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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t72/t72.abi
- output file -> t72.abo
- root for input files -> t72i
- root for output files -> t72o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 6 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 7 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 8 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 9 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 10 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 11 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 12 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 13 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 0
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 14 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 14.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 15 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 15.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 16 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 16.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 17 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 17.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 18 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 18.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 19 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 19.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 20 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 20.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 21 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 22 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 23 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 24 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 25 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 25.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 3 mffmem = 1 mkmem = 6
mpw = 84 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
ecut 6.00000000E+00 Hartree
- fftalg 512
fockdownsampling 2 2 2
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
getwfk8 1
getwfk9 1
getwfk10 1
getwfk11 1
getwfk12 1
getwfk13 1
getwfk14 1
getwfk15 1
getwfk16 1
getwfk17 1
getwfk18 1
getwfk19 1
getwfk20 1
getwfk21 1
getwfk22 1
getwfk23 1
getwfk24 1
getwfk25 1
hyb_mixing 1 -9.9900000000E+02
hyb_mixing 2 -9.9900000000E+02
hyb_mixing 3 0.0000000000E+00
hyb_mixing 4 0.0000000000E+00
hyb_mixing 5 0.0000000000E+00
hyb_mixing 6 0.0000000000E+00
hyb_mixing 7 0.0000000000E+00
hyb_mixing 8 2.5000000000E-01
hyb_mixing 9 2.5000000000E-01
hyb_mixing 10 3.3333333333E-01
hyb_mixing 11 3.3333333333E-01
hyb_mixing 12 2.0000000000E-01
hyb_mixing 13 1.0000000000E+00
hyb_mixing 14 0.0000000000E+00
hyb_mixing 15 0.0000000000E+00
hyb_mixing 16 0.0000000000E+00
hyb_mixing 17 0.0000000000E+00
hyb_mixing 18 0.0000000000E+00
hyb_mixing 19 3.3333333333E-01
hyb_mixing 20 9.9999998000E-01
hyb_mixing 21 -0.0000000000E+00
hyb_mixing 22 3.3333333333E-01
hyb_mixing 23 1.0000000000E+00
hyb_mixing 24 -0.0000000000E+00
hyb_mixing 25 2.5000000000E-01
hyb_mixing_sr 1 -9.9900000000E+02
hyb_mixing_sr 2 -9.9900000000E+02
hyb_mixing_sr 3 2.5000000000E-01
hyb_mixing_sr 4 2.5000000000E-01
hyb_mixing_sr 5 2.5000000000E-01
hyb_mixing_sr 6 2.5000000000E-01
hyb_mixing_sr 7 2.5000000000E-01
hyb_mixing_sr 8 0.0000000000E+00
hyb_mixing_sr 9 0.0000000000E+00
hyb_mixing_sr 10 0.0000000000E+00
hyb_mixing_sr 11 0.0000000000E+00
hyb_mixing_sr 12 0.0000000000E+00
hyb_mixing_sr 13 0.0000000000E+00
hyb_mixing_sr 14 2.5000000000E-01
hyb_mixing_sr 15 2.5000000000E-01
hyb_mixing_sr 16 2.0000000000E-08
hyb_mixing_sr 17 2.5000000000E-01
hyb_mixing_sr 18 2.5000000000E-01
hyb_mixing_sr 19 0.0000000000E+00
hyb_mixing_sr 20 0.0000000000E+00
hyb_mixing_sr 21 0.0000000000E+00
hyb_mixing_sr 22 0.0000000000E+00
hyb_mixing_sr 23 0.0000000000E+00
hyb_mixing_sr 24 0.0000000000E+00
hyb_mixing_sr 25 0.0000000000E+00
hyb_range_dft 1 -9.9900000000E+02
hyb_range_dft 2 -9.9900000000E+02
hyb_range_dft 3 1.1000000000E-01
hyb_range_dft 4 1.0583500000E-01
hyb_range_dft 5 1.0600000000E-01
hyb_range_dft 6 1.8898815748E-01
hyb_range_dft 7 1.5875310000E-01
hyb_range_dft 8 0.0000000000E+00
hyb_range_dft 9 0.0000000000E+00
hyb_range_dft 10 0.0000000000E+00
hyb_range_dft 11 0.0000000000E+00
hyb_range_dft 12 0.0000000000E+00
hyb_range_dft 13 0.0000000000E+00
hyb_range_dft 14 1.8898800000E-01
hyb_range_dft 15 1.0000000000E-03
hyb_range_dft 16 1.1000000000E-01
hyb_range_dft 17 5.0000000000E+00
hyb_range_dft 18 1.1000000000E-01
hyb_range_dft 19 0.0000000000E+00
hyb_range_dft 20 0.0000000000E+00
hyb_range_dft 21 0.0000000000E+00
hyb_range_dft 22 0.0000000000E+00
hyb_range_dft 23 0.0000000000E+00
hyb_range_dft 24 0.0000000000E+00
hyb_range_dft 25 0.0000000000E+00
hyb_range_fock1 -9.9900000000E+02
hyb_range_fock2 -9.9900000000E+02
hyb_range_fock3 1.1000000000E-01
hyb_range_fock4 1.0583500000E-01
hyb_range_fock5 1.0600000000E-01
hyb_range_fock6 1.0606601718E-01
hyb_range_fock7 1.5875310000E-01
hyb_range_fock8 0.0000000000E+00
hyb_range_fock9 0.0000000000E+00
hyb_range_fock10 0.0000000000E+00
hyb_range_fock11 0.0000000000E+00
hyb_range_fock12 0.0000000000E+00
hyb_range_fock13 0.0000000000E+00
hyb_range_fock14 1.0606600000E-01
hyb_range_fock15 1.0000000000E-03
hyb_range_fock16 1.1000000000E-01
hyb_range_fock17 5.0000000000E+00
hyb_range_fock18 1.1000000000E-01
hyb_range_fock19 0.0000000000E+00
hyb_range_fock20 0.0000000000E+00
hyb_range_fock21 0.0000000000E+00
hyb_range_fock22 0.0000000000E+00
hyb_range_fock23 0.0000000000E+00
hyb_range_fock24 0.0000000000E+00
hyb_range_fock25 0.0000000000E+00
istwfk1 0 0 7 0 3 2
istwfk2 0 0 7 0 3 2
istwfk3 0 0 1 0 1 1
istwfk4 0 0 1 0 1 1
istwfk5 0 0 1 0 1 1
istwfk6 0 0 1 0 1 1
istwfk7 0 0 1 0 1 1
istwfk8 0 0 1 0 1 1
istwfk9 0 0 1 0 1 1
istwfk10 0 0 1 0 1 1
istwfk11 0 0 1 0 1 1
istwfk12 0 0 1 0 1 1
istwfk13 0 0 1 0 1 1
istwfk14 0 0 1 0 1 1
istwfk15 0 0 1 0 1 1
istwfk16 0 0 1 0 1 1
istwfk17 0 0 1 0 1 1
istwfk18 0 0 1 0 1 1
istwfk19 0 0 1 0 1 1
istwfk20 0 0 1 0 1 1
istwfk21 0 0 1 0 1 1
istwfk22 0 0 1 0 1 1
istwfk23 0 0 1 0 1 1
istwfk24 0 0 1 0 1 1
istwfk25 0 0 1 0 1 1
ixc1 11
ixc2 -130101
ixc3 -428
ixc4 -428
ixc5 -428
ixc6 -427
ixc7 -427
ixc8 41
ixc9 -406
ixc10 42
ixc11 -456
ixc12 -402
ixc13 40
ixc14 -428
ixc15 -428
ixc16 -428
ixc17 -428
ixc18 -427
ixc19 41
ixc20 41
ixc21 41
ixc22 -406
ixc23 -406
ixc24 -406
ixc25 41
jdtset 1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
21 22 23 24 25
kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf3 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf4 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf5 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf6 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf7 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf8 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf9 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf10 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf11 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf12 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf13 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf14 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf15 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf16 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf17 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf18 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf19 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf20 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf21 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf22 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf23 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf24 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf25 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.52000000E+01
P mkmem 6
natom 1
nband 3
nbandhf 3
ndtset 25
ngfft 12 12 12
nkpt 6
nkpthf 4
nstep1 30
nstep2 30
nstep3 30
nstep4 30
nstep5 30
nstep6 30
nstep7 30
nstep8 30
nstep9 30
nstep10 30
nstep11 30
nstep12 30
nstep13 30
nstep14 30
nstep15 21
nstep16 30
nstep17 30
nstep18 30
nstep19 30
nstep20 30
nstep21 30
nstep22 30
nstep23 30
nstep24 30
nstep25 30
nsym 48
ntypat 1
occ 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occopt 7
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-08 Hartree
tsmear 4.00000000E-02 Hartree
typat 1
usefock1 0
usefock2 0
usefock3 1
usefock4 1
usefock5 1
usefock6 1
usefock7 1
usefock8 1
usefock9 1
usefock10 1
usefock11 1
usefock12 1
usefock13 1
usefock14 1
usefock15 1
usefock16 1
usefock17 1
usefock18 1
usefock19 1
usefock20 1
usefock21 1
usefock22 1
usefock23 1
usefock24 1
usefock25 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
znucl 13.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 24.
chkinp: Checking input parameters for consistency, jdtset= 25.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
-1.79732697E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0775107490016 -2.078E+00 1.225E-03 9.312E-01
ETOT 2 -2.0779451138141 -4.344E-04 1.036E-04 1.564E-02
ETOT 3 -2.0779513604254 -6.247E-06 3.505E-05 1.058E-04
ETOT 4 -2.0779514111544 -5.073E-08 5.159E-06 1.102E-06
ETOT 5 -2.0779514121130 -9.586E-10 1.055E-06 5.648E-09
ETOT 6 -2.0779514121193 -6.356E-12 2.860E-07 7.466E-11
At SCF step 6, etot is converged :
for the second time, diff in etot= 6.356E-12 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.13459724E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.13459724E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.13459724E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -6.356E-12, res2: 7.466E-11, residm: 2.860E-07, diffor: null, }
etotal : -2.07795141E+00
entropy : 0.00000000E+00
fermie : 3.54197017E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.13459724E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.13459724E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.13459724E-04, ]
pressure_GPa: -6.2802E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88081795
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.899E-09; max= 28.604E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.35420 Average Vxc (hartree)= -0.34436
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.01687 0.62318 0.62318
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.97621513916442E-01
hartree : 4.73059426462037E-03
xc : -8.07865747534188E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.44984502679852E-01
non_local_psp : 3.71922076409307E-01
internal : -2.06710253436727E+00
'-kT*entropy' : -1.08488777520465E-02
total_energy : -2.07795141211931E+00
total_energy_eV : -5.65439335176076E+01
band_energy : 5.71960050834134E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.13459724E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.13459724E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.13459724E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.2802E+00 GPa]
- sigma(1 1)= 6.28020085E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.28020085E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.28020085E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0779511729622 -2.078E+00 2.206E-08 8.126E-13
ETOT 2 -2.0779511729622 3.553E-15 1.690E-09 6.176E-15
ETOT 3 -2.0779511729622 -5.773E-15 4.055E-10 1.080E-16
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.773E-15 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.13460087E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.13460087E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.13460087E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -5.773E-15, res2: 1.080E-16, residm: 4.055E-10, diffor: null, }
etotal : -2.07795117E+00
entropy : 0.00000000E+00
fermie : 3.54197117E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.13460087E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.13460087E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.13460087E-04, ]
pressure_GPa: -6.2802E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88081777
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.532E-12; max= 40.550E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.35420 Average Vxc (hartree)= -0.34436
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.01687 0.62318 0.62318
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 8.97621502069257E-01
hartree : 4.73059188651476E-03
xc : -8.07865507480857E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.44984751463488E-01
non_local_psp : 3.71921840699907E-01
internal : -2.06710229546499E+00
'-kT*entropy' : -1.08488774972350E-02
total_energy : -2.07795117296222E+00
total_energy_eV : -5.65439270098123E+01
band_energy : 5.71960386290302E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.13460087E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.13460087E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.13460087E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.2802E+00 GPa]
- sigma(1 1)= 6.28021154E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.28021154E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.28021154E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0956179156449 -2.096E+00 1.202E-09 4.636E-03
ETOT 2 -2.0955324246846 8.549E-05 6.705E-12 2.801E-04
ETOT 3 -2.0955360726698 -3.648E-06 6.192E-09 8.863E-07
ETOT 4 -2.0955389647355 -2.892E-06 2.946E-11 3.831E-08
ETOT 5 -2.0955387852931 1.794E-07 5.088E-12 8.338E-10
ETOT 6 -2.0955387056158 7.968E-08 1.048E-12 5.647E-11
ETOT 7 -2.0955386818655 2.375E-08 4.544E-13 2.484E-11
ETOT 8 -2.0955386754802 6.385E-09 2.093E-13 9.288E-12
ETOT 9 -2.0955386729466 2.534E-09 1.863E-13 1.190E-13
At SCF step 9, etot is converged :
for the second time, diff in etot= 2.534E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.05320106E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.05320106E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.05320106E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 2.534E-09, res2: 1.190E-13, residm: 1.863E-13, diffor: null, }
etotal : -2.09553867E+00
entropy : 0.00000000E+00
fermie : 3.44991472E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.05320106E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.05320106E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.05320106E-04, ]
pressure_GPa: -1.1925E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87535162
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.812E-15; max= 18.630E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.34499 Average Vxc (hartree)= -0.28568
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.04187 0.65033 0.65033
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 8.88957078615693E-01
hartree : 4.10397608129449E-03
xc : -6.79124368552674E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.46020525965431E-01
non_local_psp+x : 2.30838534203055E-01
internal : -2.08769972779050E+00
'-kT*entropy' : -7.83894515608534E-03
total_energy : -2.09553867294659E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.59004465150795E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.31791280373254E-01
internal : -2.08769972857925E+00
'-kT*entropy' : -7.83894515608534E-03
total_energy_dc : -2.09553867373534E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.05320106E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.05320106E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.05320106E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1925E+01 GPa]
- sigma(1 1)= 1.19249272E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.19249272E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.19249272E+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: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0970445430887 -2.097E+00 1.205E-09 4.706E-03
ETOT 2 -2.0969486214198 9.592E-05 6.760E-12 2.836E-04
ETOT 3 -2.0969525559911 -3.935E-06 6.028E-09 8.725E-07
ETOT 4 -2.0969555716011 -3.016E-06 2.899E-11 3.614E-08
ETOT 5 -2.0969554223308 1.493E-07 5.041E-12 7.908E-10
ETOT 6 -2.0969553537975 6.853E-08 1.044E-12 4.254E-11
ETOT 7 -2.0969553322327 2.156E-08 4.541E-13 1.743E-11
ETOT 8 -2.0969553264544 5.778E-09 2.085E-13 5.405E-12
ETOT 9 -2.0969553241591 2.295E-09 1.763E-13 9.089E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 2.295E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.24456468E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.24456468E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.24456468E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 2.295E-09, res2: 9.089E-14, residm: 1.763E-13, diffor: null, }
etotal : -2.09695532E+00
entropy : 0.00000000E+00
fermie : 3.45226758E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.24456468E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.24456468E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.24456468E-04, ]
pressure_GPa: -1.2488E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87532973
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.203E-15; max= 17.634E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.34523 Average Vxc (hartree)= -0.28518
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.04196 0.65085 0.65085
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 8.88910998219393E-01
hartree : 4.10101493645394E-03
xc : -6.77682832298993E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.46017371771063E-01
non_local_psp+x : 2.28007590631501E-01
internal : -2.08914133084388E+00
'-kT*entropy' : -7.81399331525838E-03
total_energy : -2.09695532415914E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.54800274122847E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.34553868479299E-01
internal : -2.08914133150115E+00
'-kT*entropy' : -7.81399331525838E-03
total_energy_dc : -2.09695532481641E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.24456468E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.24456468E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.24456468E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.2488E+01 GPa]
- sigma(1 1)= 1.24879383E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.24879383E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.24879383E+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: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0969833175191 -2.097E+00 1.205E-09 4.703E-03
ETOT 2 -2.0968877790214 9.554E-05 6.758E-12 2.834E-04
ETOT 3 -2.0968917020826 -3.923E-06 6.035E-09 8.731E-07
ETOT 4 -2.0968947124907 -3.010E-06 2.901E-11 3.622E-08
ETOT 5 -2.0968945618599 1.506E-07 5.043E-12 7.923E-10
ETOT 6 -2.0968944928049 6.906E-08 1.044E-12 4.312E-11
ETOT 7 -2.0968944711284 2.168E-08 4.541E-13 1.777E-11
ETOT 8 -2.0968944653153 5.813E-09 2.086E-13 5.598E-12
ETOT 9 -2.0968944630059 2.309E-09 1.768E-13 9.127E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 2.309E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.23640153E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.23640153E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.23640153E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 2.309E-09, res2: 9.127E-14, residm: 1.768E-13, diffor: null, }
etotal : -2.09689446E+00
entropy : 0.00000000E+00
fermie : 3.45216513E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.23640153E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.23640153E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.23640153E-04, ]
pressure_GPa: -1.2464E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87533054
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.232E-15; max= 17.682E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.34522 Average Vxc (hartree)= -0.28520
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.04196 0.65083 0.65083
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 8.88912722969411E-01
hartree : 4.10112647348278E-03
xc : -6.77740180418586E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.46017546617609E-01
non_local_psp+x : 2.28124693953917E-01
internal : -2.08907956450747E+00
'-kT*entropy' : -7.81489849846993E-03
total_energy : -2.09689446300594E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.54976515743095E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.34439393192678E-01
internal : -2.08907956516753E+00
'-kT*entropy' : -7.81489849846993E-03
total_energy_dc : -2.09689446366600E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.23640153E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.23640153E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.23640153E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.2464E+01 GPa]
- sigma(1 1)= 1.24639215E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.24639215E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.24639215E+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: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1232050046245 -2.123E+00 1.155E-09 3.798E-03
ETOT 2 -2.1231108701490 9.413E-05 6.142E-12 2.386E-04
ETOT 3 -2.1231140381025 -3.168E-06 4.817E-09 7.201E-07
ETOT 4 -2.1231169002719 -2.862E-06 2.647E-11 2.492E-08
ETOT 5 -2.1231167954832 1.048E-07 4.772E-12 7.473E-10
ETOT 6 -2.1231167481239 4.736E-08 1.060E-12 2.152E-11
ETOT 7 -2.1231167307404 1.738E-08 4.663E-13 6.508E-12
ETOT 8 -2.1231167265424 4.198E-09 2.424E-13 1.094E-12
ETOT 9 -2.1231167249524 1.590E-09 1.726E-13 7.792E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.590E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.51468647E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.51468647E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.51468647E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.590E-09, res2: 7.792E-14, residm: 1.726E-13, diffor: null, }
etotal : -2.12311672E+00
entropy : 0.00000000E+00
fermie : 3.35595393E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.51468647E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.51468647E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.51468647E-04, ]
pressure_GPa: -1.3283E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87537137
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.092E-15; max= 17.256E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.33560 Average Vxc (hartree)= -0.29471
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.05166 0.64112 0.64112
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 8.89317612812166E-01
hartree : 4.13046698146022E-03
xc : -7.04036724627541E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.46577751807769E-01
non_local_psp+x : 2.27199779087126E-01
internal : -2.11530658804232E+00
'-kT*entropy' : -7.81013691006509E-03
total_energy : -2.12311672495238E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.25985669627198E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.37203215747189E-01
internal : -2.11530658872891E+00
'-kT*entropy' : -7.81013691006509E-03
total_energy_dc : -2.12311672563898E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.51468647E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.51468647E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.51468647E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3283E+01 GPa]
- sigma(1 1)= 1.32826639E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.32826639E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.32826639E+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: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0882886874418 -2.088E+00 1.169E-09 3.559E-03
ETOT 2 -2.0883868486766 -9.816E-05 6.088E-12 2.195E-04
ETOT 3 -2.0883884533830 -1.605E-06 6.107E-09 8.034E-07
ETOT 4 -2.0883905135639 -2.060E-06 1.081E-10 4.887E-08
ETOT 5 -2.0883903419864 1.716E-07 4.972E-12 3.786E-10
ETOT 6 -2.0883902711920 7.079E-08 1.076E-12 4.840E-11
ETOT 7 -2.0883902592839 1.191E-08 4.553E-13 1.740E-11
ETOT 8 -2.0883902570719 2.212E-09 2.694E-13 2.269E-12
ETOT 9 -2.0883902562933 7.785E-10 1.821E-13 8.204E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 7.785E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.06288166E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.06288166E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.06288166E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 7.785E-10, res2: 8.204E-14, residm: 1.821E-13, diffor: null, }
etotal : -2.08839026E+00
entropy : 0.00000000E+00
fermie : 3.45044630E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.06288166E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.06288166E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.06288166E-04, ]
pressure_GPa: -9.0113E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87579906
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.365E-15; max= 18.213E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.34504 Average Vxc (hartree)= -0.29138
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.03476 0.64455 0.64455
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 8.89848922823375E-01
hartree : 4.15907603629618E-03
xc : -6.95059295691364E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45888140278960E-01
non_local_psp+x : 2.53672240573069E-01
internal : -2.07998639008296E+00
'-kT*entropy' : -8.40386621037865E-03
total_energy : -2.08839025629334E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.88448020986449E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.10061062231630E-01
internal : -2.07998639088522E+00
'-kT*entropy' : -8.40386621037865E-03
total_energy_dc : -2.08839025709560E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.06288166E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.06288166E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.06288166E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.0113E+00 GPa]
- sigma(1 1)= 9.01130745E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.01130745E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.01130745E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 8, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0810866176335 -2.081E+00 9.710E-10 4.996E-03
ETOT 2 -2.0811900466813 -1.034E-04 5.604E-12 3.747E-04
ETOT 3 -2.0811912369674 -1.190E-06 3.666E-09 1.474E-06
ETOT 4 -2.0811937690133 -2.532E-06 2.362E-10 9.118E-08
ETOT 5 -2.0811935538518 2.152E-07 1.202E-11 2.057E-09
ETOT 6 -2.0811934586008 9.525E-08 9.455E-13 4.880E-11
ETOT 7 -2.0811934379498 2.065E-08 3.550E-13 1.174E-11
ETOT 8 -2.0811934348753 3.074E-09 2.630E-13 5.232E-13
ETOT 9 -2.0811934338009 1.074E-09 1.775E-13 7.438E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.074E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.53637349E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.53637349E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.53637349E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.074E-09, res2: 7.438E-14, residm: 1.775E-13, diffor: null, }
etotal : -2.08119343E+00
entropy : 0.00000000E+00
fermie : 3.46025307E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.53637349E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.53637349E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.53637349E-04, ]
pressure_GPa: -7.4623E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87560508
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.854E-15; max= 17.750E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS8_EIG
Fermi (or HOMO) energy (hartree) = 0.34603 Average Vxc (hartree)= -0.27127
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.06805 0.66313 0.66313
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 8, }
comment : Components of total free energy in Hartree
kinetic : 8.89102597736149E-01
hartree : 4.06027889570367E-03
xc : -6.37065933318860E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45483204719792E-01
non_local_psp+x : 2.03949829721032E-01
internal : -2.07296549634948E+00
'-kT*entropy' : -8.22793745145209E-03
total_energy : -2.08119343380093E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 8, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.47425054766873E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.58104922384979E-01
internal : -2.07296549695145E+00
'-kT*entropy' : -8.22793745145209E-03
total_energy_dc : -2.08119343440290E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.53637349E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.53637349E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.53637349E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.4623E+00 GPa]
- sigma(1 1)= 7.46226720E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.46226720E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.46226720E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 9, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0810863758916 -2.081E+00 9.710E-10 4.996E-03
ETOT 2 -2.0811898047463 -1.034E-04 5.604E-12 3.747E-04
ETOT 3 -2.0811909949321 -1.190E-06 3.666E-09 1.474E-06
ETOT 4 -2.0811935269555 -2.532E-06 2.362E-10 9.118E-08
ETOT 5 -2.0811933117984 2.152E-07 1.202E-11 2.057E-09
ETOT 6 -2.0811932165493 9.525E-08 9.455E-13 4.880E-11
ETOT 7 -2.0811931958983 2.065E-08 3.550E-13 1.174E-11
ETOT 8 -2.0811931928239 3.074E-09 2.630E-13 5.231E-13
ETOT 9 -2.0811931917495 1.074E-09 1.775E-13 7.438E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.074E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.53636328E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.53636328E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.53636328E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 9, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.074E-09, res2: 7.438E-14, residm: 1.775E-13, diffor: null, }
etotal : -2.08119319E+00
entropy : 0.00000000E+00
fermie : 3.46025432E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.53636328E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.53636328E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.53636328E-04, ]
pressure_GPa: -7.4622E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87560512
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.854E-15; max= 17.750E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS9_EIG
Fermi (or HOMO) energy (hartree) = 0.34603 Average Vxc (hartree)= -0.27127
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.06805 0.66313 0.66313
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 9, }
comment : Components of total free energy in Hartree
kinetic : 8.89102626151439E-01
hartree : 4.06028093215281E-03
xc : -6.37065693030122E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45483189265261E-01
non_local_psp+x : 2.03949816028629E-01
internal : -2.07296525475594E+00
'-kT*entropy' : -8.22793699358645E-03
total_energy : -2.08119319174953E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 9, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.47425402084999E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.58104816660397E-01
internal : -2.07296525535790E+00
'-kT*entropy' : -8.22793699358645E-03
total_energy_dc : -2.08119319235149E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.53636328E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.53636328E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.53636328E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.4622E+00 GPa]
- sigma(1 1)= 7.46223714E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.46223714E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.46223714E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 10 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 10, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
modified PBE0 with alpha=0.33
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 10, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0823657873740 -2.082E+00 2.237E-09 1.064E-02
ETOT 2 -2.0824527858586 -8.700E-05 1.756E-12 8.942E-04
ETOT 3 -2.0824587976147 -6.012E-06 3.245E-09 8.463E-06
ETOT 4 -2.0824644567556 -5.659E-06 7.021E-11 1.829E-07
ETOT 5 -2.0824640952528 3.615E-07 4.069E-12 6.293E-09
ETOT 6 -2.0824639636964 1.316E-07 1.068E-10 1.669E-10
ETOT 7 -2.0824639336692 3.003E-08 4.485E-11 2.031E-11
ETOT 8 -2.0824639315744 2.095E-09 2.154E-11 2.806E-13
ETOT 9 -2.0824639298022 1.772E-09 1.145E-11 9.403E-15
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.772E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.64765596E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.64765596E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64765596E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 10, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.772E-09, res2: 9.403E-15, residm: 1.145E-11, diffor: null, }
etotal : -2.08246393E+00
entropy : 0.00000000E+00
fermie : 3.42395798E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.64765596E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.64765596E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.64765596E-04, ]
pressure_GPa: -7.7897E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87405087
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 64.654E-14; max= 11.451E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS10_EIG
Fermi (or HOMO) energy (hartree) = 0.34240 Average Vxc (hartree)= -0.24687
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.09638 0.67646 0.67646
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 10, }
comment : Components of total free energy in Hartree
kinetic : 8.87038407253404E-01
hartree : 3.91025118714589E-03
xc : -5.80309589639923E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45442719395488E-01
non_local_psp+x : 1.47694597537003E-01
internal : -2.07471908837018E+00
'-kT*entropy' : -7.74484143202053E-03
total_energy : -2.08246392980220E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 10, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.05957209402075E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.97819176356933E-01
internal : -2.07471908834429E+00
'-kT*entropy' : -7.74484143202053E-03
total_energy_dc : -2.08246392977631E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.64765596E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.64765596E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64765596E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.7897E+00 GPa]
- sigma(1 1)= 7.78967146E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.78967146E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.78967146E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0823655451193 -2.082E+00 2.237E-09 1.064E-02
ETOT 2 -2.0824525431359 -8.700E-05 1.756E-12 8.942E-04
ETOT 3 -2.0824585547244 -6.012E-06 3.245E-09 8.463E-06
ETOT 4 -2.0824642138321 -5.659E-06 7.020E-11 1.829E-07
ETOT 5 -2.0824638523372 3.615E-07 4.069E-12 6.293E-09
ETOT 6 -2.0824637207842 1.316E-07 1.068E-10 1.669E-10
ETOT 7 -2.0824636907575 3.003E-08 4.485E-11 2.031E-11
ETOT 8 -2.0824636886627 2.095E-09 2.154E-11 2.806E-13
ETOT 9 -2.0824636868906 1.772E-09 1.145E-11 9.403E-15
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.772E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.64764583E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.64764583E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64764583E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.772E-09, res2: 9.403E-15, residm: 1.145E-11, diffor: null, }
etotal : -2.08246369E+00
entropy : 0.00000000E+00
fermie : 3.42395924E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.64764583E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.64764583E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.64764583E-04, ]
pressure_GPa: -7.7896E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87405091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 64.654E-14; max= 11.451E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.34240 Average Vxc (hartree)= -0.24687
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.09638 0.67646 0.67646
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 8.87038433781294E-01
hartree : 3.91025294972657E-03
xc : -5.80309347990727E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45442705473676E-01
non_local_psp+x : 1.47694583588819E-01
internal : -2.07471884630051E+00
'-kT*entropy' : -7.74484059010550E-03
total_energy : -2.08246368689062E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 11, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.05957557017712E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.97819070810955E-01
internal : -2.07471884627463E+00
'-kT*entropy' : -7.74484059010550E-03
total_energy_dc : -2.08246368686474E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.64764583E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.64764583E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64764583E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.7896E+00 GPa]
- sigma(1 1)= 7.78964166E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.78964166E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.78964166E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0521230460459 -2.052E+00 2.220E-09 6.172E-04
ETOT 2 -2.0522460168906 -1.230E-04 1.015E-11 2.573E-05
ETOT 3 -2.0522412525203 4.764E-06 3.155E-09 2.597E-07
ETOT 4 -2.0522405680983 6.844E-07 1.895E-10 6.138E-09
ETOT 5 -2.0522404609101 1.072E-07 1.158E-11 3.081E-10
ETOT 6 -2.0522404426489 1.826E-08 9.799E-13 2.754E-12
ETOT 7 -2.0522404404142 2.235E-09 3.574E-13 1.047E-12
ETOT 8 -2.0522404399751 4.392E-10 2.228E-13 5.838E-14
At SCF step 8, etot is converged :
for the second time, diff in etot= 4.392E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.10839669E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.10839669E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.10839669E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 4.392E-10, res2: 5.838E-14, residm: 2.228E-13, diffor: null, }
etotal : -2.05224044E+00
entropy : 0.00000000E+00
fermie : 3.59926003E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.10839669E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.10839669E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.10839669E-04, ]
pressure_GPa: -6.2031E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88377378
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.114E-15; max= 22.279E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.35993 Average Vxc (hartree)= -0.27432
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.04078 0.66427 0.66427
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 8.95617285069218E-01
hartree : 4.60054305530018E-03
xc : -6.43548420747419E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.43117429965815E-01
non_local_psp+x : 2.35055218671825E-01
internal : -2.04365341808856E+00
'-kT*entropy' : -8.58702188650166E-03
total_energy : -2.05224043997506E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 12, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.03466720054522E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.31375333191566E-01
internal : -2.04365342085721E+00
'-kT*entropy' : -8.58702188650166E-03
total_energy_dc : -2.05224044274371E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.10839669E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.10839669E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.10839669E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.2031E+00 GPa]
- sigma(1 1)= 6.20311617E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.20311617E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.20311617E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
Hartree-Fock with mixing coefficient alpha=1
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.9665010127342 -1.967E+00 5.480E-10 5.908E-02
ETOT 2 -1.9665024070218 -1.394E-06 2.270E-11 1.007E-02
ETOT 3 -1.9666095808060 -1.072E-04 6.984E-07 9.464E-04
ETOT 4 -1.9667304570610 -1.209E-04 8.203E-07 8.136E-04
ETOT 5 -1.9667596473578 -2.919E-05 1.326E-06 1.256E-02
ETOT 6 -1.9668092991466 -4.965E-05 8.917E-08 9.125E-04
ETOT 7 -1.9668622241838 -5.293E-05 4.319E-08 9.411E-04
ETOT 8 -1.9668795761810 -1.735E-05 3.120E-08 1.326E-03
ETOT 9 -1.9668895023781 -9.926E-06 1.077E-09 1.648E-04
ETOT 10 -1.9669030786517 -1.358E-05 1.298E-09 1.007E-04
ETOT 11 -1.9669040848920 -1.006E-06 2.618E-09 1.447E-04
ETOT 12 -1.9669028748328 1.210E-06 4.159E-09 6.456E-05
ETOT 13 -1.9668947377131 8.137E-06 1.243E-08 1.514E-05
ETOT 14 -1.9668944936861 2.440E-07 2.513E-08 1.317E-05
ETOT 15 -1.9668928587129 1.635E-06 5.804E-08 4.608E-06
ETOT 16 -1.9668913376806 1.521E-06 1.319E-07 3.841E-05
ETOT 17 -1.9668895978921 1.740E-06 2.954E-07 4.173E-05
ETOT 18 -1.9668898782193 -2.803E-07 6.746E-07 4.882E-08
ETOT 19 -1.9668914350940 -1.557E-06 1.520E-06 2.345E-07
ETOT 20 -1.9668907011562 7.339E-07 3.411E-06 1.676E-07
ETOT 21 -1.9668898326109 8.685E-07 7.508E-06 2.432E-07
ETOT 22 -1.9668891886029 6.440E-07 1.580E-05 1.388E-08
ETOT 23 -1.9668886663569 5.222E-07 2.998E-05 7.804E-08
ETOT 24 -1.9668884050870 2.613E-07 4.554E-05 1.860E-08
ETOT 25 -1.9668883055013 9.959E-08 4.733E-05 2.050E-10
ETOT 26 -1.9668882103748 9.513E-08 3.172E-05 1.455E-09
ETOT 27 -1.9668881242057 8.617E-08 1.553E-05 8.293E-10
ETOT 28 -1.9668880535962 7.061E-08 6.519E-06 3.516E-11
ETOT 29 -1.9668880051594 4.844E-08 2.568E-06 6.496E-11
ETOT 30 -1.9668879785844 2.657E-08 9.858E-07 5.120E-11
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65495198E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65495198E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65495198E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 30 was not enough SCF cycles to converge;
maximum energy difference= 2.657E-08 exceeds toldfe= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 13, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 2.657E-08, res2: 5.120E-11, residm: 9.858E-07, diffor: null, }
etotal : -1.96688798E+00
entropy : 0.00000000E+00
fermie : 3.57415670E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65495198E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.65495198E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65495198E-04, ]
pressure_GPa: -4.8690E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86604460
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.769E-09; max= 98.584E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS13_EIG
Fermi (or HOMO) energy (hartree) = 0.35742 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.27342 0.74469 0.83196
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 13, }
comment : Components of total free energy in Hartree
kinetic : 8.81366484977063E-01
hartree : 3.41342728647047E-03
xc : 0.00000000000000E+00
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.48491543262514E-01
non_local_psp+x : -3.13949573589950E-01
internal : -1.95917359216720E+00
'-kT*entropy' : -7.71438641723032E-03
total_energy : -1.96688797858443E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 13, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.24627700675183E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 6.94694180736779E-01
internal : -1.95917359269134E+00
'-kT*entropy' : -7.71438641723032E-03
total_energy_dc : -1.96688797910857E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65495198E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65495198E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65495198E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8690E+00 GPa]
- sigma(1 1)= 4.86903601E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.86903601E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.86903601E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1232049718292 -2.123E+00 1.155E-09 3.798E-03
ETOT 2 -2.1231108373108 9.413E-05 6.142E-12 2.386E-04
ETOT 3 -2.1231140052666 -3.168E-06 4.817E-09 7.201E-07
ETOT 4 -2.1231168674367 -2.862E-06 2.647E-11 2.492E-08
ETOT 5 -2.1231167626481 1.048E-07 4.772E-12 7.473E-10
ETOT 6 -2.1231167152888 4.736E-08 1.060E-12 2.152E-11
ETOT 7 -2.1231166979053 1.738E-08 4.663E-13 6.508E-12
ETOT 8 -2.1231166937073 4.198E-09 2.424E-13 1.094E-12
ETOT 9 -2.1231166921173 1.590E-09 1.726E-13 7.792E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.590E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.51468668E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.51468668E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.51468668E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 14, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.590E-09, res2: 7.792E-14, residm: 1.726E-13, diffor: null, }
etotal : -2.12311669E+00
entropy : 0.00000000E+00
fermie : 3.35595409E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.51468668E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.51468668E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.51468668E-04, ]
pressure_GPa: -1.3283E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87537137
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.092E-15; max= 17.255E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS14_EIG
Fermi (or HOMO) energy (hartree) = 0.33560 Average Vxc (hartree)= -0.29471
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.05166 0.64112 0.64112
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 14, }
comment : Components of total free energy in Hartree
kinetic : 8.89317611868756E-01
hartree : 4.13046691644552E-03
xc : -7.04036679473884E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.46577750658948E-01
non_local_psp+x : 2.27199768839100E-01
internal : -2.11530655529393E+00
'-kT*entropy' : -7.81013682333762E-03
total_energy : -2.12311669211727E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 14, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.25985696858070E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.37203221264695E-01
internal : -2.11530655598053E+00
'-kT*entropy' : -7.81013682333762E-03
total_energy_dc : -2.12311669280387E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.51468668E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.51468668E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.51468668E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3283E+01 GPa]
- sigma(1 1)= 1.32826646E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.32826646E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.32826646E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 15 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 15, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 15, }
solver: {iscf: 7, nstep: 21, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -393.37907178650 -3.934E+02 1.285E-09 5.034E-03
ETOT 2 -393.40102077904 -2.195E-02 1.372E-10 1.941E-04
ETOT 3 -393.40102674007 -5.961E-06 2.482E-07 4.637E-07
ETOT 4 -393.40102955421 -2.814E-06 2.469E-07 1.511E-08
ETOT 5 -393.40102958834 -3.413E-08 2.458E-07 1.059E-10
ETOT 6 -393.40102960883 -2.049E-08 2.446E-07 7.987E-11
ETOT 7 -393.40102962686 -1.803E-08 2.435E-07 1.934E-10
ETOT 8 -393.40102964487 -1.802E-08 2.423E-07 1.409E-09
ETOT 9 -393.40102966113 -1.626E-08 2.412E-07 5.870E-10
ETOT 10 -393.40102968050 -1.937E-08 2.401E-07 8.437E-12
ETOT 11 -393.40102970051 -2.001E-08 2.390E-07 5.316E-11
ETOT 12 -393.40102971834 -1.783E-08 2.379E-07 4.090E-10
ETOT 13 -393.40102973540 -1.706E-08 2.368E-07 5.447E-10
ETOT 14 -393.40102975319 -1.779E-08 2.357E-07 1.129E-09
ETOT 15 -393.40102977035 -1.716E-08 2.346E-07 1.781E-09
ETOT 16 -393.40102978758 -1.723E-08 2.335E-07 2.598E-09
ETOT 17 -393.40102980474 -1.716E-08 2.324E-07 3.647E-09
ETOT 18 -393.40102982179 -1.705E-08 2.313E-07 4.571E-09
ETOT 19 -393.40102983896 -1.717E-08 2.303E-07 5.654E-09
ETOT 20 -393.40102985604 -1.708E-08 2.292E-07 2.387E-09
ETOT 21 -393.40102987585 -1.980E-08 2.281E-07 8.384E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.56636188E+00 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.56636188E+00 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.56636188E+00 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 21 was not enough SCF cycles to converge;
maximum energy difference= 1.980E-08 exceeds toldfe= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 15, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -1.980E-08, res2: 8.384E-09, residm: 2.281E-07, diffor: null, }
etotal : -3.93401030E+02
entropy : 0.00000000E+00
fermie : 3.58383425E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.56636188E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.56636188E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.56636188E+00, ]
pressure_GPa: -1.0493E+05
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87603065
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.755E-09; max= 22.815E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS15_EIG
Fermi (or HOMO) energy (hartree) = 0.35838 Average Vxc (hartree)= -0.27140
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.02993 0.66474 0.66474
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 15, }
comment : Components of total free energy in Hartree
kinetic : 8.89485968330102E-01
hartree : 4.12873795078544E-03
xc : -6.37292398575977E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45966768758458E-01
non_local_psp+x : -3.91117090018358E+02
internal : -3.93393296415998E+02
'-kT*entropy' : -7.73345984709038E-03
total_energy : -3.93401029875845E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 15, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -7.82192620607305E+02
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.91677819523783E+02
internal : -3.93393296557624E+02
'-kT*entropy' : -7.73345984709038E-03
total_energy_dc : -3.93401030017471E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.56636188E+00 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.56636188E+00 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.56636188E+00 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0493E+05 GPa]
- sigma(1 1)= 1.04925971E+05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.04925971E+05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.04925971E+05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 16 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 16, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 16, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0775493644129 -2.078E+00 2.539E-08 3.108E-05
ETOT 2 -2.0775493939331 -2.952E-08 1.381E-09 1.435E-06
ETOT 3 -2.0775493955559 -1.623E-09 3.275E-10 3.661E-08
ETOT 4 -2.0775493955923 -3.643E-11 7.832E-11 6.645E-11
At SCF step 4, etot is converged :
for the second time, diff in etot= 3.643E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.21048687E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.21048687E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.21048687E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 16, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -3.643E-11, res2: 6.645E-11, residm: 7.832E-11, diffor: null, }
etotal : -2.07754940E+00
entropy : 0.00000000E+00
fermie : 3.54149610E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.21048687E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.21048687E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.21048687E-04, ]
pressure_GPa: -6.5035E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87916145
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.760E-13; max= 78.324E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS16_EIG
Fermi (or HOMO) energy (hartree) = 0.35415 Average Vxc (hartree)= -0.34440
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.01696 0.62354 0.62354
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 16, }
comment : Components of total free energy in Hartree
kinetic : 8.96941728780785E-01
hartree : 4.65990539664193E-03
xc : -8.07382765958579E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.46369905127385E-01
non_local_psp+x : 3.71203055687199E-01
internal : -2.06670364506987E+00
'-kT*entropy' : -1.08457505224369E-02
total_energy : -2.07754939559230E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 16, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.72296509757158E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 2.39495304608787E-01
internal : -2.06670365973735E+00
'-kT*entropy' : -1.08457505224369E-02
total_energy_dc : -2.07754941025979E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.21048687E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.21048687E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.21048687E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.5035E+00 GPa]
- sigma(1 1)= 6.50347581E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.50347581E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.50347581E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 17 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 17, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 17, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0776502479024 -2.078E+00 2.403E-08 3.190E-05
ETOT 2 -2.0776502862827 -3.838E-08 1.198E-09 1.480E-06
ETOT 3 -2.0776502876355 -1.353E-09 4.680E-10 3.623E-08
ETOT 4 -2.0776502877716 -1.361E-10 7.667E-11 6.670E-11
At SCF step 4, etot is converged :
for the second time, diff in etot= 1.361E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.21843493E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.21843493E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.21843493E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 17, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -1.361E-10, res2: 6.670E-11, residm: 7.667E-11, diffor: null, }
etotal : -2.07765029E+00
entropy : 0.00000000E+00
fermie : 3.54080548E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.21843493E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.21843493E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.21843493E-04, ]
pressure_GPa: -6.5269E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87918285
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.927E-13; max= 76.669E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS17_EIG
Fermi (or HOMO) energy (hartree) = 0.35408 Average Vxc (hartree)= -0.34397
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.01689 0.62346 0.62346
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 17, }
comment : Components of total free energy in Hartree
kinetic : 8.96944202136081E-01
hartree : 4.65777623537292E-03
xc : -8.06719044410462E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.46353518162340E-01
non_local_psp+x : 3.70454363968883E-01
internal : -2.06680465801108E+00
'-kT*entropy' : -1.08456297604794E-02
total_energy : -2.07765028777156E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 17, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.72090581589148E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 2.39600215835738E-01
internal : -2.06680467667841E+00
'-kT*entropy' : -1.08456297604794E-02
total_energy_dc : -2.07765030643889E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.21843493E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.21843493E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.21843493E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.5269E+00 GPa]
- sigma(1 1)= 6.52685980E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.52685980E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.52685980E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 18 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 18, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 18, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0956179156449 -2.096E+00 1.202E-09 4.636E-03
ETOT 2 -2.0955324246846 8.549E-05 6.705E-12 2.801E-04
ETOT 3 -2.0955360726698 -3.648E-06 6.192E-09 8.863E-07
ETOT 4 -2.0955389647355 -2.892E-06 2.946E-11 3.831E-08
ETOT 5 -2.0955387852931 1.794E-07 5.088E-12 8.338E-10
ETOT 6 -2.0955387056158 7.968E-08 1.048E-12 5.647E-11
ETOT 7 -2.0955386818655 2.375E-08 4.544E-13 2.484E-11
ETOT 8 -2.0955386754802 6.385E-09 2.093E-13 9.288E-12
ETOT 9 -2.0955386729466 2.534E-09 1.863E-13 1.190E-13
At SCF step 9, etot is converged :
for the second time, diff in etot= 2.534E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.05320106E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.05320106E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.05320106E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 18, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 2.534E-09, res2: 1.190E-13, residm: 1.863E-13, diffor: null, }
etotal : -2.09553867E+00
entropy : 0.00000000E+00
fermie : 3.44991472E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.05320106E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.05320106E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.05320106E-04, ]
pressure_GPa: -1.1925E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87535162
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.812E-15; max= 18.630E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS18_EIG
Fermi (or HOMO) energy (hartree) = 0.34499 Average Vxc (hartree)= -0.28568
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.04187 0.65033 0.65033
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 18, }
comment : Components of total free energy in Hartree
kinetic : 8.88957078615693E-01
hartree : 4.10397608129449E-03
xc : -6.79124368552674E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.46020525965431E-01
non_local_psp+x : 2.30838534203055E-01
internal : -2.08769972779050E+00
'-kT*entropy' : -7.83894515608534E-03
total_energy : -2.09553867294659E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 18, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.59004465150795E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.31791280373254E-01
internal : -2.08769972857925E+00
'-kT*entropy' : -7.83894515608534E-03
total_energy_dc : -2.09553867373534E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.05320106E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.05320106E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.05320106E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1925E+01 GPa]
- sigma(1 1)= 1.19249272E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.19249272E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.19249272E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 19 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 19, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 19, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0823657873740 -2.082E+00 2.237E-09 1.064E-02
ETOT 2 -2.0824527858586 -8.700E-05 1.756E-12 8.942E-04
ETOT 3 -2.0824587976147 -6.012E-06 3.245E-09 8.463E-06
ETOT 4 -2.0824644567556 -5.659E-06 7.021E-11 1.829E-07
ETOT 5 -2.0824640952528 3.615E-07 4.069E-12 6.293E-09
ETOT 6 -2.0824639636964 1.316E-07 1.068E-10 1.669E-10
ETOT 7 -2.0824639336692 3.003E-08 4.485E-11 2.031E-11
ETOT 8 -2.0824639315744 2.095E-09 2.154E-11 2.806E-13
ETOT 9 -2.0824639298022 1.772E-09 1.145E-11 9.403E-15
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.772E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.64765596E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.64765596E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64765596E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 19, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.772E-09, res2: 9.403E-15, residm: 1.145E-11, diffor: null, }
etotal : -2.08246393E+00
entropy : 0.00000000E+00
fermie : 3.42395798E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.64765596E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.64765596E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.64765596E-04, ]
pressure_GPa: -7.7897E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87405087
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 64.654E-14; max= 11.451E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS19_EIG
Fermi (or HOMO) energy (hartree) = 0.34240 Average Vxc (hartree)= -0.24687
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.09638 0.67646 0.67646
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 19, }
comment : Components of total free energy in Hartree
kinetic : 8.87038407253404E-01
hartree : 3.91025118714589E-03
xc : -5.80309589639923E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45442719395488E-01
non_local_psp+x : 1.47694597537003E-01
internal : -2.07471908837018E+00
'-kT*entropy' : -7.74484143202053E-03
total_energy : -2.08246392980220E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 19, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.05957209402075E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.97819176356933E-01
internal : -2.07471908834429E+00
'-kT*entropy' : -7.74484143202053E-03
total_energy_dc : -2.08246392977631E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.64765596E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.64765596E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64765596E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.7897E+00 GPa]
- sigma(1 1)= 7.78967146E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.78967146E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.78967146E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 20 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 20, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 20, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0938765060121 -2.094E+00 6.322E-10 2.422E-01
ETOT 2 -2.0942679545539 -3.914E-04 5.600E-11 2.990E-02
ETOT 3 -2.0944847616437 -2.168E-04 4.768E-07 1.957E-03
ETOT 4 -2.0946427299816 -1.580E-04 6.171E-07 3.178E-04
ETOT 5 -2.0946832564817 -4.053E-05 2.085E-07 3.818E-05
ETOT 6 -2.0947189567453 -3.570E-05 1.174E-07 1.197E-04
ETOT 7 -2.0947404975244 -2.154E-05 1.534E-07 1.402E-03
ETOT 8 -2.0947568169623 -1.632E-05 1.268E-08 1.522E-04
ETOT 9 -2.0947741294791 -1.731E-05 5.211E-09 1.341E-04
ETOT 10 -2.0947805239828 -6.395E-06 9.883E-11 1.900E-05
ETOT 11 -2.0947842840184 -3.760E-06 4.372E-09 5.467E-07
ETOT 12 -2.0947852789896 -9.950E-07 6.448E-09 5.453E-08
ETOT 13 -2.0947846120279 6.670E-07 1.476E-08 2.945E-08
ETOT 14 -2.0947842238779 3.882E-07 3.404E-08 1.083E-08
ETOT 15 -2.0947838677430 3.561E-07 7.864E-08 1.230E-06
ETOT 16 -2.0947836297058 2.380E-07 1.811E-07 1.256E-07
ETOT 17 -2.0947831852343 4.445E-07 4.172E-07 1.110E-08
ETOT 18 -2.0947830234329 1.618E-07 9.591E-07 1.563E-08
ETOT 19 -2.0947829823834 4.105E-08 2.193E-06 1.190E-08
ETOT 20 -2.0947829576790 2.470E-08 4.951E-06 2.258E-08
ETOT 21 -2.0947829448149 1.286E-08 1.085E-05 2.581E-09
ETOT 22 -2.0947829959216 -5.111E-08 2.218E-05 7.427E-09
ETOT 23 -2.0947830112151 -1.529E-08 3.862E-05 3.691E-08
ETOT 24 -2.0947830286125 -1.740E-08 4.920E-05 7.710E-09
ETOT 25 -2.0947830594245 -3.081E-08 4.037E-05 4.470E-10
ETOT 26 -2.0947830629087 -3.484E-09 2.234E-05 1.308E-10
ETOT 27 -2.0947830417919 2.112E-08 9.845E-06 3.466E-12
ETOT 28 -2.0947830307914 1.100E-08 3.922E-06 8.600E-10
ETOT 29 -2.0947830230604 7.731E-09 1.501E-06 5.263E-10
ETOT 30 -2.0947830098648 1.320E-08 5.652E-07 1.353E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.46277294E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.46277294E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.46277294E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 30 was not enough SCF cycles to converge;
maximum energy difference= 1.320E-08 exceeds toldfe= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 20, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.320E-08, res2: 1.353E-09, residm: 5.652E-07, diffor: null, }
etotal : -2.09478301E+00
entropy : 0.00000000E+00
fermie : 3.06500865E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.46277294E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.46277294E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.46277294E-04, ]
pressure_GPa: -1.0188E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86172320
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.399E-09; max= 56.518E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS20_EIG
Fermi (or HOMO) energy (hartree) = 0.30650 Average Vxc (hartree)= -0.05131
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.32278 0.69467 0.78333
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 20, }
comment : Components of total free energy in Hartree
kinetic : 8.76648611792012E-01
hartree : 3.22633422147262E-03
xc : -1.28003120702722E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45162188650189E-01
non_local_psp+x : -3.05493243987309E-01
internal : -2.08695470412966E+00
'-kT*entropy' : -7.82830573511413E-03
total_energy : -2.09478300986477E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 20, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 7.52460920134424E-02
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 7.16294644187047E-01
internal : -2.08695473790281E+00
'-kT*entropy' : -7.82830573511413E-03
total_energy_dc : -2.09478304363792E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.46277294E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.46277294E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.46277294E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0188E+01 GPa]
- sigma(1 1)= 1.01878280E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.01878280E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.01878280E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0779514121194 -2.078E+00 2.206E-08 6.452E-13
ETOT 2 -2.0779514121194 5.773E-15 1.690E-09 1.022E-14
ETOT 3 -2.0779514121194 -5.329E-15 4.055E-10 3.947E-16
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.13461135E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.13461135E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.13461135E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -5.329E-15, res2: 3.947E-16, residm: 4.055E-10, diffor: null, }
etotal : -2.07795141E+00
entropy : 0.00000000E+00
fermie : 3.54196996E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.13461135E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.13461135E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.13461135E-04, ]
pressure_GPa: -6.2802E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88081772
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.532E-12; max= 40.550E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.35420 Average Vxc (hartree)= -0.34436
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.01687 0.62318 0.62318
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 8.97621466930153E-01
hartree : 4.73058853388093E-03
xc : -8.07865742066001E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.44984772241895E-01
non_local_psp : 3.71921853742328E-01
internal : -2.06710253472104E+00
'-kT*entropy' : -1.08488773983425E-02
total_energy : -2.07795141211939E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 21, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.71960040360295E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 2.39432898976226E-01
internal : -2.06710253476678E+00
'-kT*entropy' : -1.08488773983425E-02
total_energy_dc : -2.07795141216512E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.13461135E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.13461135E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.13461135E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.2802E+00 GPa]
- sigma(1 1)= 6.28024237E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.28024237E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.28024237E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0823655451193 -2.082E+00 2.237E-09 1.064E-02
ETOT 2 -2.0824525431359 -8.700E-05 1.756E-12 8.942E-04
ETOT 3 -2.0824585547244 -6.012E-06 3.245E-09 8.463E-06
ETOT 4 -2.0824642138321 -5.659E-06 7.020E-11 1.829E-07
ETOT 5 -2.0824638523372 3.615E-07 4.069E-12 6.293E-09
ETOT 6 -2.0824637207842 1.316E-07 1.068E-10 1.669E-10
ETOT 7 -2.0824636907575 3.003E-08 4.485E-11 2.031E-11
ETOT 8 -2.0824636886627 2.095E-09 2.154E-11 2.806E-13
ETOT 9 -2.0824636868906 1.772E-09 1.145E-11 9.403E-15
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.772E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.64764583E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.64764583E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64764583E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.772E-09, res2: 9.403E-15, residm: 1.145E-11, diffor: null, }
etotal : -2.08246369E+00
entropy : 0.00000000E+00
fermie : 3.42395924E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.64764583E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.64764583E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.64764583E-04, ]
pressure_GPa: -7.7896E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87405091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 64.654E-14; max= 11.451E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.34240 Average Vxc (hartree)= -0.24687
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.09638 0.67646 0.67646
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 8.87038433781294E-01
hartree : 3.91025294972657E-03
xc : -5.80309347990727E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45442705473676E-01
non_local_psp+x : 1.47694583588819E-01
internal : -2.07471884630051E+00
'-kT*entropy' : -7.74484059010550E-03
total_energy : -2.08246368689062E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 22, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.05957557017712E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.97819070810955E-01
internal : -2.07471884627463E+00
'-kT*entropy' : -7.74484059010550E-03
total_energy_dc : -2.08246368686474E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.64764583E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.64764583E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64764583E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.7896E+00 GPa]
- sigma(1 1)= 7.78964166E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.78964166E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.78964166E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0938762627167 -2.094E+00 6.322E-10 2.422E-01
ETOT 2 -2.0942677081376 -3.914E-04 5.600E-11 2.990E-02
ETOT 3 -2.0944845144063 -2.168E-04 4.768E-07 1.957E-03
ETOT 4 -2.0946424825287 -1.580E-04 6.171E-07 3.178E-04
ETOT 5 -2.0946830090773 -4.053E-05 2.085E-07 3.818E-05
ETOT 6 -2.0947187093742 -3.570E-05 1.174E-07 1.197E-04
ETOT 7 -2.0947402501686 -2.154E-05 1.534E-07 1.402E-03
ETOT 8 -2.0947565696335 -1.632E-05 1.268E-08 1.522E-04
ETOT 9 -2.0947738821458 -1.731E-05 5.211E-09 1.341E-04
ETOT 10 -2.0947802766569 -6.395E-06 9.883E-11 1.900E-05
ETOT 11 -2.0947840366993 -3.760E-06 4.372E-09 5.467E-07
ETOT 12 -2.0947850316708 -9.950E-07 6.448E-09 5.453E-08
ETOT 13 -2.0947843647119 6.670E-07 1.476E-08 2.945E-08
ETOT 14 -2.0947839765653 3.881E-07 3.404E-08 1.083E-08
ETOT 15 -2.0947836204279 3.561E-07 7.864E-08 1.230E-06
ETOT 16 -2.0947833823916 2.380E-07 1.811E-07 1.255E-07
ETOT 17 -2.0947829379324 4.445E-07 4.172E-07 1.109E-08
ETOT 18 -2.0947827761368 1.618E-07 9.591E-07 1.562E-08
ETOT 19 -2.0947827350928 4.104E-08 2.193E-06 1.189E-08
ETOT 20 -2.0947827103912 2.470E-08 4.951E-06 2.257E-08
ETOT 21 -2.0947826975300 1.286E-08 1.085E-05 2.579E-09
ETOT 22 -2.0947827486246 -5.109E-08 2.218E-05 7.419E-09
ETOT 23 -2.0947827639113 -1.529E-08 3.862E-05 3.685E-08
ETOT 24 -2.0947827812990 -1.739E-08 4.920E-05 7.701E-09
ETOT 25 -2.0947828120801 -3.078E-08 4.037E-05 4.465E-10
ETOT 26 -2.0947828155600 -3.480E-09 2.234E-05 1.307E-10
ETOT 27 -2.0947827944583 2.110E-08 9.845E-06 3.495E-12
ETOT 28 -2.0947827834663 1.099E-08 3.922E-06 8.592E-10
ETOT 29 -2.0947827757429 7.723E-09 1.501E-06 5.257E-10
ETOT 30 -2.0947827625543 1.319E-08 5.652E-07 1.352E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.46276341E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.46276341E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.46276341E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 30 was not enough SCF cycles to converge;
maximum energy difference= 1.319E-08 exceeds toldfe= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.319E-08, res2: 1.352E-09, residm: 5.652E-07, diffor: null, }
etotal : -2.09478276E+00
entropy : 0.00000000E+00
fermie : 3.06500988E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.46276341E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.46276341E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.46276341E-04, ]
pressure_GPa: -1.0188E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86172323
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.399E-09; max= 56.518E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS23_EIG
Fermi (or HOMO) energy (hartree) = 0.30650 Average Vxc (hartree)= -0.05131
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.32278 0.69467 0.78333
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 8.76648629057087E-01
hartree : 3.22633481240114E-03
xc : -1.28002858473281E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45162186844932E-01
non_local_psp+x : -3.05493275521035E-01
internal : -2.08695445738319E+00
'-kT*entropy' : -7.82830517109289E-03
total_energy : -2.09478276255429E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 23, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 7.52464345830729E-02
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 7.16294548373250E-01
internal : -2.08695449114698E+00
'-kT*entropy' : -7.82830517109289E-03
total_energy_dc : -2.09478279631807E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.46276341E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.46276341E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.46276341E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0188E+01 GPa]
- sigma(1 1)= 1.01878000E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.01878000E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.01878000E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 24 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 24, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0779511729622 -2.078E+00 2.206E-08 8.126E-13
ETOT 2 -2.0779511729622 2.665E-15 1.690E-09 6.176E-15
ETOT 3 -2.0779511729622 -5.329E-15 4.055E-10 1.080E-16
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.13460087E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.13460087E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.13460087E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 24, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -5.329E-15, res2: 1.080E-16, residm: 4.055E-10, diffor: null, }
etotal : -2.07795117E+00
entropy : 0.00000000E+00
fermie : 3.54197117E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.13460087E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.13460087E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.13460087E-04, ]
pressure_GPa: -6.2802E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88081777
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.532E-12; max= 40.550E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS24_EIG
Fermi (or HOMO) energy (hartree) = 0.35420 Average Vxc (hartree)= -0.34436
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.01687 0.62318 0.62318
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 24, }
comment : Components of total free energy in Hartree
kinetic : 8.97621502069256E-01
hartree : 4.73059188651476E-03
xc : -8.07865507480855E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.44984751463488E-01
non_local_psp : 3.71921840699907E-01
internal : -2.06710229546499E+00
'-kT*entropy' : -1.08488774972350E-02
total_energy : -2.07795117296222E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 24, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.71960386290301E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 2.39432792341645E-01
internal : -2.06710229547135E+00
'-kT*entropy' : -1.08488774972350E-02
total_energy_dc : -2.07795117296859E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.13460087E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.13460087E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.13460087E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.2802E+00 GPa]
- sigma(1 1)= 6.28021154E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.28021154E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.28021154E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 25 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 25, }
dimensions: {natom: 1, nkpt: 6, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.02508
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 78.656 78.566
================================================================================
--- !BeginCycle
iteration_state: {dtset: 25, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0810866176335 -2.081E+00 9.710E-10 4.996E-03
ETOT 2 -2.0811900466813 -1.034E-04 5.604E-12 3.747E-04
ETOT 3 -2.0811912369674 -1.190E-06 3.666E-09 1.474E-06
ETOT 4 -2.0811937690133 -2.532E-06 2.362E-10 9.118E-08
ETOT 5 -2.0811935538518 2.152E-07 1.202E-11 2.057E-09
ETOT 6 -2.0811934586008 9.525E-08 9.455E-13 4.880E-11
ETOT 7 -2.0811934379498 2.065E-08 3.550E-13 1.174E-11
ETOT 8 -2.0811934348753 3.074E-09 2.630E-13 5.232E-13
ETOT 9 -2.0811934338009 1.074E-09 1.775E-13 7.438E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.074E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.53637349E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.53637349E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.53637349E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 25, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.074E-09, res2: 7.438E-14, residm: 1.775E-13, diffor: null, }
etotal : -2.08119343E+00
entropy : 0.00000000E+00
fermie : 3.46025307E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.53637349E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.53637349E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.53637349E-04, ]
pressure_GPa: -7.4623E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87560508
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.854E-15; max= 17.750E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t72o_DS25_EIG
Fermi (or HOMO) energy (hartree) = 0.34603 Average Vxc (hartree)= -0.27127
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 3, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.06805 0.66313 0.66313
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 25, }
comment : Components of total free energy in Hartree
kinetic : 8.89102597736149E-01
hartree : 4.06027889570367E-03
xc : -6.37065933318860E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
local_psp : 3.45483204719792E-01
non_local_psp+x : 2.03949829721032E-01
internal : -2.07296549634948E+00
'-kT*entropy' : -8.22793745145209E-03
total_energy : -2.08119343380093E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 25, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 4.47425054766873E-01
Ewald energy : -2.71472096493581E+00
psp_core : -1.63774509167489E-01
xc_dc : 3.58104922384979E-01
internal : -2.07296549695145E+00
'-kT*entropy' : -8.22793745145209E-03
total_energy_dc : -2.08119343440290E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.53637349E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.53637349E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.53637349E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.4623E+00 GPa]
- sigma(1 1)= 7.46226720E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.46226720E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.46226720E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
ecut 6.00000000E+00 Hartree
etotal1 -2.0779514121E+00
etotal2 -2.0779511730E+00
etotal3 -2.0955386729E+00
etotal4 -2.0969553242E+00
etotal5 -2.0968944630E+00
etotal6 -2.1231167250E+00
etotal7 -2.0883902563E+00
etotal8 -2.0811934338E+00
etotal9 -2.0811931917E+00
etotal10 -2.0824639298E+00
etotal11 -2.0824636869E+00
etotal12 -2.0522404400E+00
etotal13 -1.9668879786E+00
etotal14 -2.1231166921E+00
etotal15 -3.9340102988E+02
etotal16 -2.0775493956E+00
etotal17 -2.0776502878E+00
etotal18 -2.0955386729E+00
etotal19 -2.0824639298E+00
etotal20 -2.0947830099E+00
etotal21 -2.0779514121E+00
etotal22 -2.0824636869E+00
etotal23 -2.0947827626E+00
etotal24 -2.0779511730E+00
etotal25 -2.0811934338E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart10 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart13 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart14 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart15 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart16 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart17 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart18 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart19 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart20 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart21 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart23 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart24 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart25 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
fockdownsampling 2 2 2
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
getwfk8 1
getwfk9 1
getwfk10 1
getwfk11 1
getwfk12 1
getwfk13 1
getwfk14 1
getwfk15 1
getwfk16 1
getwfk17 1
getwfk18 1
getwfk19 1
getwfk20 1
getwfk21 1
getwfk22 1
getwfk23 1
getwfk24 1
getwfk25 1
hyb_mixing 1 -9.9900000000E+02
hyb_mixing 2 -9.9900000000E+02
hyb_mixing 3 0.0000000000E+00
hyb_mixing 4 0.0000000000E+00
hyb_mixing 5 0.0000000000E+00
hyb_mixing 6 0.0000000000E+00
hyb_mixing 7 0.0000000000E+00
hyb_mixing 8 2.5000000000E-01
hyb_mixing 9 2.5000000000E-01
hyb_mixing 10 3.3333333333E-01
hyb_mixing 11 3.3333333333E-01
hyb_mixing 12 2.0000000000E-01
hyb_mixing 13 1.0000000000E+00
hyb_mixing 14 0.0000000000E+00
hyb_mixing 15 0.0000000000E+00
hyb_mixing 16 0.0000000000E+00
hyb_mixing 17 0.0000000000E+00
hyb_mixing 18 0.0000000000E+00
hyb_mixing 19 3.3333333333E-01
hyb_mixing 20 9.9999998000E-01
hyb_mixing 21 -0.0000000000E+00
hyb_mixing 22 3.3333333333E-01
hyb_mixing 23 1.0000000000E+00
hyb_mixing 24 -0.0000000000E+00
hyb_mixing 25 2.5000000000E-01
hyb_mixing_sr 1 -9.9900000000E+02
hyb_mixing_sr 2 -9.9900000000E+02
hyb_mixing_sr 3 2.5000000000E-01
hyb_mixing_sr 4 2.5000000000E-01
hyb_mixing_sr 5 2.5000000000E-01
hyb_mixing_sr 6 2.5000000000E-01
hyb_mixing_sr 7 2.5000000000E-01
hyb_mixing_sr 8 0.0000000000E+00
hyb_mixing_sr 9 0.0000000000E+00
hyb_mixing_sr 10 0.0000000000E+00
hyb_mixing_sr 11 0.0000000000E+00
hyb_mixing_sr 12 0.0000000000E+00
hyb_mixing_sr 13 0.0000000000E+00
hyb_mixing_sr 14 2.5000000000E-01
hyb_mixing_sr 15 2.5000000000E-01
hyb_mixing_sr 16 2.0000000000E-08
hyb_mixing_sr 17 2.5000000000E-01
hyb_mixing_sr 18 2.5000000000E-01
hyb_mixing_sr 19 0.0000000000E+00
hyb_mixing_sr 20 0.0000000000E+00
hyb_mixing_sr 21 0.0000000000E+00
hyb_mixing_sr 22 0.0000000000E+00
hyb_mixing_sr 23 0.0000000000E+00
hyb_mixing_sr 24 0.0000000000E+00
hyb_mixing_sr 25 0.0000000000E+00
hyb_range_dft 1 -9.9900000000E+02
hyb_range_dft 2 -9.9900000000E+02
hyb_range_dft 3 1.1000000000E-01
hyb_range_dft 4 1.0583500000E-01
hyb_range_dft 5 1.0600000000E-01
hyb_range_dft 6 1.8898815748E-01
hyb_range_dft 7 1.5875310000E-01
hyb_range_dft 8 0.0000000000E+00
hyb_range_dft 9 0.0000000000E+00
hyb_range_dft 10 0.0000000000E+00
hyb_range_dft 11 0.0000000000E+00
hyb_range_dft 12 0.0000000000E+00
hyb_range_dft 13 0.0000000000E+00
hyb_range_dft 14 1.8898800000E-01
hyb_range_dft 15 1.0000000000E-03
hyb_range_dft 16 1.1000000000E-01
hyb_range_dft 17 5.0000000000E+00
hyb_range_dft 18 1.1000000000E-01
hyb_range_dft 19 0.0000000000E+00
hyb_range_dft 20 0.0000000000E+00
hyb_range_dft 21 0.0000000000E+00
hyb_range_dft 22 0.0000000000E+00
hyb_range_dft 23 0.0000000000E+00
hyb_range_dft 24 0.0000000000E+00
hyb_range_dft 25 0.0000000000E+00
hyb_range_fock1 -9.9900000000E+02
hyb_range_fock2 -9.9900000000E+02
hyb_range_fock3 1.1000000000E-01
hyb_range_fock4 1.0583500000E-01
hyb_range_fock5 1.0600000000E-01
hyb_range_fock6 1.0606601718E-01
hyb_range_fock7 1.5875310000E-01
hyb_range_fock8 0.0000000000E+00
hyb_range_fock9 0.0000000000E+00
hyb_range_fock10 0.0000000000E+00
hyb_range_fock11 0.0000000000E+00
hyb_range_fock12 0.0000000000E+00
hyb_range_fock13 0.0000000000E+00
hyb_range_fock14 1.0606600000E-01
hyb_range_fock15 1.0000000000E-03
hyb_range_fock16 1.1000000000E-01
hyb_range_fock17 5.0000000000E+00
hyb_range_fock18 1.1000000000E-01
hyb_range_fock19 0.0000000000E+00
hyb_range_fock20 0.0000000000E+00
hyb_range_fock21 0.0000000000E+00
hyb_range_fock22 0.0000000000E+00
hyb_range_fock23 0.0000000000E+00
hyb_range_fock24 0.0000000000E+00
hyb_range_fock25 0.0000000000E+00
istwfk1 0 0 7 0 3 2
istwfk2 0 0 7 0 3 2
istwfk3 0 0 1 0 1 1
istwfk4 0 0 1 0 1 1
istwfk5 0 0 1 0 1 1
istwfk6 0 0 1 0 1 1
istwfk7 0 0 1 0 1 1
istwfk8 0 0 1 0 1 1
istwfk9 0 0 1 0 1 1
istwfk10 0 0 1 0 1 1
istwfk11 0 0 1 0 1 1
istwfk12 0 0 1 0 1 1
istwfk13 0 0 1 0 1 1
istwfk14 0 0 1 0 1 1
istwfk15 0 0 1 0 1 1
istwfk16 0 0 1 0 1 1
istwfk17 0 0 1 0 1 1
istwfk18 0 0 1 0 1 1
istwfk19 0 0 1 0 1 1
istwfk20 0 0 1 0 1 1
istwfk21 0 0 1 0 1 1
istwfk22 0 0 1 0 1 1
istwfk23 0 0 1 0 1 1
istwfk24 0 0 1 0 1 1
istwfk25 0 0 1 0 1 1
ixc1 11
ixc2 -130101
ixc3 -428
ixc4 -428
ixc5 -428
ixc6 -427
ixc7 -427
ixc8 41
ixc9 -406
ixc10 42
ixc11 -456
ixc12 -402
ixc13 40
ixc14 -428
ixc15 -428
ixc16 -428
ixc17 -428
ixc18 -427
ixc19 41
ixc20 41
ixc21 41
ixc22 -406
ixc23 -406
ixc24 -406
ixc25 41
jdtset 1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
21 22 23 24 25
kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf3 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf4 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf5 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf6 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf7 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf8 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf9 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf10 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf11 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf12 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf13 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf14 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf15 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf16 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf17 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf18 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf19 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf20 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf21 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf22 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf23 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf24 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptns_hf25 5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.52000000E+01
P mkmem 6
natom 1
nband 3
nbandhf 3
ndtset 25
ngfft 12 12 12
nkpt 6
nkpthf 4
nstep1 30
nstep2 30
nstep3 30
nstep4 30
nstep5 30
nstep6 30
nstep7 30
nstep8 30
nstep9 30
nstep10 30
nstep11 30
nstep12 30
nstep13 30
nstep14 30
nstep15 21
nstep16 30
nstep17 30
nstep18 30
nstep19 30
nstep20 30
nstep21 30
nstep22 30
nstep23 30
nstep24 30
nstep25 30
nsym 48
ntypat 1
occ1 2.000000 0.000000 0.000000
2.000000 0.171481 0.000798
1.999972 1.977047 0.000000
1.843189 1.843189 0.980555
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ2 2.000000 0.000000 0.000000
2.000000 0.171481 0.000798
1.999972 1.977047 0.000000
1.843188 1.843188 0.980556
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ3 2.000000 0.000000 0.000000
2.000000 0.039095 0.000055
2.000000 2.000000 0.000000
1.868660 1.868660 1.184380
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ4 2.000000 0.000000 0.000000
2.000000 0.038190 0.000053
2.000000 2.000000 0.000000
1.868864 1.868864 1.185785
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ5 2.000000 0.000000 0.000000
2.000000 0.038223 0.000053
2.000000 2.000000 0.000000
1.868857 1.868857 1.185734
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ6 2.000000 0.000000 0.000000
2.000000 0.038640 0.000053
2.000000 2.000000 0.000000
1.869958 1.869958 1.182698
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ7 2.000000 0.000000 0.000000
2.000000 0.060014 0.000117
2.000000 1.999821 0.000000
1.863030 1.863030 1.153767
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ8 2.000000 0.000000 0.000000
2.000000 0.047845 0.000077
1.999999 1.998179 0.000000
1.856320 1.856320 1.192427
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ9 2.000000 0.000000 0.000000
2.000000 0.047845 0.000077
1.999999 1.998179 0.000000
1.856320 1.856320 1.192427
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ10 2.000000 0.000000 0.000000
2.000000 0.026896 0.000028
2.000000 1.999243 0.000000
1.852132 1.852132 1.242266
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ11 2.000000 0.000000 0.000000
2.000000 0.026896 0.000028
2.000000 1.999243 0.000000
1.852133 1.852133 1.242266
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ12 2.000000 0.000000 0.000000
2.000000 0.080044 0.000149
1.999999 1.996962 0.000000
1.880704 1.880704 1.079724
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ13 2.000000 0.000000 0.000000
2.000000 0.000021 0.000000
2.000000 2.000000 0.000000
1.754652 1.754652 1.490654
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ14 2.000000 0.000000 0.000000
2.000000 0.038640 0.000053
2.000000 2.000000 0.000000
1.869958 1.869958 1.182698
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ15 2.000000 0.000000 0.000000
2.000000 0.035830 0.000048
2.000000 2.000000 0.000000
1.870502 1.870502 1.187242
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ16 2.000000 0.000000 0.000000
2.000000 0.167452 0.000792
1.999971 1.977266 0.000000
1.839450 1.839450 0.995994
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ17 2.000000 0.000000 0.000000
2.000000 0.167367 0.000793
1.999971 1.977290 0.000000
1.839368 1.839368 0.996313
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ18 2.000000 0.000000 0.000000
2.000000 0.039095 0.000055
2.000000 2.000000 0.000000
1.868660 1.868660 1.184380
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ19 2.000000 0.000000 0.000000
2.000000 0.026896 0.000028
2.000000 1.999243 0.000000
1.852132 1.852132 1.242266
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ20 2.000000 0.000000 0.000000
2.000000 0.000016 0.000000
2.000000 2.000000 0.000000
1.729755 1.729755 1.540457
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ21 2.000000 0.000000 0.000000
2.000000 0.171481 0.000798
1.999972 1.977047 0.000000
1.843188 1.843188 0.980557
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ22 2.000000 0.000000 0.000000
2.000000 0.026896 0.000028
2.000000 1.999243 0.000000
1.852133 1.852133 1.242266
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ23 2.000000 0.000000 0.000000
2.000000 0.000016 0.000000
2.000000 2.000000 0.000000
1.729756 1.729756 1.540456
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ24 2.000000 0.000000 0.000000
2.000000 0.171481 0.000798
1.999972 1.977047 0.000000
1.843188 1.843188 0.980556
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occ25 2.000000 0.000000 0.000000
2.000000 0.047845 0.000077
1.999999 1.998179 0.000000
1.856320 1.856320 1.192427
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
occopt 7
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
strten1 2.1345972423E-04 2.1345972423E-04 2.1345972423E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.1346008744E-04 2.1346008744E-04 2.1346008744E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 4.0532010559E-04 4.0532010559E-04 4.0532010559E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 4.2445646758E-04 4.2445646758E-04 4.2445646758E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 4.2364015305E-04 4.2364015305E-04 4.2364015305E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 4.5146864655E-04 4.5146864655E-04 4.5146864655E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 3.0628816636E-04 3.0628816636E-04 3.0628816636E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten8 2.5363734944E-04 2.5363734944E-04 2.5363734944E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten9 2.5363632795E-04 2.5363632795E-04 2.5363632795E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten10 2.6476559597E-04 2.6476559597E-04 2.6476559597E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten11 2.6476458299E-04 2.6476458299E-04 2.6476458299E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 2.1083966880E-04 2.1083966880E-04 2.1083966880E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten13 1.6549519816E-04 1.6549519816E-04 1.6549519816E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten14 4.5146866810E-04 4.5146866810E-04 4.5146866810E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten15 3.5663618831E+00 3.5663618831E+00 3.5663618831E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten16 2.2104868700E-04 2.2104868700E-04 2.2104868700E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten17 2.2184349300E-04 2.2184349300E-04 2.2184349300E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten18 4.0532010559E-04 4.0532010559E-04 4.0532010559E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten19 2.6476559597E-04 2.6476559597E-04 2.6476559597E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten20 3.4627729372E-04 3.4627729372E-04 3.4627729372E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 2.1346113539E-04 2.1346113539E-04 2.1346113539E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 2.6476458299E-04 2.6476458299E-04 2.6476458299E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten23 3.4627634149E-04 3.4627634149E-04 3.4627634149E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten24 2.1346008744E-04 2.1346008744E-04 2.1346008744E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten25 2.5363734944E-04 2.5363734944E-04 2.5363734944E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-08 Hartree
tsmear 4.00000000E-02 Hartree
typat 1
usefock1 0
usefock2 0
usefock3 1
usefock4 1
usefock5 1
usefock6 1
usefock7 1
usefock8 1
usefock9 1
usefock10 1
usefock11 1
usefock12 1
usefock13 1
usefock14 1
usefock15 1
usefock16 1
usefock17 1
usefock18 1
usefock19 1
usefock20 1
usefock21 1
usefock22 1
usefock23 1
usefock24 1
usefock25 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
znucl 13.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] 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
-
- [3] 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
-
- [4] 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:
-
- [5] 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= 6.5 wall= 13.2
================================================================================
Calculation completed.
.Delivered 490 WARNINGs and 141 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.5 wall= 13.2
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