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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t53/t53.abi
- output file -> t53.abo
- root for input files -> t53i
- root for output files -> t53o
DATASET 1 : space group P1 (# 1); 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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 65 nfft = 2700 nkpt = 1
================================================================================
P This job should need less than 1.574 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.023 Mbytes.
================================================================================
DATASET 2 : space group Pm (# 6); 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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2700 nkpt = 1
================================================================================
P This job should need less than 1.635 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.023 Mbytes.
================================================================================
DATASET 3 : space group Pm m 2 (# 25); 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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 65 nfft = 2880 nkpt = 1
================================================================================
P This job should need less than 1.691 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.024 Mbytes.
================================================================================
DATASET 4 : space group Pm m 2 (# 25); 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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 65 nfft = 2880 nkpt = 1
================================================================================
P This job should need less than 1.691 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.024 Mbytes.
================================================================================
DATASET 5 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 62 nfft = 2304 nkpt = 1
================================================================================
P This job should need less than 1.520 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
================================================================================
DATASET 6 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 62 nfft = 2304 nkpt = 1
================================================================================
P This job should need less than 1.520 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
================================================================================
DATASET 7 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.341 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 8 : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 49 nfft = 2304 nkpt = 1
================================================================================
P This job should need less than 1.517 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
================================================================================
DATASET 9 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.342 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 10 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 41 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.342 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 52 nfft = 2304 nkpt = 1
================================================================================
P This job should need less than 1.465 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
================================================================================
DATASET 12 : space group Cm (# 8); 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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 64 nfft = 3600 nkpt = 1
================================================================================
P This job should need less than 1.903 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.029 Mbytes.
================================================================================
DATASET 13 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 30 nfft = 3600 nkpt = 1
================================================================================
P This job should need less than 1.814 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 14 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 30 nfft = 6750 nkpt = 1
================================================================================
P This job should need less than 2.705 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.053 Mbytes.
================================================================================
DATASET 15 : space group Cm (# 8); 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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 52 nfft = 2304 nkpt = 1
================================================================================
P This job should need less than 1.516 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
================================================================================
DATASET 16 : space group Pm (# 6); Bravais mP (primitive monocl.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 22 nfft = 1500 nkpt = 1
================================================================================
P This job should need less than 1.276 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.013 Mbytes.
================================================================================
DATASET 17 : space group Pm (# 6); Bravais mP (primitive monocl.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 22 nfft = 960 nkpt = 1
================================================================================
P This job should need less than 1.126 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.009 Mbytes.
================================================================================
DATASET 18 : space group Pm (# 6); Bravais mP (primitive monocl.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 22 nfft = 2000 nkpt = 1
================================================================================
P This job should need less than 1.420 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.017 Mbytes.
================================================================================
DATASET 19 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 9 nfft = 1000 nkpt = 1
================================================================================
P This job should need less than 1.110 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 Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 7 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 0.997 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 Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 8 nfft = 512 nkpt = 1
================================================================================
P This job should need less than 0.997 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 R3 m (#160); Bravais hR (rhombohedral)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 28 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.339 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 23 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
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 = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 14 nfft = 1000 nkpt = 1
================================================================================
P This job should need less than 1.134 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 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 2.80855000E+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 2
nband 3
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 15 15 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 1
nsym2 2
nsym3 4
nsym4 4
nsym5 4
nsym6 4
nsym7 2
nsym8 4
nsym9 8
nsym10 8
nsym11 1
nsym12 2
nsym13 1
nsym14 1
nsym15 2
nsym16 2
nsym17 2
nsym18 2
nsym19 1
nsym20 2
nsym21 4
nsym22 6
nsym23 4
ntypat 2
occ 2.000000 2.000000 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
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
1.7364817767E-01 1.8950373248E-01 9.6640294172E-01
rprim12 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5000000000E+00 8.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
rprim13 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
rprim14 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
1.0000000000E+00 1.6000000000E+01 9.0000000000E+00
rprim15 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7364817767E-01 9.8480775301E-01 0.0000000000E+00
1.7364817767E-01 -1.1911911944E-01 9.7757707920E-01
rprim16 4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
0.0000000000E+00 6.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
rprim17 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
rprim18 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
-8.0000000000E+00 0.0000000000E+00 8.0000000000E+00
rprim19 -2.0000000000E+00 3.0000000000E+00 4.0000000000E+00
2.0000000000E+00 -3.0000000000E+00 4.0000000000E+00
2.0000000000E+00 3.0000000000E+00 -4.0000000000E+00
rprim20 0.0000000000E+00 3.0000000000E+00 4.0000000000E+00
2.0000000000E+00 0.0000000000E+00 4.0000000000E+00
2.0000000000E+00 3.0000000000E+00 0.0000000000E+00
rprim21 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0000000000E+00 2.0000000000E+00 -4.0000000000E+00
2.0000000000E+00 2.0000000000E+00 4.0000000000E+00
rprim22 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
rprim23 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup1 1
spgroup2 6
spgroup3 25
spgroup4 25
spgroup5 25
spgroup6 25
spgroup7 8
spgroup8 38
spgroup9 99
spgroup10 99
spgroup11 1
spgroup12 8
spgroup13 1
spgroup14 1
spgroup15 8
spgroup16 6
spgroup17 6
spgroup18 6
spgroup19 1
spgroup20 8
spgroup21 44
spgroup22 160
spgroup23 44
symafm1 1
symafm2 1 1
symafm3 1 1 1 1
symafm4 1 1 1 1
symafm5 1 1 1 1
symafm6 1 1 1 1
symafm7 1 1
symafm8 1 1 1 1
symafm9 1 1 1 1 1 1 1 1
symafm10 1 1 1 1 1 1 1 1
symafm11 1
symafm12 1 1
symafm13 1
symafm14 1
symafm15 1 1
symafm16 1 1
symafm17 1 1
symafm18 1 1
symafm19 1
symafm20 1 1
symafm21 1 1 1 1
symafm22 1 1 1 1 1 1
symafm23 1 1 1 1
symrel1 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
symrel3 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
symrel4 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
symrel5 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
symrel6 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
symrel7 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
symrel8 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 1 0 0 -1 -1 0 0 0 1
symrel9 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
symrel10 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
symrel11 1 0 0 0 1 0 0 0 1
symrel12 1 0 0 0 1 0 0 0 1 1 0 0 1 -1 0 0 0 1
symrel13 1 0 0 0 1 0 0 0 1
symrel14 1 0 0 0 1 0 0 0 1
symrel15 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
symrel16 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
symrel17 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
symrel18 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 -2 -2 -1
symrel19 1 0 0 0 1 0 0 0 1
symrel20 1 0 0 0 1 0 0 0 1 1 0 0 1 0 -1 1 -1 0
symrel21 1 0 0 0 1 0 0 0 1 1 0 0 1 0 -1 1 -1 0
1 0 0 0 0 1 0 1 0 1 0 0 1 -1 0 1 0 -1
symrel22 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 -1 -1 -1
1 0 0 -1 -1 -1 0 1 0 1 0 0 -1 -1 -1 0 0 1
1 0 0 0 0 1 -1 -1 -1 1 0 0 0 0 1 0 1 0
symrel23 1 0 0 0 1 0 0 0 1 1 0 0 1 0 -1 1 -1 0
1 0 0 1 -1 0 1 0 -1 1 0 0 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons10 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons11 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons13 0.0000000 0.0000000 0.0000000
tnons14 0.0000000 0.0000000 0.0000000
tnons15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons16 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons17 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons19 0.0000000 0.0000000 0.0000000
tnons20 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldff 1.00000000E-08
typat 1 2
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.8896941944E-01 -1.6203921610E-34 2.3175557921E-01
xangst8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.8521202301E-01 2.1167088344E-01 0.0000000000E+00
xangst14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.8521202301E-01 2.1167088344E-01 0.0000000000E+00
xangst15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
xangst16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1167088344E-01 1.5875316258E-01 0.0000000000E+00
xangst17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1167088344E-01 -1.5875316258E-01 0.0000000000E+00
xangst18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1167088344E-01 -1.5875316258E-01 0.0000000000E+00
xangst19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.0583544172E-01 1.5875316258E-01 2.1167088344E-01
xangst20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.5875316258E-01 2.1167088344E-01
xangst21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1167088344E-01 0.0000000000E+00 0.0000000000E+00
xangst22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.1167088344E-01 2.1167088344E-01 2.1167088344E-01
xangst23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.1167088344E-01 2.1167088344E-01
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4607306352E-01 -3.0620974122E-34 4.3795457447E-01
xcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5000000000E-01 4.0000000000E-01 0.0000000000E+00
xcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5000000000E-01 4.0000000000E-01 0.0000000000E+00
xcart15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0000000000E-01 3.0000000000E-01 0.0000000000E+00
xcart17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0000000000E-01 -3.0000000000E-01 0.0000000000E+00
xcart18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0000000000E-01 -3.0000000000E-01 0.0000000000E+00
xcart19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.0000000000E-01 3.0000000000E-01 4.0000000000E-01
xcart20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.0000000000E-01 4.0000000000E-01
xcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-4.0000000000E-01 4.0000000000E-01 4.0000000000E-01
xcart23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 4.0000000000E-01 4.0000000000E-01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 12.00000 14.00000
================================================================================
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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 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 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
-6.60411923E-01 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 2.9271515946342 2.927E+00 4.552E-04 1.224E+01 1.623E+01 1.623E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.24550546E-02 sigma(3 2)= 2.15975399E-05
sigma(2 2)= -6.06227727E-04 sigma(3 1)= -4.08224706E-05
sigma(3 3)= -6.61503432E-04 sigma(2 1)= 1.42809531E-05
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.623E+01 exceeds toldff= 1.000E-08
--- !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: 2.927E+00, res2: 1.224E+01, residm: 4.552E-04, diffor: 1.623E+01, }
etotal : 2.92715159E+00
entropy : 0.00000000E+00
fermie : -1.16021696E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.24550546E-02, 1.42809531E-05, -4.08224706E-05, ]
- [ 1.42809531E-05, -6.06227727E-04, 2.15975399E-05, ]
- [ -4.08224706E-05, 2.15975399E-05, -6.61503432E-04, ]
pressure_GPa: 2.3265E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.62346186E+01, -1.55858424E-02, -1.76828662E-02, ]
- [ 1.62346186E+01, 1.55858424E-02, 1.76828662E-02, ]
force_length_stats: {min: 1.62346357E+01, max: 1.62346357E+01, mean: 1.62346357E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.99720038
2 2.00000 2.35651833
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.156E-05; max= 45.522E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 6.5929E+01; max dE/dt= 1.1362E+02; dE/dt below (all hartree)
1 113.622500357541 -11.220161845551 0.104079263231
2 -113.662159501944 11.170457440976 -0.237536366056
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.23461856139180 -0.01558584237080 -0.01768286623361
2 16.23461856139180 0.01558584237080 0.01768286623361
frms,max,avg= 9.3730713E+00 1.6234619E+01 2.833E-03 3.366E-03 7.147E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -834.81758156555190 -0.80145617129514 -0.90928946488424
2 834.81758156555190 0.80145617129514 0.90928946488424
frms,max,avg= 4.8198266E+02 8.3481758E+02 1.457E-01 1.731E-01 3.675E-01 e/A
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
= 3.704240460130 4.233417668720 4.762594877310 angstroms
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.11602 Average Vxc (hartree)= -0.21556
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.33212 -0.13288 -0.11602
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.63469769269806E+00
hartree : 1.60923383380549E+00
xc : -2.77187317554260E+00
Ewald energy : 5.11999765864283E+00
psp_core : -1.32040949757826E-03
local_psp : -6.28751258370552E+00
non_local_psp : 2.62392857823350E+00
total_energy : 2.92715159463420E+00
total_energy_eV : 7.96518456580023E+01
band_energy : -1.16203942511774E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.24550546E-02 sigma(3 2)= 2.15975399E-05
sigma(2 2)= -6.06227727E-04 sigma(3 1)= -4.08224706E-05
sigma(3 3)= -6.61503432E-04 sigma(2 1)= 1.42809531E-05
-Cartesian components of stress tensor (GPa) [Pressure= 2.3265E+02 GPa]
- sigma(1 1)= -6.60650403E+02 sigma(3 2)= 6.35421456E-01
- sigma(2 2)= -1.78358325E+01 sigma(3 1)= -1.20103835E+00
- sigma(3 3)= -1.94620996E+01 sigma(2 1)= 4.20160076E-01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 2.9268866120206 2.927E+00 2.671E-04 1.168E+01 1.623E+01 1.623E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.23306500E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.53166068E-04 sigma(3 1)= -3.90108014E-05
sigma(3 3)= -6.07017159E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.623E+01 exceeds toldff= 1.000E-08
--- !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: 2.927E+00, res2: 1.168E+01, residm: 2.671E-04, diffor: 1.623E+01, }
etotal : 2.92688661E+00
entropy : 0.00000000E+00
fermie : -1.17206831E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.23306500E-02, 0.00000000E+00, -3.90108014E-05, ]
- [ 0.00000000E+00, -5.53166068E-04, 0.00000000E+00, ]
- [ -3.90108014E-05, 0.00000000E+00, -6.07017159E-04, ]
pressure_GPa: 2.3037E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.62339498E+01, 9.94042733E-16, -1.78454148E-03, ]
- [ 1.62339498E+01, -9.94042733E-16, 1.78454148E-03, ]
force_length_stats: {min: 1.62339499E+01, max: 1.62339499E+01, mean: 1.62339499E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92103765
2 2.00000 2.34017260
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.235E-05; max= 26.714E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 6.6020E+01; max dE/dt= 1.1362E+02; dE/dt below (all hartree)
1 113.616976413218 0.000000000000 12.743233927178
2 -113.658320779833 0.000000000000 -12.756640731578
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.23394979950363 0.00000000000000 -0.00178454147934
2 16.23394979950363 -0.00000000000000 0.00178454147934
frms,max,avg= 9.3726753E+00 1.6233950E+01 2.953E-03 0.000E+00 4.893E-04 h/b
cartesian forces (eV/Angstrom) at end:
1 -834.78319244947795 0.00000000000005 -0.09176480471979
2 834.78319244947795 -0.00000000000005 0.09176480471979
frms,max,avg= 4.8196230E+02 8.3478319E+02 1.519E-01 0.000E+00 2.516E-02 e/A
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
= 3.704240460130 4.233417668720 4.762594877310 angstroms
prteigrs : about to open file t53o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.11721 Average Vxc (hartree)= -0.21542
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.33114 -0.13274 -0.11721
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.60796382080618E+00
hartree : 1.59563106477226E+00
xc : -2.76428540310834E+00
Ewald energy : 5.13055601981031E+00
psp_core : -1.31534640748354E-03
local_psp : -6.24605504725536E+00
non_local_psp : 2.60439150340302E+00
total_energy : 2.92688661202058E+00
total_energy_eV : 7.96446351143869E+01
band_energy : -1.16216202769648E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.23306500E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.53166068E-04 sigma(3 1)= -3.90108014E-05
sigma(3 3)= -6.07017159E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.3037E+02 GPa]
- sigma(1 1)= -6.56990295E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.62747049E+01 sigma(3 1)= -1.14773721E+00
- sigma(3 3)= -1.78590584E+01 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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 2.9241726812545 2.924E+00 1.036E-03 1.261E+01 1.623E+01 1.623E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.22819436E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.42288540E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.96265172E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.623E+01 exceeds toldff= 1.000E-08
--- !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: 2.924E+00, res2: 1.261E+01, residm: 1.036E-03, diffor: 1.623E+01, }
etotal : 2.92417268E+00
entropy : 0.00000000E+00
fermie : -1.16593567E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.22819436E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -5.42288540E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.96265172E-04, ]
pressure_GPa: 2.2968E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.62323594E+01, -0.00000000E+00, -0.00000000E+00, ]
- [ 1.62323594E+01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.62323594E+01, max: 1.62323594E+01, mean: 1.62323594E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.94867044
2 2.00000 2.34419557
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.348E-05; max= 10.364E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 6.5602E+01; max dE/dt= 1.1362E+02; dE/dt below (all hartree)
1 113.617429223557 0.000000000000 0.000000000000
2 -113.635602186334 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.23235938642084 -0.00000000000000 -0.00000000000000
2 16.23235938642084 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.3717571E+00 1.6232359E+01 1.298E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -834.70141012743272 -0.00000000000000 -0.00000000000000
2 834.70141012743272 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.8191508E+02 8.3470141E+02 6.675E-02 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 t53o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.11659 Average Vxc (hartree)= -0.21643
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.33321 -0.13547 -0.11659
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.62213927340064E+00
hartree : 1.59845801705013E+00
xc : -2.76312635563158E+00
Ewald energy : 5.14244785135025E+00
psp_core : -1.31034111728913E-03
local_psp : -6.28313050430349E+00
non_local_psp : 2.60869474050583E+00
total_energy : 2.92417268125449E+00
total_energy_eV : 7.95707853025415E+01
band_energy : -1.17053761555606E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.22819436E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.42288540E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.96265172E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.2968E+02 GPa]
- sigma(1 1)= -6.55557304E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.59546770E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.75427241E+01 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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 2.9241726812545 2.924E+00 1.036E-03 1.261E+01 1.623E+01 1.623E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.22819436E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.42288540E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.96265172E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.623E+01 exceeds toldff= 1.000E-08
--- !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: 2.924E+00, res2: 1.261E+01, residm: 1.036E-03, diffor: 1.623E+01, }
etotal : 2.92417268E+00
entropy : 0.00000000E+00
fermie : -1.16593567E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.22819436E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -5.42288540E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.96265172E-04, ]
pressure_GPa: 2.2968E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.62323594E+01, 9.93945348E-16, 9.93945348E-16, ]
- [ 1.62323594E+01, -9.93945348E-16, -9.93945348E-16, ]
force_length_stats: {min: 1.62323594E+01, max: 1.62323594E+01, mean: 1.62323594E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.94867044
2 2.00000 2.34419557
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.348E-05; max= 10.364E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 6.5602E+01; max dE/dt= 1.1362E+02; dE/dt below (all hartree)
1 113.617429223557 0.000000000000 0.000000000000
2 -113.635602186334 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.23235938642084 0.00000000000000 0.00000000000000
2 16.23235938642084 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.3717571E+00 1.6232359E+01 1.298E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -834.70141012743272 0.00000000000005 0.00000000000005
2 834.70141012743272 -0.00000000000005 -0.00000000000005
frms,max,avg= 4.8191508E+02 8.3470141E+02 6.675E-02 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 t53o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.11659 Average Vxc (hartree)= -0.21643
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.33321 -0.13547 -0.11659
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.62213927340064E+00
hartree : 1.59845801705013E+00
xc : -2.76312635563158E+00
Ewald energy : 5.14244785135025E+00
psp_core : -1.31034111728913E-03
local_psp : -6.28313050430349E+00
non_local_psp : 2.60869474050583E+00
total_energy : 2.92417268125450E+00
total_energy_eV : 7.95707853025415E+01
band_energy : -1.17053761555606E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.22819436E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.42288540E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.96265172E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.2968E+02 GPa]
- sigma(1 1)= -6.55557304E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.59546770E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.75427241E+01 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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 62, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 2.9520240951530 2.952E+00 1.651E-03 1.158E+01 1.620E+01 1.620E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56833181E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.65374412E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.59720367E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.620E+01 exceeds toldff= 1.000E-08
--- !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: 2.952E+00, res2: 1.158E+01, residm: 1.651E-03, diffor: 1.620E+01, }
etotal : 2.95202410E+00
entropy : 0.00000000E+00
fermie : -5.26949326E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.56833181E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -6.65374412E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.59720367E-04, ]
pressure_GPa: 2.6683E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.62036989E+01, -0.00000000E+00, -0.00000000E+00, ]
- [ 1.62036989E+01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.62036989E+01, max: 1.62036989E+01, mean: 1.62036989E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.04842901
2 2.00000 2.39777099
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 73.152E-05; max= 16.515E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 6.5486E+01; max dE/dt= 1.1341E+02; dE/dt below (all hartree)
1 113.414908992576 0.000000000000 0.000000000000
2 -113.436876254070 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.20369894618894 -0.00000000000000 -0.00000000000000
2 16.20369894618894 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.3552099E+00 1.6203699E+01 1.569E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -833.22763115871089 -0.00000000000000 -0.00000000000000
2 833.22763115871089 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.8106420E+02 8.3322763E+02 8.069E-02 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 t53o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.05269 Average Vxc (hartree)= -0.23115
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31932 -0.10967 -0.05269
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.73553775364591E+00
hartree : 1.52101815923637E+00
xc : -2.78011197857139E+00
Ewald energy : 4.89384494374255E+00
psp_core : -1.49753270547329E-03
local_psp : -6.08469094980139E+00
non_local_psp : 2.66792369960641E+00
total_energy : 2.95202409515299E+00
total_energy_eV : 8.03286608171771E+01
band_energy : -9.63370586292343E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56833181E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.65374412E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.59720367E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.6683E+02 GPa]
- sigma(1 1)= -7.55629180E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.95759878E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.52938422E+01 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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 62, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 2.9520240951530 2.952E+00 1.651E-03 1.158E+01 1.620E+01 1.620E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56833181E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.65374412E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.59720367E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.620E+01 exceeds toldff= 1.000E-08
--- !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: 2.952E+00, res2: 1.158E+01, residm: 1.651E-03, diffor: 1.620E+01, }
etotal : 2.95202410E+00
entropy : 0.00000000E+00
fermie : -5.26949326E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.56833181E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -6.65374412E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.59720367E-04, ]
pressure_GPa: 2.6683E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.62036989E+01, 9.92190402E-16, 9.92190402E-16, ]
- [ 1.62036989E+01, -9.92190402E-16, -9.92190402E-16, ]
force_length_stats: {min: 1.62036989E+01, max: 1.62036989E+01, mean: 1.62036989E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.04842901
2 2.00000 2.39777099
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 73.152E-05; max= 16.515E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 6.5486E+01; max dE/dt= 1.1341E+02; dE/dt below (all hartree)
1 113.414908992576 0.000000000000 0.000000000000
2 -113.436876254070 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.20369894618894 0.00000000000000 0.00000000000000
2 16.20369894618894 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.3552099E+00 1.6203699E+01 1.569E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -833.22763115871089 0.00000000000005 0.00000000000005
2 833.22763115871089 -0.00000000000005 -0.00000000000005
frms,max,avg= 4.8106420E+02 8.3322763E+02 8.069E-02 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 t53o_DS6_EIG
Fermi (or HOMO) energy (hartree) = -0.05269 Average Vxc (hartree)= -0.23115
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31932 -0.10967 -0.05269
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.73553775364591E+00
hartree : 1.52101815923637E+00
xc : -2.78011197857138E+00
Ewald energy : 4.89384494374255E+00
psp_core : -1.49753270547329E-03
local_psp : -6.08469094980139E+00
non_local_psp : 2.66792369960641E+00
total_energy : 2.95202409515298E+00
total_energy_eV : 8.03286608171770E+01
band_energy : -9.63370586292343E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56833181E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.65374412E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.59720367E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.6683E+02 GPa]
- sigma(1 1)= -7.55629180E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.95759878E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.52938422E+01 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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 3.0336606879703 3.034E+00 1.744E-03 1.171E+01 1.267E+01 1.267E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.08134356E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.49130296E-03 sigma(3 1)= -1.56591170E-02
sigma(3 3)= -1.38010834E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.267E+01 exceeds toldff= 1.000E-08
--- !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: 3.034E+00, res2: 1.171E+01, residm: 1.744E-03, diffor: 1.267E+01, }
etotal : 3.03366069E+00
entropy : 0.00000000E+00
fermie : 1.94104606E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.08134356E-02, 0.00000000E+00, -1.56591170E-02, ]
- [ 0.00000000E+00, -1.49130296E-03, 0.00000000E+00, ]
- [ -1.56591170E-02, 0.00000000E+00, -1.38010834E-02, ]
pressure_GPa: 3.5409E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 8.4131E-19, 8.4131E-19, Si]
cartesian_forces: # hartree/bohr
- [ -1.26714690E+01, -2.38798525E-16, -1.01448022E+01, ]
- [ 1.26714690E+01, 2.38798525E-16, 1.01448022E+01, ]
force_length_stats: {min: 1.62321637E+01, max: 1.62321637E+01, mean: 1.62321637E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.05072643
2 2.00000 2.46619550
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 86.082E-05; max= 17.444E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 6.6091E+01; max dE/dt= 1.1359E+02; dE/dt below (all hartree)
1 113.587197424159 9.830069960648 9.830069960648
2 -113.663010641610 -9.833701620300 -9.833701620300
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.28896941943986 -0.00000000000000 0.23175557920627
cartesian forces (hartree/bohr) at end:
1 -12.67146897563515 -0.00000000000000 -10.14480217693053
2 12.67146897563515 0.00000000000000 10.14480217693053
frms,max,avg= 9.3716441E+00 1.2671469E+01 4.406E-03 0.000E+00 3.162E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -651.59307840342410 -0.00000000000001 -521.66665861473928
2 651.59307840342410 0.00000000000001 521.66665861473928
frms,max,avg= 4.8190927E+02 6.5159308E+02 2.266E-01 0.000E+00 1.626E-01 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t53o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.01941 Average Vxc (hartree)= -0.26822
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25213 0.01239 0.01941
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 2.84685933927505E+00
hartree : 1.14916103543649E+00
xc : -2.81766754065588E+00
Ewald energy : 4.12212471523724E+00
psp_core : -1.94640155718759E-03
local_psp : -4.96704538608922E+00
non_local_psp : 2.70217492632382E+00
total_energy : 3.03366068797032E+00
total_energy_eV : 8.25501054813520E+01
band_energy : -4.40659243220993E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.08134356E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.49130296E-03 sigma(3 1)= -1.56591170E-02
sigma(3 3)= -1.38010834E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.5409E+02 GPa]
- sigma(1 1)= -6.12352314E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.38756405E+01 sigma(3 1)= -4.60707050E+02
- sigma(3 3)= -4.06041823E+02 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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 49, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 2.9733251484644 2.973E+00 1.543E-03 1.279E+01 1.625E+01 1.625E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.99093945E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.00771348E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.12696832E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.625E+01 exceeds toldff= 1.000E-08
--- !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: 2.973E+00, res2: 1.279E+01, residm: 1.543E-03, diffor: 1.625E+01, }
etotal : 2.97332515E+00
entropy : 0.00000000E+00
fermie : -1.16095549E-03
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.99093945E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.00771348E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.12696832E-03, ]
pressure_GPa: 3.0732E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.62476042E+01, 2.75303290E-15, 9.94878823E-16, ]
- [ 1.62476042E+01, -2.75303290E-15, -9.94878823E-16, ]
force_length_stats: {min: 1.62476042E+01, max: 1.62476042E+01, mean: 1.62476042E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.95580966
2 2.00000 2.34857592
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 66.994E-05; max= 15.431E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 7.3415E+01; max dE/dt= 1.1365E+02; dE/dt below (all hartree)
1 113.645957562535 -56.822978781267 0.000000000000
2 -113.820500946095 56.910250473048 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.24760417918787 0.00000000000000 0.00000000000000
2 16.24760417918787 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.3805586E+00 1.6247604E+01 1.247E-02 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -835.48532882445159 0.00000000000014 0.00000000000005
2 835.48532882445159 -0.00000000000014 -0.00000000000005
frms,max,avg= 4.8236768E+02 8.3548533E+02 6.411E-01 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 t53o_DS8_EIG
Fermi (or HOMO) energy (hartree) = -0.00116 Average Vxc (hartree)= -0.24815
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29603 -0.07566 -0.00116
--- !EnergyTerms
iteration_state : {dtset: 8, }
comment : Components of total free energy in Hartree
kinetic : 2.76446744608772E+00
hartree : 1.45314380278514E+00
xc : -2.80668106640196E+00
Ewald energy : 4.62604603977392E+00
psp_core : -1.72920182125055E-03
local_psp : -5.67314049161978E+00
non_local_psp : 2.61121861966060E+00
total_energy : 2.97332514846439E+00
total_energy_eV : 8.09082919554561E+01
band_energy : -7.45712529355578E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.99093945E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.00771348E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.12696832E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.0732E+02 GPa]
- sigma(1 1)= -8.79964619E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.84899708E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.31565470E+01 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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 3.0279214009519 3.028E+00 1.470E-03 1.152E+01 1.623E+01 1.623E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.29822705E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.31092187E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.31092187E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.623E+01 exceeds toldff= 1.000E-08
--- !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: 3.028E+00, res2: 1.152E+01, residm: 1.470E-03, diffor: 1.623E+01, }
etotal : 3.02792140E+00
entropy : 0.00000000E+00
fermie : 1.16579142E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.29822705E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.31092187E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.31092187E-03, ]
pressure_GPa: 3.4917E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.62298237E+01, -0.00000000E+00, -0.00000000E+00, ]
- [ 1.62298237E+01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.62298237E+01, max: 1.62298237E+01, mean: 1.62298237E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.06030340
2 2.00000 2.45632623
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.550E-05; max= 14.701E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 6.5592E+01; max dE/dt= 1.1358E+02; dE/dt below (all hartree)
1 113.575704320783 0.000000000000 0.000000000000
2 -113.641827791588 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.22982372231221 -0.00000000000000 -0.00000000000000
2 16.22982372231221 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.3702931E+00 1.6229824E+01 4.723E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -834.57102104740466 -0.00000000000000 -0.00000000000000
2 834.57102104740466 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.8183980E+02 8.3457102E+02 2.429E-01 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 t53o_DS9_EIG
Fermi (or HOMO) energy (hartree) = 0.01166 Average Vxc (hartree)= -0.26702
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25483 0.01062 0.01166
--- !EnergyTerms
iteration_state : {dtset: 9, }
comment : Components of total free energy in Hartree
kinetic : 2.83084556643455E+00
hartree : 1.15770962333316E+00
xc : -2.81270040715446E+00
Ewald energy : 4.15695548672786E+00
psp_core : -1.92539919275138E-03
local_psp : -5.00036298766878E+00
non_local_psp : 2.69739951847230E+00
total_energy : 3.02792140095188E+00
total_energy_eV : 8.23939315392106E+01
band_energy : -4.65096976882102E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.29822705E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.31092187E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.31092187E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.4917E+02 GPa]
- sigma(1 1)= -9.70371736E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.85686466E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.85686466E+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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 3.0279214009519 3.028E+00 1.470E-03 1.152E+01 1.623E+01 1.623E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.29822705E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.31092187E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.31092187E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.623E+01 exceeds toldff= 1.000E-08
--- !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: 3.028E+00, res2: 1.152E+01, residm: 1.470E-03, diffor: 1.623E+01, }
etotal : 3.02792140E+00
entropy : 0.00000000E+00
fermie : 1.16579142E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.29822705E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.31092187E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.31092187E-03, ]
pressure_GPa: 3.4917E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.62298237E+01, 9.93790084E-16, 9.93790084E-16, ]
- [ 1.62298237E+01, -9.93790084E-16, -9.93790084E-16, ]
force_length_stats: {min: 1.62298237E+01, max: 1.62298237E+01, mean: 1.62298237E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.06030340
2 2.00000 2.45632623
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.550E-05; max= 14.701E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 6.5592E+01; max dE/dt= 1.1358E+02; dE/dt below (all hartree)
1 113.575704320783 0.000000000000 0.000000000000
2 -113.641827791588 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.22982372231221 0.00000000000000 0.00000000000000
2 16.22982372231221 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.3702931E+00 1.6229824E+01 4.723E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -834.57102104740466 0.00000000000005 0.00000000000005
2 834.57102104740466 -0.00000000000005 -0.00000000000005
frms,max,avg= 4.8183980E+02 8.3457102E+02 2.429E-01 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 t53o_DS10_EIG
Fermi (or HOMO) energy (hartree) = 0.01166 Average Vxc (hartree)= -0.26702
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25483 0.01062 0.01166
--- !EnergyTerms
iteration_state : {dtset: 10, }
comment : Components of total free energy in Hartree
kinetic : 2.83084556643455E+00
hartree : 1.15770962333316E+00
xc : -2.81270040715446E+00
Ewald energy : 4.15695548672786E+00
psp_core : -1.92539919275138E-03
local_psp : -5.00036298766878E+00
non_local_psp : 2.69739951847230E+00
total_energy : 3.02792140095188E+00
total_energy_eV : 8.23939315392106E+01
band_energy : -4.65096976882101E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.29822705E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.31092187E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.31092187E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.4917E+02 GPa]
- sigma(1 1)= -9.70371736E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.85686466E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.85686466E+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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 52, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 3.0096945902764 3.010E+00 1.550E-03 9.507E+00 1.612E+01 1.612E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.68437375E-02 sigma(3 2)= 2.39117321E-06
sigma(2 2)= -2.66172935E-04 sigma(3 1)= -3.49965780E-05
sigma(3 3)= -5.45409116E-04 sigma(2 1)= -4.44806244E-04
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.612E+01 exceeds toldff= 1.000E-08
--- !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: 3.010E+00, res2: 9.507E+00, residm: 1.550E-03, diffor: 1.612E+01, }
etotal : 3.00969459E+00
entropy : 0.00000000E+00
fermie : -2.25764280E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.68437375E-02, -4.44806244E-04, -3.49965780E-05, ]
- [ -4.44806244E-04, -2.66172935E-04, 2.39117321E-06, ]
- [ -3.49965780E-05, 2.39117321E-06, -5.45409116E-04, ]
pressure_GPa: 2.7122E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.61245436E+01, -1.42548135E-01, -1.28409910E-02, ]
- [ 1.61245436E+01, 1.42548135E-01, 1.28409910E-02, ]
force_length_stats: {min: 1.61251788E+01, max: 1.61251788E+01, mean: 1.61251788E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.99884996
2 2.00000 2.35345068
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.895E-05; max= 15.502E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 6.7011E+01; max dE/dt= 1.1291E+02; dE/dt below (all hartree)
1 112.905453608870 -8.955962593636 25.455926695807
2 -112.838156896639 8.730809702286 -25.653643892560
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.12454360753637 -0.14254813499177 -0.01284099096532
2 16.12454360753637 0.14254813499177 0.01284099096532
frms,max,avg= 9.3098763E+00 1.6124544E+01 -4.807E-03 1.572E-02 9.147E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -829.15730033251646 -7.33011920548068 -0.66031024886923
2 829.15730033251646 7.33011920548068 0.66031024886923
frms,max,avg= 4.7873305E+02 8.2915730E+02 -2.472E-01 8.085E-01 4.703E-01 e/A
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
= 3.704240460130 3.704240460130 4.762594877310 angstroms
prteigrs : about to open file t53o_DS11_EIG
Fermi (or HOMO) energy (hartree) = -0.02258 Average Vxc (hartree)= -0.24010
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.30338 -0.09268 -0.02258
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 2.63736738395644E+00
hartree : 1.37549583030720E+00
xc : -2.76563663654976E+00
Ewald energy : 4.76265637739810E+00
psp_core : -1.55551372230539E-03
local_psp : -5.63138329124269E+00
non_local_psp : 2.63275044012941E+00
total_energy : 3.00969459027639E+00
total_energy_eV : 8.18979547973763E+01
band_energy : -8.37260971809890E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.68437375E-02 sigma(3 2)= 2.39117321E-06
sigma(2 2)= -2.66172935E-04 sigma(3 1)= -3.49965780E-05
sigma(3 3)= -5.45409116E-04 sigma(2 1)= -4.44806244E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.7122E+02 GPa]
- sigma(1 1)= -7.89769890E+02 sigma(3 2)= 7.03507328E-02
- sigma(2 2)= -7.83107680E+00 sigma(3 1)= -1.02963470E+00
- sigma(3 3)= -1.60464875E+01 sigma(2 1)= -1.30866493E+01
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 64, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 2.9295216931842 2.930E+00 3.514E-03 1.515E+01 1.623E+01 1.623E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.23499319E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.79576699E-04 sigma(3 1)= -2.17110092E-05
sigma(3 3)= -6.26930464E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.623E+01 exceeds toldff= 1.000E-08
--- !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: 2.930E+00, res2: 1.515E+01, residm: 3.514E-03, diffor: 1.623E+01, }
etotal : 2.92952169E+00
entropy : 0.00000000E+00
fermie : -1.18531717E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.23499319E-02, 0.00000000E+00, -2.17110092E-05, ]
- [ 0.00000000E+00, -5.79576699E-04, 0.00000000E+00, ]
- [ -2.17110092E-05, 0.00000000E+00, -6.26930464E-04, ]
pressure_GPa: 2.3102E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.62284978E+01, -0.00000000E+00, -9.38295934E-03, ]
- [ 1.62284978E+01, -0.00000000E+00, 9.38295934E-03, ]
force_length_stats: {min: 1.62285005E+01, max: 1.62285005E+01, mean: 1.62285005E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.94325002
2 2.00000 2.42710951
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.378E-04; max= 35.140E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 7.3931E+01; max dE/dt= 1.1362E+02; dE/dt below (all hartree)
1 113.622032286581 56.811016143291 16.265996712721
2 -113.576936998796 -56.788468499398 -16.359892167544
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -16.22849780609839 -0.00000000000000 -0.00938295933714
2 16.22849780609839 -0.00000000000000 0.00938295933714
frms,max,avg= 9.3695291E+00 1.6228498E+01 -3.221E-03 0.000E+00 5.574E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -834.50283970006990 -0.00000000000000 -0.48249112796444
2 834.50283970006990 -0.00000000000000 0.48249112796444
frms,max,avg= 4.8180052E+02 8.3450284E+02 -1.656E-01 0.000E+00 2.866E-01 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t53o_DS12_EIG
Fermi (or HOMO) energy (hartree) = -0.11853 Average Vxc (hartree)= -0.21562
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.33126 -0.13186 -0.11853
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 2.63145256735362E+00
hartree : 1.59797953900711E+00
xc : -2.76765345475072E+00
Ewald energy : 5.12783981467715E+00
psp_core : -1.31034111728913E-03
local_psp : -6.30694393492839E+00
non_local_psp : 2.64815750294272E+00
total_energy : 2.92952169318420E+00
total_energy_eV : 7.97163393194325E+01
band_energy : -1.16329648530227E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.23499319E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.79576699E-04 sigma(3 1)= -2.17110092E-05
sigma(3 3)= -6.26930464E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.3102E+02 GPa]
- sigma(1 1)= -6.57557587E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.70517323E+01 sigma(3 1)= -6.38759838E-01
- sigma(3 3)= -1.84449280E+01 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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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= 15 15 16
ecut(hartree)= 3.000 => boxcut(ratio)= 2.27454
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= 3.880162 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 6.5501486228318 6.550E+00 4.065E-04 1.804E+01 2.120E+01 2.120E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.25536009E-02 sigma(3 2)= -3.77972418E-05
sigma(2 2)= -2.98922563E-02 sigma(3 1)= -1.01507508E-04
sigma(3 3)= 2.94408352E-03 sigma(2 1)= -3.05097863E-02
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 2.120E+01 exceeds toldff= 1.000E-08
--- !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: 6.550E+00, res2: 1.804E+01, residm: 4.065E-04, diffor: 2.120E+01, }
etotal : 6.55014862E+00
entropy : 0.00000000E+00
fermie : 2.13173290E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.25536009E-02, -3.05097863E-02, -1.01507508E-04, ]
- [ -3.05097863E-02, -2.98922563E-02, -3.77972418E-05, ]
- [ -1.01507508E-04, -3.77972418E-05, 2.94408352E-03, ]
pressure_GPa: 4.8546E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 7.9302E-19, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.85173763E+01, -2.11994835E+01, -2.16847262E-04, ]
- [ 1.85173763E+01, 2.11994835E+01, 2.16847262E-04, ]
force_length_stats: {min: 2.81480253E+01, max: 2.81480253E+01, mean: 2.81480253E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.45169180
2 2.00000 1.52418074
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.682E-05; max= 40.648E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 1.3101E+02; max dE/dt= 1.6956E+02; dE/dt below (all hartree)
1 149.574747632881 169.560889956278 18.532112510789
2 -149.642754989299 -169.630846394090 -18.506543439075
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.18521202300650 0.21167088343600 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -18.51737634957087 -21.19948352189798 -0.00021684726234
2 18.51737634957087 21.19948352189798 0.00021684726234
frms,max,avg= 1.6251270E+01 2.1199484E+01 4.718E-03 4.372E-03 -1.945E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -952.20169680183869 -1090.12118130556246 -0.01115073362693
2 952.20169680183869 1090.12118130556246 0.01115073362693
frms,max,avg= 8.3567383E+02 1.0901212E+03 2.426E-01 2.248E-01 -1.000E-01 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t53o_DS13_EIG
Fermi (or HOMO) energy (hartree) = 0.21317 Average Vxc (hartree)= -0.33001
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.30652 -0.01723 0.21317
--- !EnergyTerms
iteration_state : {dtset: 13, }
comment : Components of total free energy in Hartree
kinetic : 2.15634843430122E+00
hartree : 6.64908751556627E-01
xc : -2.63637689527938E+00
Ewald energy : 7.86966079706046E+00
psp_core : -2.62068223457826E-03
local_psp : -2.90571726203406E+00
non_local_psp : 1.40394547946151E+00
total_energy : 6.55014862283180E+00
total_energy_eV : 1.78238608515927E+02
band_energy : -2.21165710110143E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.25536009E-02 sigma(3 2)= -3.77972418E-05
sigma(2 2)= -2.98922563E-02 sigma(3 1)= -1.01507508E-04
sigma(3 3)= 2.94408352E-03 sigma(2 1)= -3.05097863E-02
-Cartesian components of stress tensor (GPa) [Pressure= 4.8546E+02 GPa]
- sigma(1 1)= -6.63549735E+02 sigma(3 2)= -1.11203306E+00
- sigma(2 2)= -8.79460397E+02 sigma(3 1)= -2.98645349E+00
- sigma(3 3)= 8.66179129E+01 sigma(2 1)= -8.97628754E+02
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 6.5077735278098 6.508E+00 1.364E-03 9.376E+00 2.120E+01 2.120E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.42690259E-02 sigma(3 2)= 2.72766395E-06
sigma(2 2)= -3.17710908E-02 sigma(3 1)= -4.50297821E-05
sigma(3 3)= 7.74592277E-04 sigma(2 1)= -3.09603343E-02
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 2.120E+01 exceeds toldff= 1.000E-08
--- !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: 6.508E+00, res2: 9.376E+00, residm: 1.364E-03, diffor: 2.120E+01, }
etotal : 6.50777353E+00
entropy : 0.00000000E+00
fermie : 2.03682136E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.42690259E-02, -3.09603343E-02, -4.50297821E-05, ]
- [ -3.09603343E-02, -3.17710908E-02, 2.72766395E-06, ]
- [ -4.50297821E-05, 2.72766395E-06, 7.74592277E-04, ]
pressure_GPa: 5.4199E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 7.9302E-19, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -1.85457806E+01, -2.11958597E+01, 3.04521981E-02, ]
- [ 1.85457806E+01, 2.11958597E+01, -3.04521981E-02, ]
force_length_stats: {min: 2.81640085E+01, max: 2.81640085E+01, mean: 2.81640085E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.70163404
2 2.00000 1.95307525
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.590E-05; max= 13.638E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 2.4420E+02; max dE/dt= 3.5811E+02; dE/dt below (all hartree)
1 149.961555542640 169.866258423574 358.113753903630
2 -149.425786518085 -169.267497365541 -356.697179298558
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.18521202300650 0.21167088343600 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -18.54578059516670 -21.19585973681968 0.03045219813197
2 18.54578059516670 21.19585973681968 -0.03045219813197
frms,max,avg= 1.6260498E+01 2.1195860E+01 -3.377E-02 -3.742E-02 -8.417E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -953.66230171379493 -1089.93483880027111 1.56591485668452
2 953.66230171379493 1089.93483880027111 -1.56591485668452
frms,max,avg= 8.3614835E+02 1.0899348E+03 -1.737E+00 -1.924E+00 -4.328E-01 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t53o_DS14_EIG
Fermi (or HOMO) energy (hartree) = 0.20368 Average Vxc (hartree)= -0.32132
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.30651 -0.01718 0.20368
--- !EnergyTerms
iteration_state : {dtset: 14, }
comment : Components of total free energy in Hartree
kinetic : 2.42643550387022E+00
hartree : 9.53763999885872E-01
xc : -2.73208434676567E+00
Ewald energy : 7.86966079706048E+00
psp_core : -2.62068223457826E-03
local_psp : -4.06275363593341E+00
non_local_psp : 2.05537189192684E+00
total_energy : 6.50777352780977E+00
total_energy_eV : 1.77085523539178E+02
band_energy : -2.40027305596897E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.42690259E-02 sigma(3 2)= 2.72766395E-06
sigma(2 2)= -3.17710908E-02 sigma(3 1)= -4.50297821E-05
sigma(3 3)= 7.74592277E-04 sigma(2 1)= -3.09603343E-02
-Cartesian components of stress tensor (GPa) [Pressure= 5.4199E+02 GPa]
- sigma(1 1)= -7.14019274E+02 sigma(3 2)= 8.02506305E-02
- sigma(2 2)= -9.34737606E+02 sigma(3 1)= -1.32482171E+00
- sigma(3 3)= 2.27892878E+01 sigma(2 1)= -9.10884331E+02
================================================================================
== DATASET 15 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 15, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 52, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 0.51698957218674 5.170E-01 5.239E-04 1.156E+01 9.613E+00 9.613E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11507368E-02 sigma(3 2)= 1.57789898E-04
sigma(2 2)= -3.06784487E-04 sigma(3 1)= 1.41873711E-04
sigma(3 3)= -2.68330652E-04 sigma(2 1)= 1.25635575E-04
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 9.613E+00 exceeds toldff= 1.000E-08
--- !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: 5.170E-01, res2: 1.156E+01, residm: 5.239E-04, diffor: 9.613E+00, }
etotal : 5.16989572E-01
entropy : 0.00000000E+00
fermie : -3.54694998E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.11507368E-02, 1.25635575E-04, 1.41873711E-04, ]
- [ 1.25635575E-04, -3.06784487E-04, 1.57789898E-04, ]
- [ 1.41873711E-04, 1.57789898E-04, -2.68330652E-04, ]
pressure_GPa: 2.1307E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -9.61329065E+00, 1.37275713E-02, 1.55018312E-02, ]
- [ 9.61329065E+00, -1.37275713E-02, -1.55018312E-02, ]
force_length_stats: {min: 9.61331295E+00, max: 9.61331295E+00, mean: 9.61331295E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92427599
2 2.00000 2.35100359
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.944E-05; max= 52.390E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 5.0841E+01; max dE/dt= 8.6473E+01; dE/dt below (all hartree)
1 86.473192350625 11.585238426102 11.585238426102
2 -86.566039320650 -11.596120947558 -11.596120947558
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.47625948773100 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -9.61329064840417 0.01372757129885 0.01550183118316
2 9.61329064840417 -0.01372757129885 -0.01550183118316
frms,max,avg= 5.5502488E+00 9.6132906E+00 5.158E-03 -1.202E-04 -1.357E-04 h/b
cartesian forces (eV/Angstrom) at end:
1 -494.33523920746097 0.70590003880544 0.79713614269557
2 494.33523920746097 -0.70590003880544 -0.79713614269557
frms,max,avg= 2.8540525E+02 4.9433524E+02 2.652E-01 -6.181E-03 -6.980E-03 e/A
length scales= 9.000000000000 7.000000000000 7.000000000000 bohr
= 4.762594877310 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t53o_DS15_EIG
Fermi (or HOMO) energy (hartree) = -0.03547 Average Vxc (hartree)= -0.23985
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.30140 -0.06104 -0.03547
--- !EnergyTerms
iteration_state : {dtset: 15, }
comment : Components of total free energy in Hartree
kinetic : 2.64707462290336E+00
hartree : 1.38156732862735E+00
xc : -2.74892544356010E+00
Ewald energy : 2.20985514698504E+00
psp_core : -1.55551372230539E-03
local_psp : -5.63384989129940E+00
non_local_psp : 2.66282332225281E+00
total_energy : 5.16989572186741E-01
total_energy_eV : 1.40680017003906E+01
band_energy : -7.95823431094108E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11507368E-02 sigma(3 2)= 1.57789898E-04
sigma(2 2)= -3.06784487E-04 sigma(3 1)= 1.41873711E-04
sigma(3 3)= -2.68330652E-04 sigma(2 1)= 1.25635575E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.1307E+02 GPa]
- sigma(1 1)= -6.22276055E+02 sigma(3 2)= 4.64233829E+00
- sigma(2 2)= -9.02590970E+00 sigma(3 1)= 4.17406797E+00
- sigma(3 3)= -7.89455902E+00 sigma(2 1)= 3.69632562E+00
================================================================================
== DATASET 16 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 16, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 7.4027928411099 7.403E+00 6.244E-04 1.631E+01 2.547E+01 2.547E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.93464536E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.55156089E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.96575398E-03 sigma(2 1)= -4.01912388E-02
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 2.547E+01 exceeds toldff= 1.000E-08
--- !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: 7.403E+00, res2: 1.631E+01, residm: 6.244E-04, diffor: 2.547E+01, }
etotal : 7.40279284E+00
entropy : 0.00000000E+00
fermie : 2.94664310E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.93464536E-02, -4.01912388E-02, 0.00000000E+00, ]
- [ -4.01912388E-02, -2.55156089E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.96575398E-03, ]
pressure_GPa: 6.8547E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -2.54722054E+01, -1.91144469E+01, -0.00000000E+00, ]
- [ 2.54722054E+01, 1.91144469E+01, -0.00000000E+00, ]
force_length_stats: {min: 3.18464335E+01, max: 3.18464335E+01, mean: 3.18464335E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.45541972
2 2.00000 1.58595328
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.827E-05; max= 62.440E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 1.1330E+02; max dE/dt= 1.5925E+02; dE/dt below (all hartree)
1 159.252805575877 114.695504490944 0.000000000000
2 -159.211518900770 -114.677858730710 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.21167088343600 0.15875316257700 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -25.47220535822747 -19.11444693513787 -0.00000000000000
2 25.47220535822747 19.11444693513787 -0.00000000000000
frms,max,avg= 1.8386547E+01 2.5472205E+01 -4.058E-03 -1.470E-03 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1309.83335357609531 -982.90429818308360 -0.00000000000000
2 1309.83335357609531 982.90429818308360 -0.00000000000000
frms,max,avg= 9.4547418E+02 1.3098334E+03 -2.087E-01 -7.562E-02 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 t53o_DS16_EIG
Fermi (or HOMO) energy (hartree) = 0.29466 Average Vxc (hartree)= -0.37209
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25566 0.08078 0.29466
--- !EnergyTerms
iteration_state : {dtset: 16, }
comment : Components of total free energy in Hartree
kinetic : 2.06391434811028E+00
hartree : 3.22253524227038E-01
xc : -2.69839950689937E+00
Ewald energy : 7.95544152500878E+00
psp_core : -3.43964543288397E-03
local_psp : -1.69141178571854E+00
non_local_psp : 1.45443438181459E+00
total_energy : 7.40279284110991E+00
total_energy_eV : 2.01440237635502E+02
band_energy : 2.39566265754327E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.93464536E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.55156089E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.96575398E-03 sigma(2 1)= -4.01912388E-02
-Cartesian components of stress tensor (GPa) [Pressure= 6.8547E+02 GPa]
- sigma(1 1)= -1.45182254E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -7.50695004E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.46097501E+02 sigma(2 1)= -1.18246687E+03
================================================================================
== DATASET 17 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 17, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 7.3974471413154 7.397E+00 7.471E-04 9.589E+00 2.548E+01 2.548E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.93097230E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.55675827E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.76170160E-03 sigma(2 1)= 3.99617292E-02
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 2.548E+01 exceeds toldff= 1.000E-08
--- !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: 7.397E+00, res2: 9.589E+00, residm: 7.471E-04, diffor: 2.548E+01, }
etotal : 7.39744714E+00
entropy : 0.00000000E+00
fermie : 2.93799148E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.93097230E-02, 3.99617292E-02, 0.00000000E+00, ]
- [ 3.99617292E-02, -2.55675827E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.76170160E-03, ]
pressure_GPa: 6.8762E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -2.54763286E+01, 1.91195485E+01, -0.00000000E+00, ]
- [ 2.54763286E+01, -1.91195485E+01, -0.00000000E+00, ]
force_length_stats: {min: 3.18527934E+01, max: 3.18527934E+01, mean: 3.18527934E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42572335
2 2.00000 1.63155523
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.654E-05; max= 74.712E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 9.5480E+01; max dE/dt= 1.5928E+02; dE/dt below (all hartree)
1 159.281348942287 44.559866948648 0.000000000000
2 -159.246570268661 -44.533470700687 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.21167088343600 -0.15875316257700 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -25.47632855376776 19.11954846346775 -0.00000000000000
2 25.47632855376776 -19.11954846346775 -0.00000000000000
frms,max,avg= 1.8390219E+01 2.5476329E+01 -3.823E-03 6.985E-04 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1310.04537679772238 983.16662929523989 -0.00000000000000
2 1310.04537679772238 -983.16662929523989 -0.00000000000000
frms,max,avg= 9.4566300E+02 1.3100454E+03 -1.966E-01 3.592E-02 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 t53o_DS17_EIG
Fermi (or HOMO) energy (hartree) = 0.29380 Average Vxc (hartree)= -0.37152
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25566 0.08078 0.29380
--- !EnergyTerms
iteration_state : {dtset: 17, }
comment : Components of total free energy in Hartree
kinetic : 2.09200092193961E+00
hartree : 3.39678859639671E-01
xc : -2.70469943313623E+00
Ewald energy : 7.95544152500874E+00
psp_core : -3.43964543288397E-03
local_psp : -1.74726490780140E+00
non_local_psp : 1.46572982109788E+00
total_energy : 7.39744714131538E+00
total_energy_eV : 2.01294773746393E+02
band_energy : 2.37834821354574E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.93097230E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.55675827E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.76170160E-03 sigma(2 1)= 3.99617292E-02
-Cartesian components of stress tensor (GPa) [Pressure= 6.8762E+02 GPa]
- sigma(1 1)= -1.45074189E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -7.52224127E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.40094074E+02 sigma(2 1)= 1.17571447E+03
================================================================================
== DATASET 18 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 18, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 7.3999894400483 7.400E+00 1.933E-04 2.118E+01 2.547E+01 2.547E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.92441012E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.54317097E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.95826134E-03 sigma(2 1)= 3.98340640E-02
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 2.547E+01 exceeds toldff= 1.000E-08
--- !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: 7.400E+00, res2: 2.118E+01, residm: 1.933E-04, diffor: 2.547E+01, }
etotal : 7.39998944E+00
entropy : 0.00000000E+00
fermie : 2.93508311E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.92441012E-02, 3.98340640E-02, 0.00000000E+00, ]
- [ 3.98340640E-02, -2.54317097E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.95826134E-03, ]
pressure_GPa: 6.8372E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -2.54712134E+01, 1.91147253E+01, 1.77635684E-15, ]
- [ 2.54712134E+01, -1.91147253E+01, -1.77635684E-15, ]
force_length_stats: {min: 3.18458072E+01, max: 3.18458072E+01, mean: 3.18458072E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.39967201
2 2.00000 1.52371273
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 78.310E-06; max= 19.333E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 1.5150E+02; max dE/dt= 2.0379E+02; dE/dt below (all hartree)
1 159.208959482569 44.544432942739 -203.753392425308
2 -159.249099895451 -44.536922300168 203.786022195619
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.21167088343600 -0.15875316257700 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -25.47121341380793 19.11472534459269 0.00000000000000
2 25.47121341380793 -19.11472534459269 -0.00000000000000
frms,max,avg= 1.8386185E+01 2.5471213E+01 2.039E-03 -3.971E-03 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1309.78234574747057 982.91861457166249 0.00000000000009
2 1309.78234574747057 -982.91861457166249 -0.00000000000009
frms,max,avg= 9.4545559E+02 1.3097823E+03 1.049E-01 -2.042E-01 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 t53o_DS18_EIG
Fermi (or HOMO) energy (hartree) = 0.29351 Average Vxc (hartree)= -0.37176
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25566 0.08078 0.29351
--- !EnergyTerms
iteration_state : {dtset: 18, }
comment : Components of total free energy in Hartree
kinetic : 2.07903434453782E+00
hartree : 3.30512018523562E-01
xc : -2.70091921514678E+00
Ewald energy : 7.95544152500803E+00
psp_core : -3.43964543288397E-03
local_psp : -1.69226612313949E+00
non_local_psp : 1.43162653569803E+00
total_energy : 7.39998944004828E+00
total_energy_eV : 2.01363953213100E+02
band_energy : 2.37254385022373E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.92441012E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.54317097E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.95826134E-03 sigma(2 1)= 3.98340640E-02
-Cartesian components of stress tensor (GPa) [Pressure= 6.8372E+02 GPa]
- sigma(1 1)= -1.44881123E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -7.48226605E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.45877061E+02 sigma(2 1)= 1.17195843E+03
================================================================================
== DATASET 19 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 19, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 9, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 6.7220067580363 6.722E+00 1.645E-04 9.743E+00 2.047E+01 2.047E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.59523037E-03 sigma(3 2)= -6.43294052E-02
sigma(2 2)= -5.72195594E-02 sigma(3 1)= 4.18498698E-02
sigma(3 3)= -8.78384325E-02 sigma(2 1)= 3.15687503E-02
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 2.047E+01 exceeds toldff= 1.000E-08
--- !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: 6.722E+00, res2: 9.743E+00, residm: 1.645E-04, diffor: 2.047E+01, }
etotal : 6.72200676E+00
entropy : 0.00000000E+00
fermie : 7.31361114E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.59523037E-03, 3.15687503E-02, 4.18498698E-02, ]
- [ 3.15687503E-02, -5.72195594E-02, -6.43294052E-02, ]
- [ 4.18498698E-02, -6.43294052E-02, -8.78384325E-02, ]
pressure_GPa: 1.5167E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ 1.00382072E+01, -1.51386026E+01, -2.04663529E+01, ]
- [ -1.00382072E+01, 1.51386026E+01, 2.04663529E+01, ]
force_length_stats: {min: 2.73644750E+01, max: 2.73644750E+01, mean: 2.73644750E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.31525678
2 2.00000 2.57772283
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 78.860E-06; max= 16.454E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 9.1611E+01; max dE/dt= 1.4733E+02; dE/dt below (all hartree)
1 147.328447135645 16.360970348512 -56.520855917997
2 -147.386820544338 -16.385408814963 56.531180954495
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.10583544171800 0.15875316257700 0.21167088343600
cartesian forces (hartree/bohr) at end:
1 10.03820721362707 -15.13860256729097 -20.46635292771609
2 -10.03820721362707 15.13860256729097 20.46635292771609
frms,max,avg= 1.5798887E+01 2.0466353E+01 1.764E-03 4.004E-03 5.176E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 516.18532567577620 -778.45817785720988 -1052.42209356338776
2 -516.18532567577620 778.45817785720988 1052.42209356338776
frms,max,avg= 8.1241137E+02 1.0524221E+03 9.072E-02 2.059E-01 2.661E-01 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t53o_DS19_EIG
Fermi (or HOMO) energy (hartree) = 0.73136 Average Vxc (hartree)= -0.46700
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.06553 0.70379 0.73136
--- !EnergyTerms
iteration_state : {dtset: 19, }
comment : Components of total free energy in Hartree
kinetic : 4.27647491992320E+00
hartree : 3.89025967963817E-01
xc : -3.23418534695256E+00
Ewald energy : 3.82466185112559E+00
psp_core : -6.87929086576794E-03
local_psp : -1.69911758422697E-01
non_local_psp : 1.64282041526476E+00
total_energy : 6.72200675803634E+00
total_energy_eV : 1.82915106202441E+02
band_energy : 3.00137938678750E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.59523037E-03 sigma(3 2)= -6.43294052E-02
sigma(2 2)= -5.72195594E-02 sigma(3 1)= 4.18498698E-02
sigma(3 3)= -8.78384325E-02 sigma(2 1)= 3.15687503E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.5167E+03 GPa]
- sigma(1 1)= -2.82301376E+02 sigma(3 2)= -1.89263613E+03
- sigma(2 2)= -1.68345728E+03 sigma(3 1)= 1.23126547E+03
- sigma(3 3)= -2.58429547E+03 sigma(2 1)= 9.28784543E+02
================================================================================
== DATASET 20 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 20, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 8.2040147742848 8.204E+00 1.822E-06 3.742E+00 2.525E+01 2.525E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.48504405E-02 sigma(3 2)= -1.57185874E-01
sigma(2 2)= -1.24527417E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.96255414E-01 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 2.525E+01 exceeds toldff= 1.000E-08
--- !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: 8.204E+00, res2: 3.742E+00, residm: 1.822E-06, diffor: 2.525E+01, }
etotal : 8.20401477E+00
entropy : 0.00000000E+00
fermie : 1.48735311E+00
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.48504405E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.24527417E-01, -1.57185874E-01, ]
- [ 0.00000000E+00, -1.57185874E-01, -2.96255414E-01, ]
pressure_GPa: 3.9810E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -8.88178420E-16, -1.87769519E+01, -2.52495332E+01, ]
- [ 8.88178420E-16, 1.87769519E+01, 2.52495332E+01, ]
force_length_stats: {min: 3.14660587E+01, max: 3.14660587E+01, mean: 3.14660587E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.96806948
2 2.00000 4.07652745
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.249E-07; max= 18.222E-07
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 1.1273E+02; max dE/dt= 1.5733E+02; dE/dt below (all hartree)
1 157.327375522007 100.997045785406 56.330329736601
2 -157.330601844107 -100.999220031574 -56.331381812534
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.15875316257700 0.21167088343600
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -18.77695192485578 -25.24953322712244
2 0.00000000000000 18.77695192485578 25.24953322712244
frms,max,avg= 1.8166937E+01 2.5249533E+01 0.000E+00 1.753E-04 2.718E-04 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000005 -965.54960843729748 -1298.38309317926542
2 0.00000000000005 965.54960843729748 1298.38309317926542
frms,max,avg= 9.3418141E+02 1.2983831E+03 0.000E+00 9.017E-03 1.398E-02 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t53o_DS20_EIG
Fermi (or HOMO) energy (hartree) = 1.48735 Average Vxc (hartree)= -0.60259
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.43721 1.22405 1.48735
--- !EnergyTerms
iteration_state : {dtset: 20, }
comment : Components of total free energy in Hartree
kinetic : 5.56761484402645E+00
hartree : 1.07833044813635E-01
xc : -3.71159418954414E+00
Ewald energy : 1.98214946107608E+00
psp_core : -1.37585817315359E-02
local_psp : 1.83251327929825E+00
non_local_psp : 2.43925691634609E+00
total_energy : 8.20401477428482E+00
total_energy_eV : 2.23242595216176E+02
band_energy : 6.29723888674439E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.48504405E-02 sigma(3 2)= -1.57185874E-01
sigma(2 2)= -1.24527417E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.96255414E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.9810E+03 GPa]
- sigma(1 1)= 4.36914969E+02 sigma(3 2)= -4.62456731E+03
- sigma(2 2)= -3.66372249E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -8.71613374E+03 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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 8, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 12.007332435586 1.201E+01 8.970E-04 5.621E+00 4.944E+01 4.944E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.95206353E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.33228460E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.43979690E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 4.944E+01 exceeds toldff= 1.000E-08
--- !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: 1.201E+01, res2: 5.621E+00, residm: 8.970E-04, diffor: 4.944E+01, }
etotal : 1.20073324E+01
entropy : 0.00000000E+00
fermie : 1.12879645E+00
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.95206353E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.33228460E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.43979690E-02, ]
pressure_GPa: 3.0037E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -4.94439159E+01, -0.00000000E+00, -0.00000000E+00, ]
- [ 4.94439159E+01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 4.94439159E+01, max: 4.94439159E+01, mean: 4.94439159E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.44845406
2 2.00000 3.21747601
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 66.889E-05; max= 89.701E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 1.3985E+02; max dE/dt= 1.9780E+02; dE/dt below (all hartree)
1 197.803234187287 98.901617093643 98.901617093643
2 -197.748093232936 -98.874046616468 -98.874046616468
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.21167088343600 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -49.44391592752778 -0.00000000000000 -0.00000000000000
2 49.44391592752778 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.8546458E+01 4.9443916E+01 -6.893E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -2542.50816929637449 -0.00000000000000 -0.00000000000000
2 2542.50816929637449 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.4679178E+03 2.5425082E+03 -3.544E-01 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 t53o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 1.12880 Average Vxc (hartree)= -0.54008
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.25792 1.06422 1.12880
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 5.91394449337078E+00
hartree : 2.90690180840017E-01
xc : -3.53639523025986E+00
Ewald energy : 7.14588108961067E+00
psp_core : -1.03189362986519E-02
local_psp : 1.35825698501446E+00
non_local_psp : 8.45273853308784E-01
total_energy : 1.20073324355862E+01
total_energy_eV : 3.26736132039365E+02
band_energy : 4.90186842472622E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.95206353E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.33228460E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.43979690E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.0037E+03 GPa]
- sigma(1 1)= -8.68526931E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.86181704E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.01202302E+03 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: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 28, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 3.2623339006022 3.262E+00 4.793E-04 1.080E+01 9.567E+00 9.567E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.66928378E-02 sigma(3 2)= -1.45669229E-02
sigma(2 2)= -1.66928378E-02 sigma(3 1)= 1.45669229E-02
sigma(3 3)= -1.66928378E-02 sigma(2 1)= 1.45669229E-02
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 9.567E+00 exceeds toldff= 1.000E-08
--- !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: 3.262E+00, res2: 1.080E+01, residm: 4.793E-04, diffor: 9.567E+00, }
etotal : 3.26233390E+00
entropy : 0.00000000E+00
fermie : 1.57443620E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.66928378E-02, 1.45669229E-02, 1.45669229E-02, ]
- [ 1.45669229E-02, -1.66928378E-02, -1.45669229E-02, ]
- [ 1.45669229E-02, -1.45669229E-02, -1.66928378E-02, ]
pressure_GPa: 4.9112E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ 9.56667736E+00, -9.56667736E+00, -9.56667736E+00, ]
- [ -9.56667736E+00, 9.56667736E+00, 9.56667736E+00, ]
force_length_stats: {min: 1.65699713E+01, max: 1.65699713E+01, mean: 1.65699713E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43203242
2 2.00000 2.53970945
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.982E-05; max= 47.934E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 7.3275E+01; max dE/dt= 1.1480E+02; dE/dt below (all hartree)
1 114.802740078202 -38.267580026067 -38.267580026067
2 -114.797516658893 38.265838886298 38.265838886298
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.21167088343600 0.21167088343600 0.21167088343600
cartesian forces (hartree/bohr) at end:
1 9.56667736404561 -9.56667736404561 -9.56667736404561
2 -9.56667736404561 9.56667736404561 9.56667736404561
frms,max,avg= 9.5666774E+00 9.5666774E+00 2.176E-04 -2.176E-04 -2.176E-04 h/b
cartesian forces (eV/Angstrom) at end:
1 491.93828795357803 -491.93828795357803 -491.93828795357803
2 -491.93828795357803 491.93828795357803 491.93828795357803
frms,max,avg= 4.9193829E+02 4.9193829E+02 1.119E-02 -1.119E-02 -1.119E-02 e/A
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t53o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.15744 Average Vxc (hartree)= -0.30618
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17681 0.15719 0.15744
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 3.08137785994698E+00
hartree : 8.26645070806084E-01
xc : -2.88342076680074E+00
Ewald energy : 3.39026663364003E+00
psp_core : -2.57973407466298E-03
local_psp : -3.93792384234527E+00
non_local_psp : 2.78796867942977E+00
total_energy : 3.26233390060218E+00
total_energy_eV : 8.87726200487770E+01
band_energy : 2.75632806634082E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.66928378E-02 sigma(3 2)= -1.45669229E-02
sigma(2 2)= -1.66928378E-02 sigma(3 1)= 1.45669229E-02
sigma(3 3)= -1.66928378E-02 sigma(2 1)= 1.45669229E-02
-Cartesian components of stress tensor (GPa) [Pressure= 4.9112E+02 GPa]
- sigma(1 1)= -4.91120161E+02 sigma(3 2)= -4.28573597E+02
- sigma(2 2)= -4.91120161E+02 sigma(3 1)= 4.28573597E+02
- sigma(3 3)= -4.91120161E+02 sigma(2 1)= 4.28573597E+02
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 14, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+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 6.3627940918523 6.363E+00 3.212E-04 8.896E+00 1.765E+01 1.765E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.31050625E-03 sigma(3 2)= -5.77204096E-02
sigma(2 2)= -5.79254210E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.79254210E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.765E+01 exceeds toldff= 1.000E-08
--- !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: 6.363E+00, res2: 8.896E+00, residm: 3.212E-04, diffor: 1.765E+01, }
etotal : 6.36279409E+00
entropy : 0.00000000E+00
fermie : 6.75619211E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.31050625E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -5.79254210E-02, -5.77204096E-02, ]
- [ 0.00000000E+00, -5.77204096E-02, -5.79254210E-02, ]
pressure_GPa: 1.1980E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -1.76491184E+01, -1.76491184E+01, ]
- [ -0.00000000E+00, 1.76491184E+01, 1.76491184E+01, ]
force_length_stats: {min: 2.49596226E+01, max: 2.49596226E+01, mean: 2.49596226E+01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.88835893
2 2.00000 2.44622264
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.173E-05; max= 32.120E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.100000000000 0.000000000000 0.000000000000
rms dE/dt= 9.9838E+01; max dE/dt= 1.4121E+02; dE/dt below (all hartree)
1 141.208833240570 70.604416620285 70.604416620285
2 -141.177061664605 -70.588530832303 -70.588530832303
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.21167088343600 0.21167088343600
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -17.64911843157345 -17.64911843157345
2 -0.00000000000000 17.64911843157345 17.64911843157345
frms,max,avg= 1.4410445E+01 1.7649118E+01 0.000E+00 -1.986E-03 -1.986E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -907.55408327542602 -907.55408327542602
2 -0.00000000000000 907.55408327542602 907.55408327542602
frms,max,avg= 7.4101481E+02 9.0755408E+02 0.000E+00 -1.021E-01 -1.021E-01 e/A
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t53o_DS23_EIG
Fermi (or HOMO) energy (hartree) = 0.67562 Average Vxc (hartree)= -0.41761
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.01076 0.65379 0.67562
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 4.04441714472628E+00
hartree : 3.92998033721799E-01
xc : -3.08178252860296E+00
Ewald energy : 3.86813633335596E+00
psp_core : -5.15946814932595E-03
local_psp : -1.18203126956472E+00
non_local_psp : 2.32621584636531E+00
total_energy : 6.36279409185234E+00
total_energy_eV : 1.73140432455534E+02
band_energy : 2.63730189873935E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.31050625E-03 sigma(3 2)= -5.77204096E-02
sigma(2 2)= -5.79254210E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.79254210E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.1980E+03 GPa]
- sigma(1 1)= -1.85661473E+02 sigma(3 2)= -1.69819279E+03
- sigma(2 2)= -1.70422444E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.70422444E+03 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 2.80855000E+01
ecut 3.00000000E+00 Hartree
etotal1 2.9271515946E+00
etotal2 2.9268866120E+00
etotal3 2.9241726813E+00
etotal4 2.9241726813E+00
etotal5 2.9520240952E+00
etotal6 2.9520240952E+00
etotal7 3.0336606880E+00
etotal8 2.9733251485E+00
etotal9 3.0279214010E+00
etotal10 3.0279214010E+00
etotal11 3.0096945903E+00
etotal12 2.9295216932E+00
etotal13 6.5501486228E+00
etotal14 6.5077735278E+00
etotal15 5.1698957219E-01
etotal16 7.4027928411E+00
etotal17 7.3974471413E+00
etotal18 7.3999894400E+00
etotal19 6.7220067580E+00
etotal20 8.2040147743E+00
etotal21 1.2007332436E+01
etotal22 3.2623339006E+00
etotal23 6.3627940919E+00
fcart1 -1.6234618561E+01 -1.5585842371E-02 -1.7682866234E-02
1.6234618561E+01 1.5585842371E-02 1.7682866234E-02
fcart2 -1.6233949800E+01 9.9404273297E-16 -1.7845414793E-03
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fcart3 -1.6232359386E+01 -0.0000000000E+00 -0.0000000000E+00
1.6232359386E+01 -0.0000000000E+00 -0.0000000000E+00
fcart4 -1.6232359386E+01 9.9394534826E-16 9.9394534826E-16
1.6232359386E+01 -9.9394534826E-16 -9.9394534826E-16
fcart5 -1.6203698946E+01 -0.0000000000E+00 -0.0000000000E+00
1.6203698946E+01 -0.0000000000E+00 -0.0000000000E+00
fcart6 -1.6203698946E+01 9.9219040244E-16 9.9219040244E-16
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fcart7 -1.2671468976E+01 -2.3879852546E-16 -1.0144802177E+01
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fcart8 -1.6247604179E+01 2.7530328963E-15 9.9487882259E-16
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fcart9 -1.6229823722E+01 -0.0000000000E+00 -0.0000000000E+00
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fcart10 -1.6229823722E+01 9.9379008361E-16 9.9379008361E-16
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fcart11 -1.6124543608E+01 -1.4254813499E-01 -1.2840990965E-02
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fcart12 -1.6228497806E+01 -0.0000000000E+00 -9.3829593371E-03
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fcart13 -1.8517376350E+01 -2.1199483522E+01 -2.1684726234E-04
1.8517376350E+01 2.1199483522E+01 2.1684726234E-04
fcart14 -1.8545780595E+01 -2.1195859737E+01 3.0452198132E-02
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fcart15 -9.6132906484E+00 1.3727571299E-02 1.5501831183E-02
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fcart16 -2.5472205358E+01 -1.9114446935E+01 -0.0000000000E+00
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fcart17 -2.5476328554E+01 1.9119548463E+01 -0.0000000000E+00
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fcart18 -2.5471213414E+01 1.9114725345E+01 1.7763568394E-15
2.5471213414E+01 -1.9114725345E+01 -1.7763568394E-15
fcart19 1.0038207214E+01 -1.5138602567E+01 -2.0466352928E+01
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fcart20 -8.8817841970E-16 -1.8776951925E+01 -2.5249533227E+01
8.8817841970E-16 1.8776951925E+01 2.5249533227E+01
fcart21 -4.9443915928E+01 -0.0000000000E+00 -0.0000000000E+00
4.9443915928E+01 -0.0000000000E+00 -0.0000000000E+00
fcart22 9.5666773640E+00 -9.5666773640E+00 -9.5666773640E+00
-9.5666773640E+00 9.5666773640E+00 9.5666773640E+00
fcart23 -0.0000000000E+00 -1.7649118432E+01 -1.7649118432E+01
-0.0000000000E+00 1.7649118432E+01 1.7649118432E+01
- 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 2
nband 3
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 15 15 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 1
nsym2 2
nsym3 4
nsym4 4
nsym5 4
nsym6 4
nsym7 2
nsym8 4
nsym9 8
nsym10 8
nsym11 1
nsym12 2
nsym13 1
nsym14 1
nsym15 2
nsym16 2
nsym17 2
nsym18 2
nsym19 1
nsym20 2
nsym21 4
nsym22 6
nsym23 4
ntypat 2
occ 2.000000 2.000000 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
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
1.7364817767E-01 1.8950373248E-01 9.6640294172E-01
rprim12 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5000000000E+00 8.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
rprim13 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
rprim14 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
1.0000000000E+00 1.6000000000E+01 9.0000000000E+00
rprim15 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7364817767E-01 9.8480775301E-01 0.0000000000E+00
1.7364817767E-01 -1.1911911944E-01 9.7757707920E-01
rprim16 4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
0.0000000000E+00 6.0000000000E+00 0.0000000000E+00
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rprim17 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
rprim18 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
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rprim19 -2.0000000000E+00 3.0000000000E+00 4.0000000000E+00
2.0000000000E+00 -3.0000000000E+00 4.0000000000E+00
2.0000000000E+00 3.0000000000E+00 -4.0000000000E+00
rprim20 0.0000000000E+00 3.0000000000E+00 4.0000000000E+00
2.0000000000E+00 0.0000000000E+00 4.0000000000E+00
2.0000000000E+00 3.0000000000E+00 0.0000000000E+00
rprim21 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0000000000E+00 2.0000000000E+00 -4.0000000000E+00
2.0000000000E+00 2.0000000000E+00 4.0000000000E+00
rprim22 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
rprim23 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup1 1
spgroup2 6
spgroup3 25
spgroup4 25
spgroup5 25
spgroup6 25
spgroup7 8
spgroup8 38
spgroup9 99
spgroup10 99
spgroup11 1
spgroup12 8
spgroup13 1
spgroup14 1
spgroup15 8
spgroup16 6
spgroup17 6
spgroup18 6
spgroup19 1
spgroup20 8
spgroup21 44
spgroup22 160
spgroup23 44
strten1 -2.2455054582E-02 -6.0622772697E-04 -6.6150343190E-04
2.1597539938E-05 -4.0822470575E-05 1.4280953103E-05
strten2 -2.2330650016E-02 -5.5316606830E-04 -6.0701715883E-04
0.0000000000E+00 -3.9010801447E-05 0.0000000000E+00
strten3 -2.2281943621E-02 -5.4228853959E-04 -5.9626517217E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -2.2281943621E-02 -5.4228853959E-04 -5.9626517217E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 -2.5683318136E-02 -6.6537441163E-04 -8.5972036742E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 -2.5683318136E-02 -6.6537441163E-04 -8.5972036742E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 -2.0813435617E-02 -1.4913029613E-03 -1.3801083376E-02
0.0000000000E+00 -1.5659116998E-02 0.0000000000E+00
strten8 -2.9909394517E-02 -3.0077134819E-04 -1.1269683157E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten9 -3.2982270467E-02 -1.3109218722E-03 -1.3109218722E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten10 -3.2982270467E-02 -1.3109218722E-03 -1.3109218722E-03
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strten11 -2.6843737464E-02 -2.6617293507E-04 -5.4540911597E-04
2.3911732079E-06 -3.4996578004E-05 -4.4480624414E-04
strten12 -2.2349931870E-02 -5.7957669864E-04 -6.2693046406E-04
0.0000000000E+00 -2.1711009246E-05 0.0000000000E+00
strten13 -2.2553600871E-02 -2.9892256338E-02 2.9440835153E-03
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strten14 -2.4269025935E-02 -3.1771090823E-02 7.7459227733E-04
2.7276639491E-06 -4.5029782136E-05 -3.0960334333E-02
strten15 -2.1150736779E-02 -3.0678448694E-04 -2.6833065231E-04
1.5778989773E-04 1.4187371066E-04 1.2563557527E-04
strten16 -4.9346453581E-02 -2.5515608874E-02 4.9657539799E-03
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strten17 -4.9309722965E-02 -2.5567582719E-02 4.7617016028E-03
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strten18 -4.9244101174E-02 -2.5431709655E-02 4.9582613421E-03
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strten19 -9.5952303737E-03 -5.7219559423E-02 -8.7838432482E-02
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strten20 1.4850440468E-02 -1.2452741722E-01 -2.9625541422E-01
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strten21 -2.9520635333E-01 2.3322845988E-02 -3.4397969041E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 -1.6692837780E-02 -1.6692837780E-02 -1.6692837780E-02
-1.4566922936E-02 1.4566922936E-02 1.4566922936E-02
strten23 -6.3105062539E-03 -5.7925421015E-02 -5.7925421015E-02
-5.7720409578E-02 0.0000000000E+00 0.0000000000E+00
symafm1 1
symafm2 1 1
symafm3 1 1 1 1
symafm4 1 1 1 1
symafm5 1 1 1 1
symafm6 1 1 1 1
symafm7 1 1
symafm8 1 1 1 1
symafm9 1 1 1 1 1 1 1 1
symafm10 1 1 1 1 1 1 1 1
symafm11 1
symafm12 1 1
symafm13 1
symafm14 1
symafm15 1 1
symafm16 1 1
symafm17 1 1
symafm18 1 1
symafm19 1
symafm20 1 1
symafm21 1 1 1 1
symafm22 1 1 1 1 1 1
symafm23 1 1 1 1
symrel1 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
symrel3 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
symrel4 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
symrel5 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
symrel6 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
symrel7 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
symrel8 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 1 0 0 -1 -1 0 0 0 1
symrel9 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
symrel10 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
symrel11 1 0 0 0 1 0 0 0 1
symrel12 1 0 0 0 1 0 0 0 1 1 0 0 1 -1 0 0 0 1
symrel13 1 0 0 0 1 0 0 0 1
symrel14 1 0 0 0 1 0 0 0 1
symrel15 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
symrel16 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
symrel17 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
symrel18 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 -2 -2 -1
symrel19 1 0 0 0 1 0 0 0 1
symrel20 1 0 0 0 1 0 0 0 1 1 0 0 1 0 -1 1 -1 0
symrel21 1 0 0 0 1 0 0 0 1 1 0 0 1 0 -1 1 -1 0
1 0 0 0 0 1 0 1 0 1 0 0 1 -1 0 1 0 -1
symrel22 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 -1 -1 -1
1 0 0 -1 -1 -1 0 1 0 1 0 0 -1 -1 -1 0 0 1
1 0 0 0 0 1 -1 -1 -1 1 0 0 0 0 1 0 1 0
symrel23 1 0 0 0 1 0 0 0 1 1 0 0 1 0 -1 1 -1 0
1 0 0 1 -1 0 1 0 -1 1 0 0 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons10 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons11 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons13 0.0000000 0.0000000 0.0000000
tnons14 0.0000000 0.0000000 0.0000000
tnons15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons16 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons17 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons19 0.0000000 0.0000000 0.0000000
tnons20 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldff 1.00000000E-08
typat 1 2
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.8896941944E-01 -1.6203921610E-34 2.3175557921E-01
xangst8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.8521202301E-01 2.1167088344E-01 0.0000000000E+00
xangst14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.8521202301E-01 2.1167088344E-01 0.0000000000E+00
xangst15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
xangst16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1167088344E-01 1.5875316258E-01 0.0000000000E+00
xangst17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1167088344E-01 -1.5875316258E-01 0.0000000000E+00
xangst18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1167088344E-01 -1.5875316258E-01 0.0000000000E+00
xangst19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.0583544172E-01 1.5875316258E-01 2.1167088344E-01
xangst20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.5875316258E-01 2.1167088344E-01
xangst21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1167088344E-01 0.0000000000E+00 0.0000000000E+00
xangst22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.1167088344E-01 2.1167088344E-01 2.1167088344E-01
xangst23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.1167088344E-01 2.1167088344E-01
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4607306352E-01 -3.0620974122E-34 4.3795457447E-01
xcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5000000000E-01 4.0000000000E-01 0.0000000000E+00
xcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5000000000E-01 4.0000000000E-01 0.0000000000E+00
xcart15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0000000000E-01 3.0000000000E-01 0.0000000000E+00
xcart17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0000000000E-01 -3.0000000000E-01 0.0000000000E+00
xcart18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0000000000E-01 -3.0000000000E-01 0.0000000000E+00
xcart19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.0000000000E-01 3.0000000000E-01 4.0000000000E-01
xcart20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.0000000000E-01 4.0000000000E-01
xcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-4.0000000000E-01 4.0000000000E-01 4.0000000000E-01
xcart23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 4.0000000000E-01 4.0000000000E-01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 12.00000 14.00000
================================================================================
- 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= 6.2 wall= 6.4
================================================================================
Calculation completed.
.Delivered 46 WARNINGs and 78 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.2 wall= 6.4
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