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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t15/t15.abi
- output file -> t15.abo
- root for input files -> t15i
- root for output files -> t15o
DATASET 1 : space group P-1 (# 2); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 65 nfft = 2700 nkpt = 1
================================================================================
P This job should need less than 1.372 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.023 Mbytes.
================================================================================
DATASET 2 : space group P2/m (# 10); Bravais mP (primitive monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2700 nkpt = 1
================================================================================
P This job should need less than 1.371 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.023 Mbytes.
================================================================================
DATASET 3 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 65 nfft = 2880 nkpt = 1
================================================================================
P This job should need less than 1.427 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.024 Mbytes.
================================================================================
DATASET 4 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 65 nfft = 2880 nkpt = 1
================================================================================
P This job should need less than 1.427 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.024 Mbytes.
================================================================================
DATASET 5 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 62 nfft = 2304 nkpt = 1
================================================================================
P This job should need less than 1.256 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
================================================================================
DATASET 6 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 62 nfft = 2304 nkpt = 1
================================================================================
P This job should need less than 1.256 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
================================================================================
DATASET 7 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.079 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 8 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 49 nfft = 2304 nkpt = 1
================================================================================
P This job should need less than 1.254 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
================================================================================
DATASET 9 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.080 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 10 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.080 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 11 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 52 nfft = 2304 nkpt = 1
================================================================================
P This job should need less than 1.254 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
================================================================================
DATASET 12 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 64 nfft = 3600 nkpt = 1
================================================================================
P This job should need less than 1.639 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.029 Mbytes.
================================================================================
DATASET 13 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 30 nfft = 3200 nkpt = 1
================================================================================
P This job should need less than 1.528 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.026 Mbytes.
================================================================================
DATASET 14 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 14.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 30 nfft = 6750 nkpt = 1
================================================================================
P This job should need less than 2.597 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.053 Mbytes.
================================================================================
DATASET 15 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 15.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 52 nfft = 2304 nkpt = 1
================================================================================
P This job should need less than 1.253 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
================================================================================
DATASET 16 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 16.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 22 nfft = 1500 nkpt = 1
================================================================================
P This job should need less than 1.014 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.013 Mbytes.
================================================================================
DATASET 17 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 17.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 22 nfft = 960 nkpt = 1
================================================================================
P This job should need less than 0.865 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.009 Mbytes.
================================================================================
DATASET 18 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 18.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 22 nfft = 2000 nkpt = 1
================================================================================
P This job should need less than 1.158 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.017 Mbytes.
================================================================================
DATASET 19 : space group Im m m (# 71); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 19.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 9 nfft = 1000 nkpt = 1
================================================================================
P This job should need less than 0.873 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 20 : space group Fm m m (# 69); Bravais oF (face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 20.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 0.737 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 21 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 8 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 0.738 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 22 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 28 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.078 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 23 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 14 nfft = 1000 nkpt = 1
================================================================================
P This job should need less than 0.874 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.010 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 --------
acell1 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
acell2 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
acell3 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
acell4 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
acell5 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
acell6 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
acell7 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell8 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
acell9 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell10 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell11 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
acell12 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell13 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell14 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell15 9.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell16 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell17 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell18 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell19 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell20 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell21 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell22 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell23 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
amu 2.43050000E+01
ecut 3.00000000E+00 Hartree
- fftalg 512
intxc 1
istwfk 2
jdtset 1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
21 22 23
kptopt 0
P mkmem 1
natom 1
nband 1
ndtset 23
ngfft1 12 15 15
ngfft2 12 15 15
ngfft3 12 15 16
ngfft4 12 15 16
ngfft5 12 12 16
ngfft6 12 12 16
ngfft7 12 12 12
ngfft8 12 12 16
ngfft9 12 12 12
ngfft10 12 12 12
ngfft11 12 12 16
ngfft12 15 15 16
ngfft13 10 20 16
ngfft14 15 15 30
ngfft15 16 12 12
ngfft16 10 10 15
ngfft17 8 8 15
ngfft18 10 10 20
ngfft19 10 10 10
ngfft20 8 8 8
ngfft21 8 8 8
ngfft22 12 12 12
ngfft23 10 10 10
nkpt 1
nstep 1
nsym1 2
nsym2 4
nsym3 8
nsym4 8
nsym5 16
nsym6 16
nsym7 12
nsym8 24
nsym9 48
nsym10 48
nsym11 4
nsym12 4
nsym13 4
nsym14 4
nsym15 4
nsym16 8
nsym17 8
nsym18 8
nsym19 8
nsym20 8
nsym21 16
nsym22 48
nsym23 48
ntypat 1
occ 2.000000
optforces 1
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
6.1232339957E-17 8.7488663526E-02 9.9616551524E-01
rprim2 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
8.7155742748E-02 5.5895589888E-17 9.9619469809E-01
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim4 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
rprim5 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim6 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
rprim7 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
rprim8 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
rprim9 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim10 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
rprim11 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
-0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000 0.4000000
-0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000 0.4000000
-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
tnons11 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
-0.4000000 -0.4000000 0.0000000 -0.4000000 0.4000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
0.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons13 0.0000000 0.0000000 0.0000000 0.2000000 -0.0000000 0.0000000
0.2000000 0.4000000 0.0000000 0.0000000 -0.4000000 0.0000000
tnons14 0.0000000 0.0000000 0.0000000 0.2000000 -0.0000000 0.0000000
0.2000000 0.4000000 0.0000000 0.0000000 -0.4000000 0.0000000
tnons15 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
0.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons16 0.0000000 0.0000000 0.0000000 0.2000000 -0.0000000 0.0000000
0.0000000 -0.4000000 0.0000000 0.2000000 0.4000000 0.0000000
0.2000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.2000000 0.4000000 0.0000000 0.0000000 -0.4000000 0.0000000
tnons17 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
-0.4000000 -0.4000000 0.0000000 -0.4000000 0.4000000 0.0000000
0.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000
tnons18 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
-0.4000000 -0.4000000 0.0000000 -0.4000000 0.4000000 0.0000000
0.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000
tnons19 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 -0.0000000
-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
0.2000000 -0.4000000 -0.4000000 0.0000000 0.4000000 0.4000000
-0.4000000 0.4000000 -0.0000000 -0.4000000 -0.4000000 0.0000000
tnons20 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 -0.0000000
0.2000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
-0.4000000 -0.4000000 0.4000000 -0.4000000 0.4000000 -0.4000000
-0.4000000 0.4000000 -0.4000000 -0.4000000 -0.4000000 0.4000000
tnons21 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
0.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
0.2000000 0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000
0.0000000 -0.4000000 -0.4000000 0.2000000 0.4000000 0.4000000
0.0000000 -0.4000000 -0.4000000 0.2000000 0.4000000 0.4000000
0.2000000 0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000
tnons22 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
0.2000000 -0.4000000 -0.4000000 0.0000000 0.4000000 0.4000000
-0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000
-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
-0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000
0.2000000 -0.4000000 -0.4000000 0.0000000 0.4000000 0.4000000
0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
0.2000000 -0.4000000 -0.4000000 0.0000000 0.4000000 0.4000000
-0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000
0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
-0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000
0.2000000 -0.4000000 -0.4000000 0.0000000 0.4000000 0.4000000
-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
-0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000
0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
0.2000000 -0.4000000 -0.4000000 0.0000000 0.4000000 0.4000000
-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
0.2000000 -0.4000000 -0.4000000 0.0000000 0.4000000 0.4000000
0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
-0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000
-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
tnons23 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
-0.4000000 -0.4000000 0.4000000 -0.4000000 0.4000000 -0.4000000
0.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.4000000 0.4000000 -0.4000000 -0.4000000 -0.4000000 0.4000000
0.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.4000000 -0.4000000 0.4000000 -0.4000000 0.4000000 -0.4000000
0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000
-0.4000000 0.4000000 -0.4000000 -0.4000000 -0.4000000 0.4000000
0.2000000 0.0000000 0.4000000 0.0000000 0.0000000 -0.4000000
-0.4000000 -0.4000000 0.0000000 -0.4000000 0.4000000 0.0000000
0.0000000 0.0000000 -0.4000000 0.2000000 0.0000000 0.4000000
-0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000
0.0000000 0.0000000 -0.4000000 0.2000000 0.0000000 0.4000000
-0.4000000 -0.4000000 0.0000000 -0.4000000 0.4000000 0.0000000
0.2000000 0.0000000 0.4000000 0.0000000 0.0000000 -0.4000000
-0.4000000 0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000
-0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000 0.4000000
0.0000000 -0.4000000 0.0000000 0.2000000 0.4000000 0.0000000
-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
0.2000000 0.4000000 0.0000000 0.0000000 -0.4000000 0.0000000
-0.4000000 0.0000000 0.4000000 -0.4000000 0.0000000 -0.4000000
0.0000000 -0.4000000 0.0000000 0.2000000 0.4000000 0.0000000
-0.4000000 0.0000000 -0.4000000 -0.4000000 0.0000000 0.4000000
0.2000000 0.4000000 0.0000000 0.0000000 -0.4000000 0.0000000
toldff 1.00000000E-08
typat 1
xangst1 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst2 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst3 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst4 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst5 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst6 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst7 1.7338165166E+00 1.0006170800E-33 1.3905334752E+00
xangst8 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst9 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst10 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst11 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst12 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst13 1.1112721380E+00 1.2700253006E+00 0.0000000000E+00
xangst14 1.1112721380E+00 1.2700253006E+00 0.0000000000E+00
xangst15 2.8575569264E+00 0.0000000000E+00 0.0000000000E+00
xangst16 1.2700253006E+00 9.5251897546E-01 0.0000000000E+00
xangst17 1.2700253006E+00 -9.5251897546E-01 0.0000000000E+00
xangst18 1.2700253006E+00 -9.5251897546E-01 0.0000000000E+00
xangst19 -6.3501265031E-01 9.5251897546E-01 1.2700253006E+00
xangst20 0.0000000000E+00 9.5251897546E-01 1.2700253006E+00
xangst21 1.2700253006E+00 0.0000000000E+00 0.0000000000E+00
xangst22 -1.2700253006E+00 1.2700253006E+00 1.2700253006E+00
xangst23 0.0000000000E+00 1.2700253006E+00 1.2700253006E+00
xcart1 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart2 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart3 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart4 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart5 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart6 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart7 3.2764383811E+00 1.8908922451E-33 2.6277274468E+00
xcart8 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart9 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart10 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart11 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart12 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart13 2.1000000000E+00 2.4000000000E+00 0.0000000000E+00
xcart14 2.1000000000E+00 2.4000000000E+00 0.0000000000E+00
xcart15 5.4000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart16 2.4000000000E+00 1.8000000000E+00 0.0000000000E+00
xcart17 2.4000000000E+00 -1.8000000000E+00 0.0000000000E+00
xcart18 2.4000000000E+00 -1.8000000000E+00 0.0000000000E+00
xcart19 -1.2000000000E+00 1.8000000000E+00 2.4000000000E+00
xcart20 0.0000000000E+00 1.8000000000E+00 2.4000000000E+00
xcart21 2.4000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart22 -2.4000000000E+00 2.4000000000E+00 2.4000000000E+00
xcart23 0.0000000000E+00 2.4000000000E+00 2.4000000000E+00
xred 6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 12.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
chkinp: Checking input parameters for consistency, jdtset= 10.
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= 14.
chkinp: Checking input parameters for consistency, jdtset= 15.
chkinp: Checking input parameters for consistency, jdtset= 16.
chkinp: Checking input parameters for consistency, jdtset= 17.
chkinp: Checking input parameters for consistency, jdtset= 18.
chkinp: Checking input parameters for consistency, jdtset= 19.
chkinp: Checking input parameters for consistency, jdtset= 20.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0124984 -0.0010977
R(2)= -0.6972459 7.9695576 0.0000000 G(2)= 0.0000000 0.1254775 -0.0110201
R(3)= 0.0000000 0.7873980 8.9654896 G(3)= 0.0000000 0.0000000 0.1115388
Unit cell volume ucvol= 5.0015690E+02 bohr^3
Angles (23,13,12)= 8.50000000E+01 9.00000000E+01 9.50000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.00055
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
- 12.00000 2.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
pspatm : epsatm= -1.54393848
--- l ekb(1:nproj) -->
0 1.755924
1 0.853613
pspatm: atomic psp has been read and splines computed
-3.08787695E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1782710122886 -1.178E+00 1.341E-08 5.161E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.83375627E-04 sigma(3 2)= 2.39501569E-06
sigma(2 2)= 3.39419308E-04 sigma(3 1)= -1.49069463E-06
sigma(3 3)= 2.43197758E-04 sigma(2 1)= 1.87270050E-06
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ -0.6972459, 7.9695576, 0.0000000, ]
- [ 0.0000000, 0.7873980, 8.9654896, ]
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
lattice_angles: [ 85.000, 90.000, 95.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0015690E+02
convergence: {deltae: -1.178E+00, res2: 5.161E-02, residm: 1.341E-08, diffor: 0.000E+00, }
etotal : -1.17827101E+00
entropy : 0.00000000E+00
fermie : -1.68688292E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.83375627E-04, 1.87270050E-06, -1.49069463E-06, ]
- [ 1.87270050E-06, 3.39419308E-04, 2.39501569E-06, ]
- [ -1.49069463E-06, 2.39501569E-06, 2.43197758E-04, ]
pressure_GPa: -9.4735E+00
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.26160665
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.411E-09; max= 13.411E-09
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
= 3.704240460130 4.233417668720 4.762594877310 angstroms
prteigrs : about to open file t15o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.16869 Average Vxc (hartree)= -0.19604
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16869
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.77525967738116E-02
hartree : 3.27348838119630E-02
xc : -5.53716729619727E-01
Ewald energy : -7.03946368471893E-01
psp_core : -6.17381653795181E-03
local_psp : -2.12981333747496E-01
non_local_psp : 1.98059755502721E-01
total_energy : -1.17827101228857E+00
total_energy_eV : -3.20623848064951E+01
band_energy : -3.37376583116144E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.83375627E-04 sigma(3 2)= 2.39501569E-06
sigma(2 2)= 3.39419308E-04 sigma(3 1)= -1.49069463E-06
sigma(3 3)= 2.43197758E-04 sigma(2 1)= 1.87270050E-06
-Cartesian components of stress tensor (GPa) [Pressure= -9.4735E+00 GPa]
- sigma(1 1)= 1.12792985E+01 sigma(3 2)= 7.04637824E-02
- sigma(2 2)= 9.98605912E+00 sigma(3 1)= -4.38577429E-02
- sigma(3 3)= 7.15512386E+00 sigma(2 1)= 5.50967416E-02
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 -0.0124984
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
R(3)= 0.7844017 0.0000000 8.9657523 G(3)= 0.0000000 0.0000000 0.1115355
Unit cell volume ucvol= 5.0208213E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 8.50000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.00270
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1774697634690 -1.177E+00 4.904E-08 5.229E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.81872864E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34870528E-04 sigma(3 1)= -2.21905511E-06
sigma(3 3)= 2.45329961E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.7844017, 0.0000000, 8.9657523, ]
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
lattice_angles: [ 90.000, 85.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0208213E+02
convergence: {deltae: -1.177E+00, res2: 5.229E-02, residm: 4.904E-08, diffor: 0.000E+00, }
etotal : -1.17746976E+00
entropy : 0.00000000E+00
fermie : -1.68719404E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.81872864E-04, 0.00000000E+00, -2.21905511E-06, ]
- [ 0.00000000E+00, 3.34870528E-04, 0.00000000E+00, ]
- [ -2.21905511E-06, 0.00000000E+00, 2.45329961E-04, ]
pressure_GPa: -9.4351E+00
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.26466350
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.035E-09; max= 49.035E-09
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
= 3.704240460130 4.233417668720 4.762594877310 angstroms
prteigrs : about to open file t15o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.16872 Average Vxc (hartree)= -0.19571
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16872
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 6.77379028372832E-02
hartree : 3.29757023179521E-02
xc : -5.53552534819522E-01
Ewald energy : -7.02767899501083E-01
psp_core : -6.15014313252932E-03
local_psp : -2.14840019438402E-01
non_local_psp : 1.99127228267290E-01
total_energy : -1.17746976346901E+00
total_energy_eV : -3.20405817172987E+01
band_energy : -3.37438807357009E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.81872864E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34870528E-04 sigma(3 1)= -2.21905511E-06
sigma(3 3)= 2.45329961E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.4351E+00 GPa]
- sigma(1 1)= 1.12350857E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.85222943E+00 sigma(3 1)= -6.52868445E-02
- sigma(3 3)= 7.21785542E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 5.0400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1771501399343 -1.177E+00 4.548E-08 5.620E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.80297838E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34621348E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.37946319E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0400000E+02
convergence: {deltae: -1.177E+00, res2: 5.620E-02, residm: 4.548E-08, diffor: 0.000E+00, }
etotal : -1.17715014E+00
entropy : 0.00000000E+00
fermie : -1.69011979E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.80297838E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.34621348E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.37946319E-04, ]
pressure_GPa: -9.3448E+00
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.25933032
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.476E-09; max= 45.476E-09
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
= 3.704240460130 4.233417668720 4.762594877310 angstroms
prteigrs : about to open file t15o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.16901 Average Vxc (hartree)= -0.19533
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16901
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 6.85522893555447E-02
hartree : 3.35941281294116E-02
xc : -5.53594239256152E-01
Ewald energy : -7.01440351840160E-01
psp_core : -6.12673998113107E-03
local_psp : -2.17089293856698E-01
non_local_psp : 1.98954067514841E-01
total_energy : -1.17715013993434E+00
total_energy_eV : -3.20318843186061E+01
band_energy : -3.38023958801545E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.80297838E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34621348E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.37946319E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.3448E+00 GPa]
- sigma(1 1)= 1.11887468E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.84489828E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.00062122E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 5.0400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1771501399343 -1.177E+00 4.548E-08 5.620E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.80297838E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34621348E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.37946319E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0400000E+02
convergence: {deltae: -1.177E+00, res2: 5.620E-02, residm: 4.548E-08, diffor: 0.000E+00, }
etotal : -1.17715014E+00
entropy : 0.00000000E+00
fermie : -1.69011979E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.80297838E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.34621348E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.37946319E-04, ]
pressure_GPa: -9.3448E+00
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.25933032
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.476E-09; max= 45.476E-09
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
= 3.704240460130 4.233417668720 4.762594877310 angstroms
prteigrs : about to open file t15o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.16901 Average Vxc (hartree)= -0.19533
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16901
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 6.85522893555445E-02
hartree : 3.35941281294115E-02
xc : -5.53594239256152E-01
Ewald energy : -7.01440351840160E-01
psp_core : -6.12673998113107E-03
local_psp : -2.17089293856698E-01
non_local_psp : 1.98954067514841E-01
total_energy : -1.17715013993434E+00
total_energy_eV : -3.20318843186061E+01
band_energy : -3.38023958801545E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.80297838E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34621348E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.37946319E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.3448E+00 GPa]
- sigma(1 1)= 1.11887468E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.84489828E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.00062122E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 62, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 4.4100000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 123.000 123.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2007784318539 -1.201E+00 1.106E-08 7.944E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.41169867E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.41169867E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.54056517E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4100000E+02
convergence: {deltae: -1.201E+00, res2: 7.944E-02, residm: 1.106E-08, diffor: 0.000E+00, }
etotal : -1.20077843E+00
entropy : 0.00000000E+00
fermie : -1.69156363E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.41169867E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.41169867E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.54056517E-04, ]
pressure_GPa: -1.1145E+01
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.26452930
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.056E-09; max= 11.056E-09
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
= 3.704240460130 3.704240460130 4.762594877310 angstroms
prteigrs : about to open file t15o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.16916 Average Vxc (hartree)= -0.20483
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16916
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 6.42788490205719E-02
hartree : 3.42805786338973E-02
xc : -5.64800822275436E-01
Ewald energy : -7.28949609499743E-01
psp_core : -7.00198854986408E-03
local_psp : -1.94999812773433E-01
non_local_psp : 1.96414373590151E-01
total_energy : -1.20077843185386E+00
total_energy_eV : -3.26748428399841E+01
band_energy : -3.38312725037433E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.41169867E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.41169867E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.54056517E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1145E+01 GPa]
- sigma(1 1)= 1.29796634E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.29796634E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.47459953E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 62, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 4.4100000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 123.000 123.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2007784318539 -1.201E+00 1.106E-08 7.944E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.41169867E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.41169867E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.54056517E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4100000E+02
convergence: {deltae: -1.201E+00, res2: 7.944E-02, residm: 1.106E-08, diffor: 0.000E+00, }
etotal : -1.20077843E+00
entropy : 0.00000000E+00
fermie : -1.69156363E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.41169867E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.41169867E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.54056517E-04, ]
pressure_GPa: -1.1145E+01
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.26452930
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.056E-09; max= 11.056E-09
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
= 3.704240460130 3.704240460130 4.762594877310 angstroms
prteigrs : about to open file t15o_DS6_EIG
Fermi (or HOMO) energy (hartree) = -0.16916 Average Vxc (hartree)= -0.20483
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16916
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 6.42788490205717E-02
hartree : 3.42805786338972E-02
xc : -5.64800822275436E-01
Ewald energy : -7.28949609499743E-01
psp_core : -7.00198854986408E-03
local_psp : -1.94999812773433E-01
non_local_psp : 1.96414373590151E-01
total_energy : -1.20077843185386E+00
total_energy_eV : -3.26748428399841E+01
band_energy : -3.38312725037433E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.41169867E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.41169867E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.54056517E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1145E+01 GPa]
- sigma(1 1)= 1.29796634E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.29796634E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.47459953E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.4607306 0.0000000 4.3795457 G(1)= 0.1220838 0.0000000 0.0761114
R(2)= -2.7303653 4.7291315 4.3795457 G(2)= -0.0610419 0.1057277 0.0761114
R(3)= -2.7303653 -4.7291315 4.3795457 G(3)= -0.0610419 -0.1057277 0.0761114
Unit cell volume ucvol= 3.3929891E+02 bohr^3
Angles (23,13,12)= 8.50000000E+01 8.50000000E+01 8.50000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.21159
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.668333 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2419531600400 -1.242E+00 2.679E-10 3.537E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.81147309E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.81147309E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.82159249E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.4607306, 0.0000000, 4.3795457, ]
- [ -2.7303653, 4.7291315, 4.3795457, ]
- [ -2.7303653, -4.7291315, 4.3795457, ]
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
lattice_angles: [ 85.000, 85.000, 85.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.3929891E+02
convergence: {deltae: -1.242E+00, res2: 3.537E-02, residm: 2.679E-10, diffor: 0.000E+00, }
etotal : -1.24195316E+00
entropy : 0.00000000E+00
fermie : -1.55870018E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.81147309E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.81147309E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.82159249E-04, ]
pressure_GPa: -1.7108E+01
xred :
- [ 6.0000E-01, -6.4245E-18, -6.4245E-18, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.25767557
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.789E-11; max= 26.789E-11
reduced coordinates (array xred) for 1 atoms
0.600000000000 -0.000000000000 -0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.73381651663913 0.00000000000000 1.39053347523763
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t15o_DS7_EIG
Fermi (or HOMO) energy (hartree) = -0.15587 Average Vxc (hartree)= -0.22973
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.15587
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 3.65605667227020E-02
hartree : 7.86198758517305E-03
xc : -5.75686061194424E-01
Ewald energy : -8.14573491773756E-01
psp_core : -9.10075711004774E-03
local_psp : -7.52029648111684E-02
non_local_psp : 1.88187560541535E-01
total_energy : -1.24195316003999E+00
total_energy_eV : -3.37952641739881E+01
band_energy : -3.11740035756479E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.81147309E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.81147309E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.82159249E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7108E+01 GPa]
- sigma(1 1)= 1.70979413E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.70979413E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.71277135E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 49, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0824786 0.0000000
R(2)= -3.5000000 6.0621778 0.0000000 G(2)= 0.0000000 0.1649572 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8191720E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 97.000 97.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 8, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2287884865410 -1.229E+00 1.129E-09 1.997E-01 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.57992532E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.57992532E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.67814072E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ -3.5000000, 6.0621778, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8191720E+02
convergence: {deltae: -1.229E+00, res2: 1.997E-01, residm: 1.129E-09, diffor: 0.000E+00, }
etotal : -1.22878849E+00
entropy : 0.00000000E+00
fermie : -1.69564179E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.57992532E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.57992532E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.67814072E-04, ]
pressure_GPa: -1.3571E+01
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.26148605
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.291E-10; max= 11.291E-10
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 1.5919E-25; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
= 3.704240460130 3.704240460130 4.762594877310 angstroms
prteigrs : about to open file t15o_DS8_EIG
Fermi (or HOMO) energy (hartree) = -0.16956 Average Vxc (hartree)= -0.21474
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16956
--- !EnergyTerms
iteration_state : {dtset: 8, }
comment : Components of total free energy in Hartree
kinetic : 6.07828788765779E-02
hartree : 4.13593834449632E-02
xc : -5.80109321509964E-01
Ewald energy : -7.59334279415939E-01
psp_core : -8.08519994825340E-03
local_psp : -1.81838669689552E-01
non_local_psp : 1.98436721701167E-01
total_energy : -1.22878848654100E+00
total_energy_eV : -3.34370351900156E+01
band_energy : -3.39128357318740E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.57992532E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.57992532E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.67814072E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3571E+01 GPa]
- sigma(1 1)= 1.64167043E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.64167043E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.87936070E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571
Unit cell volume ucvol= 3.4300000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 9, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2399158223919 -1.240E+00 2.517E-10 3.431E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.71213549E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.71213549E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.71213549E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 9, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4300000E+02
convergence: {deltae: -1.240E+00, res2: 3.431E-02, residm: 2.517E-10, diffor: 0.000E+00, }
etotal : -1.23991582E+00
entropy : 0.00000000E+00
fermie : -1.56490096E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.71213549E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.71213549E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.71213549E-04, ]
pressure_GPa: -1.6806E+01
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.25811833
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.169E-11; max= 25.169E-11
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t15o_DS9_EIG
Fermi (or HOMO) energy (hartree) = -0.15649 Average Vxc (hartree)= -0.22871
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.15649
--- !EnergyTerms
iteration_state : {dtset: 9, }
comment : Components of total free energy in Hartree
kinetic : 3.77093209823166E-02
hartree : 8.44465091680968E-03
xc : -5.75072487513513E-01
Ewald energy : -8.10656422708749E-01
psp_core : -9.00255670696810E-03
local_psp : -8.00758189455046E-02
non_local_psp : 1.88737491583691E-01
total_energy : -1.23991582239192E+00
total_energy_eV : -3.37398253971941E+01
band_energy : -3.12980192098319E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.71213549E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.71213549E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.71213549E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.6806E+01 GPa]
- sigma(1 1)= 1.68056800E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.68056800E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.68056800E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 10 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 10, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571
Unit cell volume ucvol= 3.4300000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 10, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2399158223919 -1.240E+00 2.517E-10 3.431E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.71213549E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.71213549E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.71213549E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 10, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4300000E+02
convergence: {deltae: -1.240E+00, res2: 3.431E-02, residm: 2.517E-10, diffor: 0.000E+00, }
etotal : -1.23991582E+00
entropy : 0.00000000E+00
fermie : -1.56490096E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.71213549E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.71213549E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.71213549E-04, ]
pressure_GPa: -1.6806E+01
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.25811833
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.169E-11; max= 25.169E-11
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t15o_DS10_EIG
Fermi (or HOMO) energy (hartree) = -0.15649 Average Vxc (hartree)= -0.22871
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.15649
--- !EnergyTerms
iteration_state : {dtset: 10, }
comment : Components of total free energy in Hartree
kinetic : 3.77093209823166E-02
hartree : 8.44465091680971E-03
xc : -5.75072487513513E-01
Ewald energy : -8.10656422708749E-01
psp_core : -9.00255670696810E-03
local_psp : -8.00758189455051E-02
non_local_psp : 1.88737491583691E-01
total_energy : -1.23991582239192E+00
total_energy_eV : -3.37398253971941E+01
band_energy : -3.12980192098319E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.71213549E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.71213549E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.71213549E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.6806E+01 GPa]
- sigma(1 1)= 1.68056800E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.68056800E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.68056800E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 52, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0124984 -0.0281201
R(2)= -0.6100902 6.9733629 0.0000000 G(2)= 0.0000000 0.1434028 -0.0281201
R(3)= 1.5628336 1.7055336 8.6976265 G(3)= 0.0000000 0.0000000 0.1149739
Unit cell volume ucvol= 4.2456194E+02 bohr^3
Angles (23,13,12)= 8.00000000E+01 8.00000000E+01 9.50000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.20663
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.651906 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 103.000 103.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2050363598051 -1.205E+00 4.588E-09 6.354E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.61687708E-04 sigma(3 2)= -4.49456049E-07
sigma(2 2)= 4.61831806E-04 sigma(3 1)= -4.11850589E-07
sigma(3 3)= 3.09455152E-04 sigma(2 1)= 8.23520313E-07
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ -0.6100902, 6.9733629, 0.0000000, ]
- [ 1.5628336, 1.7055336, 8.6976265, ]
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
lattice_angles: [ 80.000, 80.000, 95.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.2456194E+02
convergence: {deltae: -1.205E+00, res2: 6.354E-02, residm: 4.588E-09, diffor: 0.000E+00, }
etotal : -1.20503636E+00
entropy : 0.00000000E+00
fermie : -1.66082683E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.61687708E-04, 8.23520313E-07, -4.11850589E-07, ]
- [ 8.23520313E-07, 4.61831806E-04, -4.49456049E-07, ]
- [ -4.11850589E-07, -4.49456049E-07, 3.09455152E-04, ]
pressure_GPa: -1.2092E+01
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.26928535
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.883E-10; max= 45.883E-10
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
= 3.704240460130 3.704240460130 4.762594877310 angstroms
prteigrs : about to open file t15o_DS11_EIG
Fermi (or HOMO) energy (hartree) = -0.16608 Average Vxc (hartree)= -0.20890
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16608
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 5.73954178601992E-02
hartree : 2.76199973853182E-02
xc : -5.64650367008935E-01
Ewald energy : -7.43577908961787E-01
psp_core : -7.27308941763409E-03
local_psp : -1.70400498889040E-01
non_local_psp : 1.95850089226818E-01
total_energy : -1.20503635980506E+00
total_energy_eV : -3.27907069519126E+01
band_energy : -3.32165365367809E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.61687708E-04 sigma(3 2)= -4.49456049E-07
sigma(2 2)= 4.61831806E-04 sigma(3 1)= -4.11850589E-07
sigma(3 3)= 3.09455152E-04 sigma(2 1)= 8.23520313E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.2092E+01 GPa]
- sigma(1 1)= 1.35833190E+01 sigma(3 2)= -1.32234513E-02
- sigma(2 2)= 1.35875585E+01 sigma(3 1)= -1.21170606E-02
- sigma(3 3)= 9.10448336E+00 sigma(2 1)= 2.42288000E-02
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 64, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 -0.0625000 -0.0158730
R(2)= 3.5000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
R(3)= 1.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 5.0400000E+02 bohr^3
Angles (23,13,12)= 8.74630860E+01 8.36598083E+01 6.63706223E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.06030
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1771466215426 -1.177E+00 8.044E-09 6.931E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.86470641E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34694739E-04 sigma(3 1)= -5.16396978E-07
sigma(3 3)= 2.42667328E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 3.5000000, 8.0000000, 0.0000000, ]
- [ 1.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 8.73212, 9.05539, ]
lattice_angles: [ 87.463, 83.660, 66.371, ] # degrees, (23, 13, 12)
lattice_volume: 5.0400000E+02
convergence: {deltae: -1.177E+00, res2: 6.931E-02, residm: 8.044E-09, diffor: 0.000E+00, }
etotal : -1.17714662E+00
entropy : 0.00000000E+00
fermie : -1.68448264E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.86470641E-04, 0.00000000E+00, -5.16396978E-07, ]
- [ 0.00000000E+00, 3.34694739E-04, 0.00000000E+00, ]
- [ -5.16396978E-07, 0.00000000E+00, 2.42667328E-04, ]
pressure_GPa: -9.4523E+00
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.25543366
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.435E-10; max= 80.435E-10
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.22254427607800 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t15o_DS12_EIG
Fermi (or HOMO) energy (hartree) = -0.16845 Average Vxc (hartree)= -0.19552
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16845
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 6.72788069690053E-02
hartree : 3.32414490010081E-02
xc : -5.52937052544129E-01
Ewald energy : -7.03214038859153E-01
psp_core : -6.12673998113107E-03
local_psp : -2.12968679557314E-01
non_local_psp : 1.97579633429069E-01
total_energy : -1.17714662154264E+00
total_energy_eV : -3.20317885782990E+01
band_energy : -3.36896528095787E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.86470641E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34694739E-04 sigma(3 1)= -5.16396978E-07
sigma(3 3)= 2.42667328E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.4523E+00 GPa]
- sigma(1 1)= 1.13703569E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.84705754E+00 sigma(3 1)= -1.51929211E-02
- sigma(3 3)= 7.13951807E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.5000000 4.0000000 0.0000000 G(1)= 0.2857143 0.0000000 -0.0317460
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= -0.1428571 0.1250000 0.0158730
R(3)= 1.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 2.5200000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 8.58297889E+01 4.11859252E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 20 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.28009
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.899103 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 59.000 59.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2955335823657 -1.296E+00 1.785E-08 3.807E+00 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.27528412E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.38486313E-04 sigma(3 1)= -4.82866379E-06
sigma(3 3)= 1.27059293E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 13, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.5000000, 4.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 1.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 5.31507, 8.00000, 9.05539, ]
lattice_angles: [ 90.000, 85.830, 41.186, ] # degrees, (23, 13, 12)
lattice_volume: 2.5200000E+02
convergence: {deltae: -1.296E+00, res2: 3.807E+00, residm: 1.785E-08, diffor: 0.000E+00, }
etotal : -1.29553358E+00
entropy : 0.00000000E+00
fermie : -1.83093065E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.27528412E-04, 0.00000000E+00, -4.82866379E-06, ]
- [ 0.00000000E+00, 6.38486313E-04, 0.00000000E+00, ]
- [ -4.82866379E-06, 0.00000000E+00, 1.27059293E-04, ]
pressure_GPa: -1.4643E+01
xred :
- [ 6.0000E-01, -7.1371E-18, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37951267
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.854E-09; max= 17.854E-09
reduced coordinates (array xred) for 1 atoms
0.600000000000 -0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.11127213803900 1.27002530061600 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t15o_DS13_EIG
Fermi (or HOMO) energy (hartree) = -0.18309 Average Vxc (hartree)= -0.23926
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18309
--- !EnergyTerms
iteration_state : {dtset: 13, }
comment : Components of total free energy in Hartree
kinetic : 9.75685412213699E-02
hartree : 1.01202524655526E-01
xc : -6.55272977102415E-01
Ewald energy : -8.01872832369719E-01
psp_core : -1.22534799622621E-02
local_psp : -2.95543054241904E-01
non_local_psp : 2.70637695433686E-01
total_energy : -1.29553358236572E+00
total_energy_eV : -3.52532616132745E+01
band_energy : -3.66186130892438E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.27528412E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.38486313E-04 sigma(3 1)= -4.82866379E-06
sigma(3 3)= 1.27059293E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4643E+01 GPa]
- sigma(1 1)= 2.14046213E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.87849127E+01 sigma(3 1)= -1.42064170E-01
- sigma(3 3)= 3.73821284E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.5000000 4.0000000 0.0000000 G(1)= 0.2857143 0.0000000 -0.0317460
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= -0.1428571 0.1250000 -0.2063492
R(3)= 1.0000000 16.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 2.5200000E+02 bohr^3
Angles (23,13,12)= 2.95081934E+01 4.63085641E+01 4.11859252E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 30
ecut(hartree)= 3.000 => boxcut(ratio)= 2.10528
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 59.000 59.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2955165368414 -1.296E+00 2.475E-07 8.042E+00 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.27493775E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.38481629E-04 sigma(3 1)= -4.85700292E-06
sigma(3 3)= 1.25912861E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 14, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.5000000, 4.0000000, 0.0000000, ]
- [ 0.0000000, 8.0000000, 0.0000000, ]
- [ 1.0000000, 16.0000000, 9.0000000, ]
lattice_lengths: [ 5.31507, 8.00000, 18.38478, ]
lattice_angles: [ 29.508, 46.309, 41.186, ] # degrees, (23, 13, 12)
lattice_volume: 2.5200000E+02
convergence: {deltae: -1.296E+00, res2: 8.042E+00, residm: 2.475E-07, diffor: 0.000E+00, }
etotal : -1.29551654E+00
entropy : 0.00000000E+00
fermie : -1.83093006E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.27493775E-04, 0.00000000E+00, -4.85700292E-06, ]
- [ 0.00000000E+00, 6.38481629E-04, 0.00000000E+00, ]
- [ -4.85700292E-06, 0.00000000E+00, 1.25912861E-04, ]
pressure_GPa: -1.4631E+01
xred :
- [ 6.0000E-01, -7.1371E-18, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.38436939
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.745E-08; max= 24.745E-08
reduced coordinates (array xred) for 1 atoms
0.600000000000 -0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.11127213803900 1.27002530061600 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t15o_DS14_EIG
Fermi (or HOMO) energy (hartree) = -0.18309 Average Vxc (hartree)= -0.23924
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.18309
--- !EnergyTerms
iteration_state : {dtset: 14, }
comment : Components of total free energy in Hartree
kinetic : 9.76451827618393E-02
hartree : 1.01278128020413E-01
xc : -6.55314404431351E-01
Ewald energy : -8.01872832369717E-01
psp_core : -1.22534799622621E-02
local_psp : -2.95713843870554E-01
non_local_psp : 2.70714713010235E-01
total_energy : -1.29551653684140E+00
total_energy_eV : -3.52527977809690E+01
band_energy : -3.66186012083783E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.27493775E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.38481629E-04 sigma(3 1)= -4.85700292E-06
sigma(3 3)= 1.25912861E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4631E+01 GPa]
- sigma(1 1)= 2.14036022E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.87847749E+01 sigma(3 1)= -1.42897935E-01
- sigma(3 3)= 3.70448364E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 15 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 15, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 52, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 -0.0195919 -0.0221241
R(2)= 1.2155372 6.8936543 0.0000000 G(2)= 0.0000000 0.1450609 0.0176759
R(3)= 1.2155372 -0.8338338 6.8430396 G(3)= 0.0000000 0.0000000 0.1461339
Unit cell volume ucvol= 4.2456194E+02 bohr^3
Angles (23,13,12)= 9.50000000E+01 8.00000000E+01 8.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.20663
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.651906 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 103.000 103.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 15, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2050376905869 -1.205E+00 3.047E-07 6.334E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.19527365E-04 sigma(3 2)= -4.03663237E-06
sigma(2 2)= 4.57344799E-04 sigma(3 1)= 2.80254198E-05
sigma(3 3)= 4.56361061E-04 sigma(2 1)= 2.48177743E-05
--- !ResultsGS
iteration_state: {dtset: 15, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 1.2155372, 6.8936543, 0.0000000, ]
- [ 1.2155372, -0.8338338, 6.8430396, ]
lattice_lengths: [ 9.00000, 7.00000, 7.00000, ]
lattice_angles: [ 95.000, 80.000, 80.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.2456194E+02
convergence: {deltae: -1.205E+00, res2: 6.334E-02, residm: 3.047E-07, diffor: 0.000E+00, }
etotal : -1.20503769E+00
entropy : 0.00000000E+00
fermie : -1.66082664E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.19527365E-04, 2.48177743E-05, 2.80254198E-05, ]
- [ 2.48177743E-05, 4.57344799E-04, -4.03663237E-06, ]
- [ 2.80254198E-05, -4.03663237E-06, 4.56361061E-04, ]
pressure_GPa: -1.2094E+01
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.26464221
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.470E-08; max= 30.470E-08
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.85755692638600 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 7.000000000000 7.000000000000 bohr
= 4.762594877310 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t15o_DS15_EIG
Fermi (or HOMO) energy (hartree) = -0.16608 Average Vxc (hartree)= -0.20891
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16608
--- !EnergyTerms
iteration_state : {dtset: 15, }
comment : Components of total free energy in Hartree
kinetic : 5.73367602833801E-02
hartree : 2.75936651561698E-02
xc : -5.64630386849920E-01
Ewald energy : -7.43577908961787E-01
psp_core : -7.27308941763409E-03
local_psp : -1.70340579285856E-01
non_local_psp : 1.95853848488705E-01
total_energy : -1.20503769058694E+00
total_energy_eV : -3.27907431643292E+01
band_energy : -3.32165327884799E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.19527365E-04 sigma(3 2)= -4.03663237E-06
sigma(2 2)= 4.57344799E-04 sigma(3 1)= 2.80254198E-05
sigma(3 3)= 4.56361061E-04 sigma(2 1)= 2.48177743E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.2094E+01 GPa]
- sigma(1 1)= 9.40081807E+00 sigma(3 2)= -1.18761805E-01
- sigma(2 2)= 1.34555463E+01 sigma(3 1)= 8.24536178E-01
- sigma(3 3)= 1.34266037E+01 sigma(2 1)= 7.30164007E-01
================================================================================
== DATASET 16 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 16, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0000000 3.0000000 0.0000000 G(1)= 0.2500000 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= -0.1250000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
Unit cell volume ucvol= 1.9200000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 5.31301024E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.16150
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 43.000 43.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 16, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.3343837401689 -1.334E+00 3.084E-07 1.854E+00 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.44829785E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.20541497E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.01080953E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 16, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 5.00000, 6.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 53.130, ] # degrees, (23, 13, 12)
lattice_volume: 1.9200000E+02
convergence: {deltae: -1.334E+00, res2: 1.854E+00, residm: 3.084E-07, diffor: 0.000E+00, }
etotal : -1.33438374E+00
entropy : 0.00000000E+00
fermie : -1.62599940E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.44829785E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.20541497E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.01080953E-04, ]
pressure_GPa: -1.7324E+01
xred :
- [ 6.0000E-01, -5.5511E-17, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.42881964
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.835E-08; max= 30.835E-08
reduced coordinates (array xred) for 1 atoms
0.600000000000 -0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.27002530061600 0.95251897546200 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t15o_DS16_EIG
Fermi (or HOMO) energy (hartree) = -0.16260 Average Vxc (hartree)= -0.26775
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16260
--- !EnergyTerms
iteration_state : {dtset: 16, }
comment : Components of total free energy in Hartree
kinetic : 9.38847268677611E-02
hartree : 7.27802584039039E-02
xc : -6.83418473587163E-01
Ewald energy : -8.98210366283568E-01
psp_core : -1.60826924504690E-02
local_psp : -2.00804319321569E-01
non_local_psp : 2.97467126202234E-01
total_energy : -1.33438374016887E+00
total_energy_eV : -3.63104281702776E+01
band_energy : -3.25199880797012E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.44829785E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.20541497E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.01080953E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7324E+01 GPa]
- sigma(1 1)= 1.60294430E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.41411603E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.18002071E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 17 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 17, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0000000 -3.0000000 0.0000000 G(1)= 0.1250000 -0.1666667 0.0000000
R(2)= 4.0000000 3.0000000 0.0000000 G(2)= 0.1250000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
Unit cell volume ucvol= 1.9200000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 7.37397953E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 15
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05308
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 43.000 43.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 17, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.3343818051868 -1.334E+00 4.039E-07 1.187E+00 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.44851653E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.20592912E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.00915666E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 17, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0000000, -3.0000000, 0.0000000, ]
- [ 4.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 8.00000, ]
lattice_angles: [ 90.000, 90.000, 73.740, ] # degrees, (23, 13, 12)
lattice_volume: 1.9200000E+02
convergence: {deltae: -1.334E+00, res2: 1.187E+00, residm: 4.039E-07, diffor: 0.000E+00, }
etotal : -1.33438181E+00
entropy : 0.00000000E+00
fermie : -1.62599939E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.44851653E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.20592912E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.00915666E-04, ]
pressure_GPa: -1.7323E+01
xred :
- [ 6.0000E-01, 5.5511E-17, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.44844116
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.388E-08; max= 40.388E-08
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.27002530061600 -0.95251897546200 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t15o_DS17_EIG
Fermi (or HOMO) energy (hartree) = -0.16260 Average Vxc (hartree)= -0.26775
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16260
--- !EnergyTerms
iteration_state : {dtset: 17, }
comment : Components of total free energy in Hartree
kinetic : 9.38920117534446E-02
hartree : 7.27871862015734E-02
xc : -6.83421794684947E-01
Ewald energy : -8.98210366283572E-01
psp_core : -1.60826924504690E-02
local_psp : -2.00814620304370E-01
non_local_psp : 2.97468470581501E-01
total_energy : -1.33438180518684E+00
total_energy_eV : -3.63103755167388E+01
band_energy : -3.25199877994074E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.44851653E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.20592912E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.00915666E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7323E+01 GPa]
- sigma(1 1)= 1.60300864E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.41426729E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.17953441E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 18 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 18, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0000000 -3.0000000 0.0000000 G(1)= 0.1250000 -0.1666667 0.1250000
R(2)= 4.0000000 3.0000000 0.0000000 G(2)= 0.1250000 0.1666667 0.1250000
R(3)= -8.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
Unit cell volume ucvol= 1.9200000E+02 bohr^3
Angles (23,13,12)= 1.24449902E+02 1.24449902E+02 7.37397953E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 20
ecut(hartree)= 3.000 => boxcut(ratio)= 2.30720
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.992392 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 43.000 43.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 18, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.3343666294611 -1.334E+00 9.036E-09 2.475E+00 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.45095789E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.20847401E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.00093262E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 18, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0000000, -3.0000000, 0.0000000, ]
- [ 4.0000000, 3.0000000, 0.0000000, ]
- [ -8.0000000, 0.0000000, 8.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 11.31371, ]
lattice_angles: [124.450, 124.450, 73.740, ] # degrees, (23, 13, 12)
lattice_volume: 1.9200000E+02
convergence: {deltae: -1.334E+00, res2: 2.475E+00, residm: 9.036E-09, diffor: 0.000E+00, }
etotal : -1.33436663E+00
entropy : 0.00000000E+00
fermie : -1.62599950E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.45095789E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.20847401E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.00093262E-04, ]
pressure_GPa: -1.7320E+01
xred :
- [ 6.0000E-01, 5.5511E-17, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.41763747
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.362E-10; max= 90.362E-10
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.27002530061600 -0.95251897546200 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t15o_DS18_EIG
Fermi (or HOMO) energy (hartree) = -0.16260 Average Vxc (hartree)= -0.26774
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16260
--- !EnergyTerms
iteration_state : {dtset: 18, }
comment : Components of total free energy in Hartree
kinetic : 9.39636931720092E-02
hartree : 7.28385874353009E-02
xc : -6.83443612374553E-01
Ewald energy : -8.98210366283613E-01
psp_core : -1.60826924504690E-02
local_psp : -2.00862017461543E-01
non_local_psp : 2.97429778501739E-01
total_energy : -1.33436662946113E+00
total_energy_eV : -3.63099625642412E+01
band_energy : -3.25199899307271E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.45095789E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.20847401E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.00093262E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7320E+01 GPa]
- sigma(1 1)= 1.60372691E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.41501602E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.17711482E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 19 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 19, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 9, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.0000000 3.0000000 4.0000000 G(1)= 0.0000000 0.1666667 0.1250000
R(2)= 2.0000000 -3.0000000 4.0000000 G(2)= 0.2500000 0.0000000 0.1250000
R(3)= 2.0000000 3.0000000 -4.0000000 G(3)= 0.2500000 0.1666667 0.0000000
Unit cell volume ucvol= 9.6000000E+01 bohr^3
Angles (23,13,12)= 1.36397181E+02 1.12290970E+02 8.40622275E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.39943
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.317952 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 17.000 17.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 19, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.4454778193346 -1.445E+00 5.975E-08 1.648E-01 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.28134862E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.53497127E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.06279039E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 19, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.0000000, 3.0000000, 4.0000000, ]
- [ 2.0000000, -3.0000000, 4.0000000, ]
- [ 2.0000000, 3.0000000, -4.0000000, ]
lattice_lengths: [ 5.38516, 5.38516, 5.38516, ]
lattice_angles: [136.397, 112.291, 84.062, ] # degrees, (23, 13, 12)
lattice_volume: 9.6000000E+01
convergence: {deltae: -1.445E+00, res2: 1.648E-01, residm: 5.975E-08, diffor: 0.000E+00, }
etotal : -1.44547782E+00
entropy : 0.00000000E+00
fermie : -5.54188722E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.28134862E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.53497127E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.06279039E-03, ]
pressure_GPa: -3.2524E+01
xred :
- [ 6.0000E-01, 0.0000E+00, -5.5511E-17, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.52235106
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 59.751E-09; max= 59.751E-09
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 -0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.63501265030800 0.95251897546200 1.27002530061600
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t15o_DS19_EIG
Fermi (or HOMO) energy (hartree) = -0.05542 Average Vxc (hartree)= -0.35204
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.05542
--- !EnergyTerms
iteration_state : {dtset: 19, }
comment : Components of total free energy in Hartree
kinetic : 4.40888622460193E-02
hartree : 5.05664733014593E-03
xc : -7.63710584689650E-01
Ewald energy : -1.23015896872650E+00
psp_core : -3.21653849009381E-02
local_psp : 1.70787700270393E-01
non_local_psp : 3.60623909135917E-01
total_energy : -1.44547781933461E+00
total_energy_eV : -3.93334518030298E+01
band_energy : -1.10837744397327E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.28134862E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.53497127E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.06279039E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.2524E+01 GPa]
- sigma(1 1)= -3.76985714E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.45814172E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.06893783E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 20 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 20, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.0000000 4.0000000 G(1)= -0.2500000 0.1666667 0.1250000
R(2)= 2.0000000 0.0000000 4.0000000 G(2)= 0.2500000 -0.1666667 0.1250000
R(3)= 2.0000000 3.0000000 0.0000000 G(3)= 0.2500000 0.1666667 -0.1250000
Unit cell volume ucvol= 4.8000000E+01 bohr^3
Angles (23,13,12)= 7.56366973E+01 6.00509181E+01 4.43123846E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 3.000 => boxcut(ratio)= 2.10528
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 13.000 13.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 20, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.4118279100517 -1.412E+00 8.208E-10 4.142E-01 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.04991553E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.31267946E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.27017940E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 20, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.0000000, 4.0000000, ]
- [ 2.0000000, 0.0000000, 4.0000000, ]
- [ 2.0000000, 3.0000000, 0.0000000, ]
lattice_lengths: [ 5.00000, 4.47214, 3.60555, ]
lattice_angles: [ 75.637, 60.051, 44.312, ] # degrees, (23, 13, 12)
lattice_volume: 4.8000000E+01
convergence: {deltae: -1.412E+00, res2: 4.142E-01, residm: 8.208E-10, diffor: 0.000E+00, }
etotal : -1.41182791E+00
entropy : 0.00000000E+00
fermie : 1.39142711E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.04991553E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.31267946E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.27017940E-04, ]
pressure_GPa: 1.8329E+02
xred :
- [ 6.0000E-01, 5.5511E-17, -5.5511E-17, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.17697082
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.079E-11; max= 82.079E-11
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 -0.000000000000
rms dE/dt= 2.1106E-26; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.95251897546200 1.27002530061600
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t15o_DS20_EIG
Fermi (or HOMO) energy (hartree) = 0.13914 Average Vxc (hartree)= -0.43704
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.13914
--- !EnergyTerms
iteration_state : {dtset: 20, }
comment : Components of total free energy in Hartree
kinetic : 1.25045216074536E-01
hartree : 1.87543516888719E-02
xc : -9.35346784804284E-01
Ewald energy : -1.56521744779333E+00
psp_core : -6.43307698018762E-02
local_psp : 2.99076018357549E-01
non_local_psp : 7.10191506226851E-01
total_energy : -1.41182791005168E+00
total_energy_eV : -3.84177912046778E+01
band_energy : 2.78285422400493E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.04991553E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.31267946E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.27017940E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.8329E+02 GPa]
- sigma(1 1)= -2.66257663E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.73988443E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.62119834E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 8, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0000000 0.0000000 0.0000000 G(1)= 0.2500000 -0.2500000 0.0000000
R(2)= 2.0000000 2.0000000 -4.0000000 G(2)= 0.0000000 0.2500000 -0.1250000
R(3)= 2.0000000 2.0000000 4.0000000 G(3)= 0.0000000 0.2500000 0.1250000
Unit cell volume ucvol= 6.4000000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 6.59051574E+01 6.59051574E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12687
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 15.000 15.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.4859081685446 -1.486E+00 1.955E-10 1.428E-01 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.86968016E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.86968016E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.17928567E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0000000, 0.0000000, 0.0000000, ]
- [ 2.0000000, 2.0000000, -4.0000000, ]
- [ 2.0000000, 2.0000000, 4.0000000, ]
lattice_lengths: [ 4.00000, 4.89898, 4.89898, ]
lattice_angles: [109.471, 65.905, 65.905, ] # degrees, (23, 13, 12)
lattice_volume: 6.4000000E+01
convergence: {deltae: -1.486E+00, res2: 1.428E-01, residm: 1.955E-10, diffor: 0.000E+00, }
etotal : -1.48590817E+00
entropy : 0.00000000E+00
fermie : 3.03751005E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.86968016E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.86968016E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.17928567E-03, ]
pressure_GPa: 2.5107E+01
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.81091814
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.549E-11; max= 19.549E-11
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.27002530061600 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t15o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.03038 Average Vxc (hartree)= -0.40018
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.03038
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 8.99341849105241E-02
hartree : 1.18151267713632E-02
xc : -8.56460372630015E-01
Ewald energy : -1.43359401357615E+00
psp_core : -4.82480773514071E-02
local_psp : 2.55448339290297E-01
non_local_psp : 4.95196644040825E-01
total_energy : -1.48590816854456E+00
total_energy_eV : -4.04336175549756E+01
band_energy : 6.07502009370118E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.86968016E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.86968016E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.17928567E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.5107E+01 GPa]
- sigma(1 1)= -5.50078803E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.50078803E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.46957764E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 28, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0000000 4.0000000 4.0000000 G(1)= 0.0000000 0.1250000 0.1250000
R(2)= 4.0000000 -4.0000000 4.0000000 G(2)= 0.1250000 0.0000000 0.1250000
R(3)= 4.0000000 4.0000000 -4.0000000 G(3)= 0.1250000 0.1250000 0.0000000
Unit cell volume ucvol= 2.5600000E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.701102 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 55.000 55.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.2999352111025 -1.300E+00 5.853E-10 6.709E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.74808765E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.74808765E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.74808765E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0000000, 4.0000000, 4.0000000, ]
- [ 4.0000000, -4.0000000, 4.0000000, ]
- [ 4.0000000, 4.0000000, -4.0000000, ]
lattice_lengths: [ 6.92820, 6.92820, 6.92820, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 2.5600000E+02
convergence: {deltae: -1.300E+00, res2: 6.709E-02, residm: 5.853E-10, diffor: 0.000E+00, }
etotal : -1.29993521E+00
entropy : 0.00000000E+00
fermie : -1.42422526E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.74808765E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.74808765E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.74808765E-04, ]
pressure_GPa: -2.5738E+01
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.25292519
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.526E-11; max= 58.526E-11
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -1.27002530061600 1.27002530061600 1.27002530061600
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t15o_DS22_EIG
Fermi (or HOMO) energy (hartree) = -0.14242 Average Vxc (hartree)= -0.25533
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.14242
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 1.81304405375795E-02
hartree : 7.28337662440917E-04
xc : -6.00500869839410E-01
Ewald energy : -9.09808362377261E-01
psp_core : -1.20620193378518E-02
local_psp : 1.80742777788660E-02
non_local_psp : 1.85502984473177E-01
total_energy : -1.29993521110246E+00
total_energy_eV : -3.53730360224392E+01
band_energy : -2.84845052049971E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.74808765E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.74808765E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.74808765E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5738E+01 GPa]
- sigma(1 1)= 2.57377581E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.57377581E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.57377581E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 14, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.0000000 4.0000000 G(1)= -0.1250000 0.1250000 0.1250000
R(2)= 4.0000000 0.0000000 4.0000000 G(2)= 0.1250000 -0.1250000 0.1250000
R(3)= 4.0000000 4.0000000 0.0000000 G(3)= 0.1250000 0.1250000 -0.1250000
Unit cell volume ucvol= 1.2800000E+02 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= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.28981
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 3.932421 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 27.000 27.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.4413924468154 -1.441E+00 2.569E-08 8.593E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51160243E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.51160243E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.51160243E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.0000000, 4.0000000, ]
- [ 4.0000000, 0.0000000, 4.0000000, ]
- [ 4.0000000, 4.0000000, 0.0000000, ]
lattice_lengths: [ 5.65685, 5.65685, 5.65685, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2800000E+02
convergence: {deltae: -1.441E+00, res2: 8.593E-02, residm: 2.569E-08, diffor: 0.000E+00, }
etotal : -1.44139245E+00
entropy : 0.00000000E+00
fermie : -9.73671516E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.51160243E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.51160243E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.51160243E-03, ]
pressure_GPa: -4.4473E+01
xred :
- [ 6.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36232827
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.688E-09; max= 25.688E-09
reduced coordinates (array xred) for 1 atoms
0.600000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 1.27002530061600 1.27002530061600
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t15o_DS23_EIG
Fermi (or HOMO) energy (hartree) = -0.09737 Average Vxc (hartree)= -0.32150
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.09737
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 2.98505242814052E-02
hartree : 3.19217532124871E-03
xc : -7.05153917085086E-01
Ewald energy : -1.14621551852845E+00
psp_core : -2.41240386757036E-02
local_psp : 1.41683926664005E-01
non_local_psp : 2.59374401207219E-01
total_energy : -1.44139244681536E+00
total_energy_eV : -3.92222831631975E+01
band_energy : -1.94734303128075E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51160243E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.51160243E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.51160243E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.4473E+01 GPa]
- sigma(1 1)= 4.44728713E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.44728713E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.44728713E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
acell2 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
acell3 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
acell4 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
acell5 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
acell6 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
acell7 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell8 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
acell9 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell10 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell11 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
acell12 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell13 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell14 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell15 9.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell16 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell17 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell18 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell19 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell20 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell21 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell22 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
acell23 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
amu 2.43050000E+01
ecut 3.00000000E+00 Hartree
etotal1 -1.1782710123E+00
etotal2 -1.1774697635E+00
etotal3 -1.1771501399E+00
etotal4 -1.1771501399E+00
etotal5 -1.2007784319E+00
etotal6 -1.2007784319E+00
etotal7 -1.2419531600E+00
etotal8 -1.2287884865E+00
etotal9 -1.2399158224E+00
etotal10 -1.2399158224E+00
etotal11 -1.2050363598E+00
etotal12 -1.1771466215E+00
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etotal20 -1.4118279101E+00
etotal21 -1.4859081685E+00
etotal22 -1.2999352111E+00
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fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart23 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
intxc 1
istwfk 2
jdtset 1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
21 22 23
kptopt 0
P mkmem 1
natom 1
nband 1
ndtset 23
ngfft1 12 15 15
ngfft2 12 15 15
ngfft3 12 15 16
ngfft4 12 15 16
ngfft5 12 12 16
ngfft6 12 12 16
ngfft7 12 12 12
ngfft8 12 12 16
ngfft9 12 12 12
ngfft10 12 12 12
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ngfft12 15 15 16
ngfft13 10 20 16
ngfft14 15 15 30
ngfft15 16 12 12
ngfft16 10 10 15
ngfft17 8 8 15
ngfft18 10 10 20
ngfft19 10 10 10
ngfft20 8 8 8
ngfft21 8 8 8
ngfft22 12 12 12
ngfft23 10 10 10
nkpt 1
nstep 1
nsym1 2
nsym2 4
nsym3 8
nsym4 8
nsym5 16
nsym6 16
nsym7 12
nsym8 24
nsym9 48
nsym10 48
nsym11 4
nsym12 4
nsym13 4
nsym14 4
nsym15 4
nsym16 8
nsym17 8
nsym18 8
nsym19 8
nsym20 8
nsym21 16
nsym22 48
nsym23 48
ntypat 1
occ 2.000000
optforces 1
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
6.1232339957E-17 8.7488663526E-02 9.9616551524E-01
rprim2 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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8.7155742748E-02 5.5895589888E-17 9.9619469809E-01
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim4 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
rprim5 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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rprim6 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
rprim7 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
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rprim8 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
rprim9 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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rprim10 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
rprim11 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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rprim12 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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rprim13 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
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rprim14 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
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1.0000000000E+00 1.6000000000E+01 9.0000000000E+00
rprim15 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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rprim16 4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
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rprim17 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
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rprim18 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
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rprim19 -2.0000000000E+00 3.0000000000E+00 4.0000000000E+00
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rprim20 0.0000000000E+00 3.0000000000E+00 4.0000000000E+00
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rprim21 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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rprim22 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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rprim23 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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spgroup1 2
spgroup2 10
spgroup3 47
spgroup4 47
spgroup5 123
spgroup6 123
spgroup7 166
spgroup8 191
spgroup9 221
spgroup10 221
spgroup11 12
spgroup12 12
spgroup13 12
spgroup14 12
spgroup15 12
spgroup16 65
spgroup17 65
spgroup18 65
spgroup19 71
spgroup20 69
spgroup21 139
spgroup22 229
spgroup23 225
strten1 3.8337562708E-04 3.3941930789E-04 2.4319775798E-04
2.3950156854E-06 -1.4906946329E-06 1.8727004970E-06
strten2 3.8187286388E-04 3.3487052814E-04 2.4532996065E-04
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strten3 3.8029783847E-04 3.3462134750E-04 2.3794631898E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 3.8029783847E-04 3.3462134750E-04 2.3794631898E-04
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strten5 4.4116986662E-04 4.4116986662E-04 2.5405651680E-04
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strten6 4.4116986662E-04 4.4116986662E-04 2.5405651680E-04
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strten7 5.8114730943E-04 5.8114730943E-04 5.8215924875E-04
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strten8 5.5799253187E-04 5.5799253187E-04 2.6781407183E-04
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strten9 5.7121354912E-04 5.7121354912E-04 5.7121354912E-04
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strten10 5.7121354912E-04 5.7121354912E-04 5.7121354912E-04
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strten11 4.6168770817E-04 4.6183180556E-04 3.0945515182E-04
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strten12 3.8647064065E-04 3.3469473932E-04 2.4266732782E-04
0.0000000000E+00 -5.1639697782E-07 0.0000000000E+00
strten13 7.2752841223E-04 6.3848631265E-04 1.2705929336E-04
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strten14 7.2749377454E-04 6.3848162870E-04 1.2591286091E-04
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strten15 3.1952736538E-04 4.5734479947E-04 4.5636106100E-04
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strten16 5.4482978488E-04 8.2054149739E-04 4.0108095299E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten17 5.4485165335E-04 8.2059291216E-04 4.0091566611E-04
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strten18 5.4509578930E-04 8.2084740057E-04 4.0009326201E-04
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strten19 -1.2813486151E-03 2.5349712743E-03 2.0627903895E-03
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strten20 -9.0499155343E-03 -9.3126794642E-03 -3.2701793987E-04
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strten21 -1.8696801640E-03 -1.8696801640E-03 1.1792856703E-03
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strten22 8.7480876453E-04 8.7480876453E-04 8.7480876453E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten23 1.5116024252E-03 1.5116024252E-03 1.5116024252E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1
symafm2 1 1 1 1
symafm3 1 1 1 1 1 1 1 1
symafm4 1 1 1 1 1 1 1 1
symafm5 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm6 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm7 1 1 1 1 1 1 1 1 1 1
1 1
symafm8 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm9 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm10 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm11 1 1 1 1
symafm12 1 1 1 1
symafm13 1 1 1 1
symafm14 1 1 1 1
symafm15 1 1 1 1
symafm16 1 1 1 1 1 1 1 1
symafm17 1 1 1 1 1 1 1 1
symafm18 1 1 1 1 1 1 1 1
symafm19 1 1 1 1 1 1 1 1
symafm20 1 1 1 1 1 1 1 1
symafm21 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm22 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm23 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
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symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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typat 1
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xangst2 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst3 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst4 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst5 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst6 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst7 1.7338165166E+00 1.0006170800E-33 1.3905334752E+00
xangst8 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst9 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst10 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst11 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst12 2.2225442761E+00 0.0000000000E+00 0.0000000000E+00
xangst13 1.1112721380E+00 1.2700253006E+00 0.0000000000E+00
xangst14 1.1112721380E+00 1.2700253006E+00 0.0000000000E+00
xangst15 2.8575569264E+00 0.0000000000E+00 0.0000000000E+00
xangst16 1.2700253006E+00 9.5251897546E-01 0.0000000000E+00
xangst17 1.2700253006E+00 -9.5251897546E-01 0.0000000000E+00
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xcart2 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart3 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart4 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart5 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart6 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart7 3.2764383811E+00 1.8908922451E-33 2.6277274468E+00
xcart8 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart9 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart10 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart11 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart12 4.2000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart13 2.1000000000E+00 2.4000000000E+00 0.0000000000E+00
xcart14 2.1000000000E+00 2.4000000000E+00 0.0000000000E+00
xcart15 5.4000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart16 2.4000000000E+00 1.8000000000E+00 0.0000000000E+00
xcart17 2.4000000000E+00 -1.8000000000E+00 0.0000000000E+00
xcart18 2.4000000000E+00 -1.8000000000E+00 0.0000000000E+00
xcart19 -1.2000000000E+00 1.8000000000E+00 2.4000000000E+00
xcart20 0.0000000000E+00 1.8000000000E+00 2.4000000000E+00
xcart21 2.4000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart22 -2.4000000000E+00 2.4000000000E+00 2.4000000000E+00
xcart23 0.0000000000E+00 2.4000000000E+00 2.4000000000E+00
xred 6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 12.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] 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
-
- [3] 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
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 6.0 wall= 16.4
================================================================================
Calculation completed.
.Delivered 23 WARNINGs and 44 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.0 wall= 16.4
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