1.9869082497E-08
5.5524127424E-09 -5.1737094912E-08 -1.9869082497E-08
fcart43 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart51 -5.5524127424E-09 5.1737094912E-08 1.9869082497E-08
5.5524127424E-09 -5.1737094912E-08 -1.9869082497E-08
fcart53 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart61 -5.5524127424E-09 5.1737094912E-08 1.9869082497E-08
5.5524127424E-09 -5.1737094912E-08 -1.9869082497E-08
fcart63 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart71 -5.5524127424E-09 5.1737094912E-08 1.9869082497E-08
5.5524127424E-09 -5.1737094912E-08 -1.9869082497E-08
fcart73 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart81 -5.5524127424E-09 5.1737094912E-08 1.9869082497E-08
5.5524127424E-09 -5.1737094912E-08 -1.9869082497E-08
fcart83 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden11 0
getden12 -1
getden13 0
getden21 0
getden22 -1
getden23 0
getden31 0
getden32 -1
getden33 0
getden41 0
getden42 -1
getden43 0
getden51 0
getden52 -1
getden53 0
getden61 0
getden62 -1
getden63 0
getden71 0
getden72 -1
getden73 0
getden81 0
getden82 -1
getden83 0
getwfk11 0
getwfk12 0
getwfk13 -2
getwfk21 0
getwfk22 0
getwfk23 -2
getwfk31 0
getwfk32 0
getwfk33 -2
getwfk41 0
getwfk42 0
getwfk43 -2
getwfk51 0
getwfk52 0
getwfk53 -2
getwfk61 0
getwfk62 0
getwfk63 -2
getwfk71 0
getwfk72 0
getwfk73 -2
getwfk81 0
getwfk82 0
getwfk83 -2
getwfq11 0
getwfq12 0
getwfq13 -1
getwfq21 0
getwfq22 0
getwfq23 -1
getwfq31 0
getwfq32 0
getwfq33 -1
getwfq41 0
getwfq42 0
getwfq43 -1
getwfq51 0
getwfq52 0
getwfq53 -1
getwfq61 0
getwfq62 0
getwfq63 -1
getwfq71 0
getwfq72 0
getwfq73 -1
getwfq81 0
getwfq82 0
getwfq83 -1
ieig2rf11 0
ieig2rf12 0
ieig2rf13 5
ieig2rf21 0
ieig2rf22 0
ieig2rf23 5
ieig2rf31 0
ieig2rf32 0
ieig2rf33 5
ieig2rf41 0
ieig2rf42 0
ieig2rf43 5
ieig2rf51 0
ieig2rf52 0
ieig2rf53 5
ieig2rf61 0
ieig2rf62 0
ieig2rf63 5
ieig2rf71 0
ieig2rf72 0
ieig2rf73 5
ieig2rf81 0
ieig2rf82 0
ieig2rf83 5
iscf11 7
iscf12 -2
iscf13 7
iscf21 7
iscf22 -2
iscf23 7
iscf31 7
iscf32 -2
iscf33 7
iscf41 7
iscf42 -2
iscf43 7
iscf51 7
iscf52 -2
iscf53 7
iscf61 7
iscf62 -2
iscf63 7
iscf71 7
iscf72 -2
iscf73 7
iscf81 7
iscf82 -2
iscf83 7
istwfk11 1 1 1 1 1 1 1 1
istwfk12 1 1 1 1 1 1 1 1
istwfk13 1 1 1 1 1 1 1 1
istwfk21 1 1 1 1 1 1 1 1
istwfk22 0 0 0 0 0 0 0 0
istwfk23 1 1 1 1 1 1 1 1
istwfk31 1 1 1 1 1 1 1 1
istwfk32 1 0 1 0 1 0 1 0
istwfk33 1 1 1 1 1 1 1 1
istwfk41 1 1 1 1 1 1 1 1
istwfk42 0 0 0 0 0 0 0 0
istwfk43 1 1 1 1 1 1 1 1
istwfk51 1 1 1 1 1 1 1 1
istwfk52 0 0 0 0 0 0 0 0
istwfk53 1 1 1 1 1 1 1 1
istwfk61 1 1 1 1 1 1 1 1
istwfk62 0 0 0 0 0 0 0 0
istwfk63 1 1 1 1 1 1 1 1
istwfk71 1 1 1 1 1 1 1 1
istwfk72 1 0 0 0 1 0 0 0
istwfk73 1 1 1 1 1 1 1 1
istwfk81 1 1 1 1 1 1 1 1
istwfk82 0 0 0 0 0 0 0 0
istwfk83 1 1 1 1 1 1 1 1
ixc -1012
jdtset 11 12 13 21 22 23 31 32 33 41
42 43 51 52 53 61 62 63 71 72
73 81 82 83
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt11 1
kptopt12 3
kptopt13 3
kptopt21 1
kptopt22 3
kptopt23 3
kptopt31 1
kptopt32 3
kptopt33 3
kptopt41 1
kptopt42 3
kptopt43 3
kptopt51 1
kptopt52 3
kptopt53 3
kptopt61 1
kptopt62 3
kptopt63 3
kptopt71 1
kptopt72 3
kptopt73 3
kptopt81 1
kptopt82 3
kptopt83 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 9.43987553E+00
P mkmem 8
P mkqmem 8
P mk1mem 8
natom 2
nband 12
nbdbuf11 0
nbdbuf12 2
nbdbuf13 2
nbdbuf21 0
nbdbuf22 2
nbdbuf23 2
nbdbuf31 0
nbdbuf32 2
nbdbuf33 2
nbdbuf41 0
nbdbuf42 2
nbdbuf43 2
nbdbuf51 0
nbdbuf52 2
nbdbuf53 2
nbdbuf61 0
nbdbuf62 2
nbdbuf63 2
nbdbuf71 0
nbdbuf72 2
nbdbuf73 2
nbdbuf81 0
nbdbuf82 2
nbdbuf83 2
ndtset 24
ngfft 27 27 27
nkpt 8
nqpt11 0
nqpt12 1
nqpt13 1
nqpt21 0
nqpt22 1
nqpt23 1
nqpt31 0
nqpt32 1
nqpt33 1
nqpt41 0
nqpt42 1
nqpt43 1
nqpt51 0
nqpt52 1
nqpt53 1
nqpt61 0
nqpt62 1
nqpt63 1
nqpt71 0
nqpt72 1
nqpt73 1
nqpt81 0
nqpt82 1
nqpt83 1
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver11 0
optdriver12 0
optdriver13 1
optdriver21 0
optdriver22 0
optdriver23 1
optdriver31 0
optdriver32 0
optdriver33 1
optdriver41 0
optdriver42 0
optdriver43 1
optdriver51 0
optdriver52 0
optdriver53 1
optdriver61 0
optdriver62 0
optdriver63 1
optdriver71 0
optdriver72 0
optdriver73 1
optdriver81 0
optdriver82 0
optdriver83 1
prtpot11 0
prtpot12 0
prtpot13 1
prtpot21 0
prtpot22 0
prtpot23 1
prtpot31 0
prtpot32 0
prtpot33 1
prtpot41 0
prtpot42 0
prtpot43 1
prtpot51 0
prtpot52 0
prtpot53 1
prtpot61 0
prtpot62 0
prtpot63 1
prtpot71 0
prtpot72 0
prtpot73 1
prtpot81 0
prtpot82 0
prtpot83 1
qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt21 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt22 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt23 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt31 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt32 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt33 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt41 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt42 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt43 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt51 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt52 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt53 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt61 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt62 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt63 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt71 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt72 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt73 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt81 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt82 -2.50000000E-01 5.00000000E-01 2.50000000E-01
qpt83 -2.50000000E-01 5.00000000E-01 2.50000000E-01
rfphon11 0
rfphon12 0
rfphon13 1
rfphon21 0
rfphon22 0
rfphon23 1
rfphon31 0
rfphon32 0
rfphon33 1
rfphon41 0
rfphon42 0
rfphon43 1
rfphon51 0
rfphon52 0
rfphon53 1
rfphon61 0
rfphon62 0
rfphon63 1
rfphon71 0
rfphon72 0
rfphon73 1
rfphon81 0
rfphon82 0
rfphon83 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
smdelta11 0
smdelta12 0
smdelta13 1
smdelta21 0
smdelta22 0
smdelta23 1
smdelta31 0
smdelta32 0
smdelta33 1
smdelta41 0
smdelta42 0
smdelta43 1
smdelta51 0
smdelta52 0
smdelta53 1
smdelta61 0
smdelta62 0
smdelta63 1
smdelta71 0
smdelta72 0
smdelta73 1
smdelta81 0
smdelta82 0
smdelta83 1
spgroup 1
strten11 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
-2.3763356105E-10 1.6088623245E-09 5.4622034738E-10
strten13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
-2.3763356105E-10 1.6088623245E-09 5.4622034738E-10
strten23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten31 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
-2.3763356105E-10 1.6088623245E-09 5.4622034738E-10
strten33 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten41 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
-2.3763356105E-10 1.6088623245E-09 5.4622034738E-10
strten43 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten51 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
-2.3763356105E-10 1.6088623245E-09 5.4622034738E-10
strten53 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten61 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
-2.3763356105E-10 1.6088623245E-09 5.4622034738E-10
strten63 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten71 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
-2.3763356105E-10 1.6088623245E-09 5.4622034738E-10
strten73 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten81 -1.1196995372E-03 -1.1196996793E-03 -1.1196996258E-03
-2.3763356105E-10 1.6088623245E-09 5.4622034738E-10
strten83 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
tolvrs11 1.00000000E-08
tolvrs12 0.00000000E+00
tolvrs13 0.00000000E+00
tolvrs21 1.00000000E-08
tolvrs22 0.00000000E+00
tolvrs23 0.00000000E+00
tolvrs31 1.00000000E-08
tolvrs32 0.00000000E+00
tolvrs33 0.00000000E+00
tolvrs41 1.00000000E-08
tolvrs42 0.00000000E+00
tolvrs43 0.00000000E+00
tolvrs51 1.00000000E-08
tolvrs52 0.00000000E+00
tolvrs53 0.00000000E+00
tolvrs61 1.00000000E-08
tolvrs62 0.00000000E+00
tolvrs63 0.00000000E+00
tolvrs71 1.00000000E-08
tolvrs72 0.00000000E+00
tolvrs73 0.00000000E+00
tolvrs81 1.00000000E-08
tolvrs82 0.00000000E+00
tolvrs83 0.00000000E+00
tolwfr11 0.00000000E+00
tolwfr12 1.00000000E-08
tolwfr13 1.00000000E-08
tolwfr21 0.00000000E+00
tolwfr22 1.00000000E-08
tolwfr23 1.00000000E-08
tolwfr31 0.00000000E+00
tolwfr32 1.00000000E-08
tolwfr33 1.00000000E-08
tolwfr41 0.00000000E+00
tolwfr42 1.00000000E-08
tolwfr43 1.00000000E-08
tolwfr51 0.00000000E+00
tolwfr52 1.00000000E-08
tolwfr53 1.00000000E-08
tolwfr61 0.00000000E+00
tolwfr62 1.00000000E-08
tolwfr63 1.00000000E-08
tolwfr71 0.00000000E+00
tolwfr72 1.00000000E-08
tolwfr73 1.00000000E-08
tolwfr81 0.00000000E+00
tolwfr82 1.00000000E-08
tolwfr83 1.00000000E-08
typat 1 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.8306446683E-01 8.8306446683E-01 8.8306446683E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6687500000E+00 1.6687500000E+00 1.6687500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Verification of first-principles codes: Comparison of total energies, phonon frequencies,
- electron--phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
- S. Ponce, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Cote and X. Gonze. Computational Material Science 83, 341 (2014)
- Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#ponce2014
-
- [2] Temperature dependence of the electronic structure of semiconductors and insulators
- S. Ponce, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete and X. Gonze. J. Chem. Phys. 143, 102813 (2015)
- Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#ponce2015
-
- [3] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [4] 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
-
- [5] 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
-
- [6] 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
-
- [7] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [8] 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
-
- [9] 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
-
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