scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v6/Refs/t22.abo

14569 lines
677 KiB
Plaintext
Raw Permalink Blame History

.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t22/t22.abi
- output file -> t22.abo
- root for input files -> t22i
- root for output files -> t22o
DATASET 1 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 20
mpw = 78 nfft = 1728 nkpt = 20
nimage = 6
================================================================================
P This job should need less than 1.052 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 2 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 20
mpw = 78 nfft = 1728 nkpt = 20
nimage = 6
================================================================================
P This job should need less than 1.052 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 3 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 20
mpw = 78 nfft = 1728 nkpt = 20
nimage = 6
================================================================================
P This job should need less than 1.052 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 4 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 20
mpw = 78 nfft = 1728 nkpt = 20
nimage = 6
================================================================================
P This job should need less than 1.052 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 5 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 20
mpw = 78 nfft = 1728 nkpt = 20
nimage = 11
================================================================================
P This job should need less than 1.052 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 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 3.0000000000E+00 3.0000000000E+00 3.0000000000E+00 Bohr
amu 1.00794000E+00 1.00794000E+00
dynimage1 1 1 1 1 1 1
dynimage2 1 1 1 1 1 1
dynimage3 1 1 1 1 1 1
dynimage4 0 1 1 1 1 0
dynimage5 0 1 1 1 1 1 1 1 1 1
0
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
getxred1 0
getxred2 0
getxred3 0
getxred4 0
getxred5 -1
iatfix 1
ionmov1 0
ionmov2 3
ionmov3 3
ionmov4 3
ionmov5 3
jdtset 1 2 3 4 5
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.20000000E+01
P mkmem 20
natfix 1
natom 2
nband 1
nconeq1 0
nconeq2 0
nconeq3 1
nconeq4 1
nconeq5 1
ndtset 5
ndynimage1 6
ndynimage2 6
ndynimage3 6
ndynimage4 4
ndynimage5 9
ngfft 12 12 12
nimage1 6
nimage2 6
nimage3 6
nimage4 6
nimage5 11
nkpt 20
nstep 20
nsym 2
ntime 20
ntypat 2
occ 2.000000
optforces 1
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 8
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
toldff 2.00000000E-06
tolmxf 2.00000000E-05
typat 1 2
wtatcon3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00
wtatcon4 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00
wtatcon5 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00
wtk 0.03125 0.03125 0.03125 0.03125 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.03125 0.03125 0.03125 0.03125
0.06250 0.06250
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 4.0583182222E-01 4.0583182222E-01
xangst_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 4.0583182222E-01 4.0583182222E-01
xangst_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 4.0583182222E-01 4.0583182222E-01
xangst_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 4.0583182222E-01 4.0583182222E-01
xangst_6img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.8341862035E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.3859221662E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 4.0583182222E-01 4.0583182222E-01
xangst_6img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581288E-01 4.0583182222E-01 4.0583182222E-01
xangst_7img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 4.0583182222E-01 4.0583182222E-01
xangst_8img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.4893940915E-01 4.0583182222E-01 4.0583182222E-01
xangst_9img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 4.0583182222E-01 4.0583182222E-01
xangst_10img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1041130054E+00 4.0583182222E-01 4.0583182222E-01
xangst_11img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.1352880000E-01 7.6691100000E-01 7.6691100000E-01
xcart_3img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2067644000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000000E+00 7.6691100000E-01 7.6691100000E-01
xcart_7img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 7.6691100000E-01 7.6691100000E-01
xcart_8img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7932356000E+00 7.6691100000E-01 7.6691100000E-01
xcart_9img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 7.6691100000E-01 7.6691100000E-01
xcart_10img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0864712000E+00 7.6691100000E-01 7.6691100000E-01
xcart_11img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 2.5563700000E-01 2.5563700000E-01
xred_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 2.5563700000E-01 2.5563700000E-01
xred_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 2.5563700000E-01 2.5563700000E-01
xred_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 2.5563700000E-01 2.5563700000E-01
xred_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 2.5563700000E-01 2.5563700000E-01
xred_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 2.5563700000E-01 2.5563700000E-01
xred_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 2.5563700000E-01 2.5563700000E-01
xred_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 2.5563700000E-01 2.5563700000E-01
xred_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 2.5563700000E-01 2.5563700000E-01
xred_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 2.5563700000E-01 2.5563700000E-01
xred_3img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 2.5563700000E-01 2.5563700000E-01
xred_4img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 2.5563700000E-01 2.5563700000E-01
xred_6img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
xred5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0450960000E-01 2.5563700000E-01 2.5563700000E-01
xred_3img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 2.5563700000E-01 2.5563700000E-01
xred_4img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0225480000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 2.5563700000E-01 2.5563700000E-01
xred_6img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 2.5563700000E-01 2.5563700000E-01
xred_7img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 2.5563700000E-01 2.5563700000E-01
xred_8img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.9774520000E-01 2.5563700000E-01 2.5563700000E-01
xred_9img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 2.5563700000E-01 2.5563700000E-01
xred_10img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.9549040000E-01 2.5563700000E-01 2.5563700000E-01
xred_11img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
znucl 1.00000 1.00000
================================================================================
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
================================================================================
IMAGE COPY FOR 1 TIME STEP
================================================================================
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
1.67948119E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.104E-03 4.104E-03
ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.989E-03 1.145E-04
ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.432E-05 3.023E-05
ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06
ETOT 5 -1.0614840094725 -4.391E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06
ETOT 6 -1.0614840094725 -2.442E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.442E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ]
- [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ]
- [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ]
- [ -2.36279750E-06, -2.36279995E-06, -2.36279995E-06, ]
force_length_stats: {min: 4.09248814E-06, max: 4.09248814E-06, mean: 4.09248814E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.255637000000 0.255637000000 0.255637000000
rms dE/dt= 7.0884E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 -0.000007088420 -0.000007088429 -0.000007088429
2 0.000007088365 0.000007088371 0.000007088371
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.40583182221697 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.00000236279750 0.00000236279995 0.00000236279995
2 -0.00000236279750 -0.00000236279995 -0.00000236279995
frms,max,avg= 2.3627991E-06 2.3627999E-06 9.282E-12 9.561E-12 9.561E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00012149992214 0.00012150004811 0.00012150004811
2 -0.00012149992214 -0.00012150004811 -0.00012150004811
frms,max,avg= 1.2150001E-04 1.2150005E-04 4.773E-10 4.917E-10 4.917E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44462
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327661040E+00
hartree : 1.05641568140405E-01
xc : -7.93850350856755E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198365695E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947253E+00
total_energy_eV : -2.88844488430088E+01
band_energy : -1.80523037287060E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00
- sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 2.489E-02 2.489E-02
ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 3.204E-03 2.168E-02
ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 1.573E-04 2.153E-02
ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 1.945E-05 2.151E-02
ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 2.151E-02
ETOT 6 -1.0576533531484 -4.441E-15 1.159E-17 1.602E-15 6.185E-09 2.151E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.441E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ]
- [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ -2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.267E-19; max= 11.589E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.353382200000 0.255637000000 0.255637000000
rms dE/dt= 5.6577E-02; max dE/dt= 6.4523E-02; dE/dt below (all hartree)
1 -0.064522696091 -0.052152249460 -0.052152249460
2 0.064522696209 0.052152249465 0.052152249465
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.56100541848418 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.02150756538336 0.01738408315409 0.01738408315409
2 -0.02150756538336 -0.01738408315409 -0.01738408315409
frms,max,avg= 1.8859021E-02 2.1507565E-02 -1.977E-11 -8.768E-13 -8.768E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 1.10596338625382 0.89392542248830 0.89392542248830
2 -1.10596338625382 -0.89392542248830 -0.89392542248830
frms,max,avg= 9.6976979E-01 1.1059634E+00 -1.017E-09 -4.509E-11 -4.509E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29745 Average Vxc (hartree)= -0.45435
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43536
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.32668004160786E+00
hartree : 7.70496124912696E-02
xc : -7.76373752375019E-01
Ewald energy : -1.08797538150788E+00
psp_core : 6.22030071870939E-03
local_psp : -6.03254174083316E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05765335314837E+00
total_energy_eV : -2.87802113833365E+01
band_energy : -1.37188143612537E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4890E+02 GPa]
- sigma(1 1)= -1.33057136E+02 sigma(3 2)= 9.92887689E+00
- sigma(2 2)= -1.56827046E+02 sigma(3 1)= 1.18882113E+01
- sigma(3 3)= -1.56827046E+02 sigma(2 1)= 1.18882113E+01
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 1.440E-03 1.856E-02
ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 8.822E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 3.944E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02
ETOT 6 -1.0519922299248 -4.441E-16 5.974E-18 3.005E-15 7.721E-09 1.860E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.721E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.441E-16, res2: 3.005E-15, residm: 5.974E-18, diffor: 7.721E-09, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269192E-03, 2.29985972E-04, 2.29985972E-04, ]
- [ 2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ]
- [ 2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ]
- [ -1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ]
force_length_stats: {min: 2.90610731E-02, max: 2.90610731E-02, mean: 2.90610731E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968513
2 2.00000 2.43087627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.927E-19; max= 59.743E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.451127400000 0.255637000000 0.255637000000
rms dE/dt= 5.0335E-02; max dE/dt= 5.5814E-02; dE/dt below (all hartree)
1 -0.037020216219 -0.055814054434 -0.055814054434
2 0.037020216215 0.055814054435 0.055814054435
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71617901475139 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.01234007207231 0.01860468481145 0.01860468481145
2 -0.01234007207231 -0.01860468481145 -0.01860468481145
frms,max,avg= 1.6778418E-02 1.8604685E-02 5.796E-13 -1.300E-13 -1.300E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.63455196589909 0.95669127804603 0.95669127804603
2 -0.63455196589909 -0.95669127804603 -0.95669127804603
frms,max,avg= 8.6278089E-01 9.5669128E-01 2.980E-11 -6.685E-12 -6.685E-12 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31629 Average Vxc (hartree)= -0.45753
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43095
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.28169939424061E+00
hartree : 5.85257311898076E-02
xc : -7.64948732287524E-01
Ewald energy : -1.12223048054044E+00
psp_core : 6.22030071870939E-03
local_psp : -5.11258443245938E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05199222992477E+00
total_energy_eV : -2.86261643862204E+01
band_energy : -1.12125686571618E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa]
- sigma(1 1)= -1.05406418E+02 sigma(3 2)= 1.03043550E+01
- sigma(2 2)= -1.59405927E+02 sigma(3 1)= 6.76641976E+00
- sigma(3 3)= -1.59405927E+02 sigma(2 1)= 6.76641976E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 1.429E-03 1.856E-02
ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 8.830E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 3.941E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02
ETOT 6 -1.0519922299248 -1.332E-15 6.027E-18 3.041E-15 7.661E-09 1.860E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.661E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-15, res2: 3.041E-15, residm: 6.027E-18, diffor: 7.661E-09, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269192E-03, -2.29985972E-04, -2.29985972E-04, ]
- [ -2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ]
- [ -2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ]
- [ 1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ]
force_length_stats: {min: 2.90610732E-02, max: 2.90610732E-02, mean: 2.90610732E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968513
2 2.00000 2.43087627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.621E-19; max= 60.267E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.548872600000 0.255637000000 0.255637000000
rms dE/dt= 5.0335E-02; max dE/dt= 5.5814E-02; dE/dt below (all hartree)
1 0.037020216238 -0.055814054461 -0.055814054461
2 -0.037020216214 0.055814054433 0.055814054433
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87135261101861 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.01234007207543 0.01860468481556 0.01860468481556
2 0.01234007207543 -0.01860468481556 -0.01860468481556
frms,max,avg= 1.6778418E-02 1.8604685E-02 -4.040E-12 4.687E-12 4.687E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.63455196605913 0.95669127825694 0.95669127825694
2 0.63455196605913 -0.95669127825694 -0.95669127825694
frms,max,avg= 8.6278089E-01 9.5669128E-01 -2.077E-10 2.410E-10 2.410E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31629 Average Vxc (hartree)= -0.45753
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43128
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.28169939424912E+00
hartree : 5.85257311919909E-02
xc : -7.64948732289045E-01
Ewald energy : -1.12223048054044E+00
psp_core : 6.22030071870939E-03
local_psp : -5.11258443255105E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05199222992477E+00
total_energy_eV : -2.86261643862204E+01
band_energy : -1.12125686592313E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4141E+02 GPa]
- sigma(1 1)= -1.05406418E+02 sigma(3 2)= 1.03043550E+01
- sigma(2 2)= -1.59405927E+02 sigma(3 1)= -6.76641976E+00
- sigma(3 3)= -1.59405927E+02 sigma(2 1)= -6.76641976E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 2.488E-02 2.488E-02
ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 3.194E-03 2.168E-02
ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 1.574E-04 2.153E-02
ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 1.943E-05 2.151E-02
ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 2.151E-02
ETOT 6 -1.0576533531484 -3.775E-15 1.154E-17 1.552E-15 6.162E-09 2.151E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ]
- [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ 2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.175E-19; max= 11.543E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.646617800000 0.255637000000 0.255637000000
rms dE/dt= 5.6577E-02; max dE/dt= 6.4523E-02; dE/dt below (all hartree)
1 0.064522696134 -0.052152249473 -0.052152249473
2 -0.064522696223 0.052152249450 0.052152249450
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.02652620728582 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.02150756539294 0.01738408315374 0.01738408315374
2 0.02150756539294 -0.01738408315374 -0.01738408315374
frms,max,avg= 1.8859021E-02 2.1507565E-02 1.480E-11 3.829E-12 3.829E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.10596338674641 0.89392542247047 0.89392542247047
2 1.10596338674641 -0.89392542247047 -0.89392542247047
frms,max,avg= 9.6976979E-01 1.1059634E+00 7.608E-10 1.969E-10 1.969E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29745 Average Vxc (hartree)= -0.45435
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43621
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.32668004161617E+00
hartree : 7.70496124941920E-02
xc : -7.76373752376889E-01
Ewald energy : -1.08797538150788E+00
psp_core : 6.22030071870939E-03
local_psp : -6.03254174092675E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05765335314837E+00
total_energy_eV : -2.87802113833364E+01
band_energy : -1.37188143632668E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4890E+02 GPa]
- sigma(1 1)= -1.33057136E+02 sigma(3 2)= 9.92887689E+00
- sigma(2 2)= -1.56827046E+02 sigma(3 1)= -1.18882113E+01
- sigma(3 3)= -1.56827046E+02 sigma(2 1)= -1.18882113E+01
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03
ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04
ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05
ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06
ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06
ETOT 6 -1.0614840094725 1.998E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.998E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ]
- [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ]
- [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ]
- [ 2.36279599E-06, -2.36279836E-06, -2.36279836E-06, ]
force_length_stats: {min: 4.09248544E-06, max: 4.09248544E-06, mean: 4.09248544E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.744363000000 0.255637000000 0.255637000000
rms dE/dt= 7.0884E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 0.000007088409 -0.000007088418 -0.000007088418
2 -0.000007088367 0.000007088373 0.000007088373
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.18169980355303 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.00000236279599 0.00000236279836 0.00000236279836
2 0.00000236279599 -0.00000236279836 -0.00000236279836
frms,max,avg= 2.3627976E-06 2.3627984E-06 -6.946E-12 7.505E-12 7.505E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00012149984458 0.00012149996649 0.00012149996649
2 0.00012149984458 -0.00012149996649 -0.00012149996649
frms,max,avg= 1.2149993E-04 1.2149997E-04 -3.572E-10 3.859E-10 3.859E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44565
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327659640E+00
hartree : 1.05641568135704E-01
xc : -7.93850350853778E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198349960E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947252E+00
total_energy_eV : -2.88844488430087E+01
band_energy : -1.80523037240384E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00
- sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
================================================================================
IMAGE COPY FOR 1 TIME STEP
================================================================================
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.104E-03 4.104E-03
ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.989E-03 1.145E-04
ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.432E-05 3.023E-05
ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06
ETOT 5 -1.0614840094725 -4.391E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06
ETOT 6 -1.0614840094725 -2.442E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.442E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ]
- [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ]
- [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ]
- [ -2.36279750E-06, -2.36279995E-06, -2.36279995E-06, ]
force_length_stats: {min: 4.09248814E-06, max: 4.09248814E-06, mean: 4.09248814E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.66911000000000E-01 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.55637000000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 2.36280E-06 (free atoms)
2.36279749583417E-06 2.36279994550986E-06 2.36279994550986E-06
-2.36279749583417E-06 -2.36279994550986E-06 -2.36279994550986E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.08839248750252E-06 -7.08839983652959E-06 -7.08839983652959E-06
7.08839248750252E-06 7.08839983652959E-06 7.08839983652959E-06
Total energy (etotal) [Ha]= -1.06148400947253E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.255637000000 0.255637000000 0.255637000000
rms dE/dt= 7.0884E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 -0.000007088420 -0.000007088429 -0.000007088429
2 0.000007088365 0.000007088371 0.000007088371
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.40583182221697 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.00000236279750 0.00000236279995 0.00000236279995
2 -0.00000236279750 -0.00000236279995 -0.00000236279995
frms,max,avg= 2.3627991E-06 2.3627999E-06 9.282E-12 9.561E-12 9.561E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00012149992214 0.00012150004811 0.00012150004811
2 -0.00012149992214 -0.00012150004811 -0.00012150004811
frms,max,avg= 1.2150001E-04 1.2150005E-04 4.773E-10 4.917E-10 4.917E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44462
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 1, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327661040E+00
hartree : 1.05641568140405E-01
xc : -7.93850350856755E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198365695E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947253E+00
total_energy_eV : -2.88844488430088E+01
band_energy : -1.80523037287060E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00
- sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 2.489E-02 2.489E-02
ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 3.204E-03 2.168E-02
ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 1.573E-04 2.153E-02
ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 1.945E-05 2.151E-02
ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 2.151E-02
ETOT 6 -1.0576533531484 -4.441E-15 1.159E-17 1.602E-15 6.185E-09 2.151E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.441E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ]
- [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ -2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.15076E-02 1.88590E-02 (free atoms)
2.15075653833556E-02 1.73840831540861E-02 1.73840831540861E-02
-2.15075653833556E-02 -1.73840831540861E-02 -1.73840831540861E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.45226961500669E-02 -5.21522494622584E-02 -5.21522494622584E-02
6.45226961500669E-02 5.21522494622584E-02 5.21522494622584E-02
Total energy (etotal) [Ha]= -1.05765335314837E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0586737153935 -1.059E+00 4.205E-10 2.613E-02 2.618E-03 1.918E-02
ETOT 2 -1.0586754891675 -1.774E-06 4.928E-13 1.399E-05 8.019E-04 1.998E-02
ETOT 3 -1.0586754943725 -5.205E-09 4.389E-11 8.425E-08 2.553E-05 2.001E-02
ETOT 4 -1.0586754944218 -4.923E-11 4.371E-13 4.206E-10 1.464E-06 2.001E-02
ETOT 5 -1.0586754944220 -2.887E-13 2.914E-15 1.652E-12 8.753E-08 2.001E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.753E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.66167928E-03 sigma(3 2)= 2.93563626E-04
sigma(2 2)= -5.38378205E-03 sigma(3 1)= 3.62511964E-04
sigma(3 3)= -5.38378205E-03 sigma(2 1)= 3.62511964E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.887E-13, res2: 1.652E-12, residm: 2.914E-15, diffor: 8.753E-08, }
etotal : -1.05867549E+00
entropy : 0.00000000E+00
fermie : 2.91627846E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.66167928E-03, 3.62511964E-04, 3.62511964E-04, ]
- [ 3.62511964E-04, -5.38378205E-03, 2.93563626E-04, ]
- [ 3.62511964E-04, 2.93563626E-04, -5.38378205E-03, ]
pressure_GPa: 1.5131E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4621E-01, 2.4984E-01, 2.4984E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.00077914E-02, 1.55901808E-02, 1.55901808E-02, ]
- [ -2.00077914E-02, -1.55901808E-02, -1.55901808E-02, ]
force_length_stats: {min: 2.97727928E-02, max: 2.97727928E-02, mean: 2.97727928E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40125964
2 2.00000 2.43418431
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.03863903461664E+00 7.49526916845914E-01 7.49526916845914E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.46213011538882E-01 2.49842305615305E-01 2.49842305615305E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.00078E-02 1.71893E-02 (free atoms)
2.00077913613151E-02 1.55901808484901E-02 1.55901808484901E-02
-2.00077913613151E-02 -1.55901808484901E-02 -1.55901808484901E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.00233740839454E-02 -4.67705425454702E-02 -4.67705425454702E-02
6.00233740839454E-02 4.67705425454702E-02 4.67705425454702E-02
Total energy (etotal) [Ha]= -1.05867549442205E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02214E-03
Relative =-9.65957E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613141348623 -1.061E+00 1.450E-08 4.041E-01 2.326E-02 4.307E-03
ETOT 2 -1.0613433854354 -2.925E-05 6.024E-11 2.777E-04 3.134E-03 1.502E-03
ETOT 3 -1.0613434468869 -6.145E-08 5.359E-10 1.149E-06 1.127E-04 1.389E-03
ETOT 4 -1.0613434472294 -3.425E-10 3.896E-12 3.807E-09 6.369E-06 1.383E-03
ETOT 5 -1.0613434472316 -2.242E-12 1.835E-14 1.085E-11 3.156E-07 1.383E-03
ETOT 6 -1.0613434472316 -1.776E-15 4.219E-17 2.744E-14 1.387E-08 1.383E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.387E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.63663358E-03 sigma(3 2)= -1.02500437E-04
sigma(2 2)= -5.74835274E-03 sigma(3 1)= -1.19389873E-04
sigma(3 3)= -5.74835274E-03 sigma(2 1)= -1.19389873E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.776E-15, res2: 2.744E-14, residm: 4.219E-17, diffor: 1.387E-08, }
etotal : -1.06134345E+00
entropy : 0.00000000E+00
fermie : 2.58555779E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.63663358E-03, -1.19389873E-04, -1.19389873E-04, ]
- [ -1.19389873E-04, -5.74835274E-03, -1.02500437E-04, ]
- [ -1.19389873E-04, -1.02500437E-04, -5.74835274E-03, ]
pressure_GPa: 1.6803E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.1107E-01, 2.2256E-01, 2.2256E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.07386703E-06, -1.38262142E-03, -1.38262142E-03, ]
- [ 3.07386703E-06, 1.38262142E-03, 1.38262142E-03, ]
force_length_stats: {min: 1.95532438E-03, max: 1.95532438E-03, mean: 1.95532438E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40668649
2 2.00000 2.45782822
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
9.33208415747615E-01 6.67668654111610E-01 6.67668654111610E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.11069471915872E-01 2.22556218037203E-01 2.22556218037203E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38262E-03 1.12891E-03 (free atoms)
-3.07386702759274E-06 -1.38262141807733E-03 -1.38262141807733E-03
3.07386702759274E-06 1.38262141807733E-03 1.38262141807733E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.22160108277822E-06 4.14786425423200E-03 4.14786425423200E-03
-9.22160108277822E-06 -4.14786425423200E-03 -4.14786425423200E-03
Total energy (etotal) [Ha]= -1.06134344723161E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.66795E-03
Relative =-2.51691E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613483592714 -1.061E+00 1.202E-11 5.266E-04 1.068E-03 1.065E-03
ETOT 2 -1.0613483756373 -1.637E-08 1.613E-15 3.695E-07 1.011E-04 9.715E-04
ETOT 3 -1.0613483757033 -6.598E-11 5.070E-13 4.394E-09 3.436E-06 9.683E-04
ETOT 4 -1.0613483757045 -1.269E-12 8.793E-15 1.108E-11 2.616E-07 9.681E-04
ETOT 5 -1.0613483757045 -5.773E-15 4.264E-17 4.248E-14 8.774E-09 9.681E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.774E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.60005261E-03 sigma(3 2)= -8.57420331E-05
sigma(2 2)= -5.73389394E-03 sigma(3 1)= -9.73729784E-05
sigma(3 3)= -5.73389394E-03 sigma(2 1)= -9.73729784E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.773E-15, res2: 4.248E-14, residm: 4.264E-17, diffor: 8.774E-09, }
etotal : -1.06134838E+00
entropy : 0.00000000E+00
fermie : 2.59643155E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.60005261E-03, -9.73729784E-05, -9.73729784E-05, ]
- [ -9.73729784E-05, -5.73389394E-03, -8.57420331E-05, ]
- [ -9.73729784E-05, -8.57420331E-05, -5.73389394E-03, ]
pressure_GPa: 1.6738E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.1177E-01, 2.2355E-01, 2.2355E-01, H]
cartesian_forces: # hartree/bohr
- [ 9.68069141E-04, -6.23303459E-04, -6.23303459E-04, ]
- [ -9.68069141E-04, 6.23303459E-04, 6.23303459E-04, ]
force_length_stats: {min: 1.30926402E-03, max: 1.30926402E-03, mean: 1.30926402E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40661583
2 2.00000 2.45830774
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
9.35317589915368E-01 6.70639975229359E-01 6.70639975229359E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.11772529971789E-01 2.23546658409786E-01 2.23546658409786E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.68069E-04 7.55904E-04 (free atoms)
9.68069140952593E-04 -6.23303459003709E-04 -6.23303459003709E-04
-9.68069140952593E-04 6.23303459003709E-04 6.23303459003709E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.90420742285778E-03 1.86991037701113E-03 1.86991037701113E-03
2.90420742285778E-03 -1.86991037701113E-03 -1.86991037701113E-03
Total energy (etotal) [Ha]= -1.06134837570454E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.92847E-06
Relative =-4.64361E-06
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613509958154 -1.061E+00 2.738E-12 1.495E-04 2.495E-04 1.197E-03
ETOT 2 -1.0613510015845 -5.769E-09 2.065E-15 1.412E-07 5.003E-05 1.203E-03
ETOT 3 -1.0613510016120 -2.757E-11 1.846E-13 1.819E-09 1.555E-06 1.203E-03
ETOT 4 -1.0613510016126 -5.176E-13 3.225E-15 3.367E-12 1.054E-07 1.203E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.054E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.59151943E-03 sigma(3 2)= -8.16087136E-05
sigma(2 2)= -5.72972387E-03 sigma(3 1)= -9.19454388E-05
sigma(3 3)= -5.72972387E-03 sigma(2 1)= -9.19454388E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.176E-13, res2: 3.367E-12, residm: 3.225E-15, diffor: 1.054E-07, }
etotal : -1.06135100E+00
entropy : 0.00000000E+00
fermie : 2.59934773E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.59151943E-03, -9.19454388E-05, -9.19454388E-05, ]
- [ -9.19454388E-05, -5.72972387E-03, -8.16087136E-05, ]
- [ -9.19454388E-05, -8.16087136E-05, -5.72972387E-03, ]
pressure_GPa: 1.6722E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.1150E-01, 2.2409E-01, 2.2409E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.20279635E-03, -4.25484363E-04, -4.25484363E-04, ]
- [ -1.20279635E-03, 4.25484363E-04, 4.25484363E-04, ]
force_length_stats: {min: 1.34491373E-03, max: 1.34491373E-03, mean: 1.34491373E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40646468
2 2.00000 2.45866007
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
9.34486772676787E-01 6.72283817929237E-01 6.72283817929237E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.11495590892262E-01 2.24094605976412E-01 2.24094605976412E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20280E-03 7.76486E-04 (free atoms)
1.20279635298148E-03 -4.25484363133999E-04 -4.25484363133999E-04
-1.20279635298148E-03 4.25484363133999E-04 4.25484363133999E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.60838905894443E-03 1.27645308940200E-03 1.27645308940200E-03
3.60838905894443E-03 -1.27645308940200E-03 -1.27645308940200E-03
Total energy (etotal) [Ha]= -1.06135100161256E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.62591E-06
Relative =-2.47412E-06
--- Iteration: ( 6/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613700011065 -1.061E+00 2.465E-10 1.206E-02 1.438E-03 2.050E-03
ETOT 2 -1.0613705466712 -5.456E-07 2.562E-13 1.163E-05 4.005E-04 2.281E-03
ETOT 3 -1.0613705490136 -2.342E-09 1.623E-11 1.504E-07 1.208E-05 2.286E-03
ETOT 4 -1.0613705490572 -4.355E-11 2.802E-13 3.114E-10 8.136E-07 2.285E-03
ETOT 5 -1.0613705490573 -1.352E-13 7.883E-16 9.648E-13 5.641E-08 2.285E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 5.641E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55577921E-03 sigma(3 2)= -6.12312989E-05
sigma(2 2)= -5.70504984E-03 sigma(3 1)= -6.57931739E-05
sigma(3 3)= -5.70504984E-03 sigma(2 1)= -6.57931739E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.352E-13, res2: 9.648E-13, residm: 7.883E-16, diffor: 5.641E-08, }
etotal : -1.06137055E+00
entropy : 0.00000000E+00
fermie : 2.61464940E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55577921E-03, -6.57931739E-05, -6.57931739E-05, ]
- [ -6.57931739E-05, -5.70504984E-03, -6.12312989E-05, ]
- [ -6.57931739E-05, -6.12312989E-05, -5.70504984E-03, ]
pressure_GPa: 1.6638E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.0733E-01, 2.2857E-01, 2.2857E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.28523971E-03, 5.98818381E-04, 5.98818381E-04, ]
- [ -2.28523971E-03, -5.98818381E-04, -5.98818381E-04, ]
force_length_stats: {min: 2.43710637E-03, max: 2.43710637E-03, mean: 2.43710637E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40498480
2 2.00000 2.45208364
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
9.22002073269504E-01 6.85717818521966E-01 6.85717818521966E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.07334024423168E-01 2.28572606173989E-01 2.28572606173989E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.28524E-03 1.40706E-03 (free atoms)
2.28523970922733E-03 5.98818380721128E-04 5.98818380721128E-04
-2.28523970922733E-03 -5.98818380721128E-04 -5.98818380721128E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.85571912768199E-03 -1.79645514216338E-03 -1.79645514216338E-03
6.85571912768199E-03 1.79645514216338E-03 1.79645514216338E-03
Total energy (etotal) [Ha]= -1.06137054905731E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.95474E-05
Relative =-1.84173E-05
--- Iteration: ( 7/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613935771786 -1.061E+00 5.827E-10 2.593E-02 1.280E-03 2.323E-03
ETOT 2 -1.0613948199369 -1.243E-06 7.710E-13 2.477E-05 5.313E-04 2.855E-03
ETOT 3 -1.0613948250358 -5.099E-09 4.038E-11 3.161E-07 1.474E-05 2.868E-03
ETOT 4 -1.0613948251281 -9.231E-11 5.981E-13 7.199E-10 9.895E-07 2.868E-03
ETOT 5 -1.0613948251284 -3.204E-13 1.618E-15 2.147E-12 8.259E-08 2.868E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.259E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54460259E-03 sigma(3 2)= -4.74658232E-05
sigma(2 2)= -5.68126582E-03 sigma(3 1)= -4.92609680E-05
sigma(3 3)= -5.68126582E-03 sigma(2 1)= -4.92609680E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.204E-13, res2: 2.147E-12, residm: 1.618E-15, diffor: 8.259E-08, }
etotal : -1.06139483E+00
entropy : 0.00000000E+00
fermie : 2.62591628E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54460259E-03, -4.92609680E-05, -4.92609680E-05, ]
- [ -4.92609680E-05, -5.68126582E-03, -4.74658232E-05, ]
- [ -4.92609680E-05, -4.74658232E-05, -5.68126582E-03, ]
pressure_GPa: 1.6581E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.9973E-01, 2.3446E-01, 2.3446E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.86808020E-03, 1.36360641E-03, 1.36360641E-03, ]
- [ -2.86808020E-03, -1.36360641E-03, -1.36360641E-03, ]
force_length_stats: {min: 3.45611472E-03, max: 3.45611472E-03, mean: 3.45611472E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40299573
2 2.00000 2.44841922
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
8.99186011123856E-01 7.03388905771344E-01 7.03388905771344E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.99728670374619E-01 2.34462968590448E-01 2.34462968590448E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.86808E-03 1.99539E-03 (free atoms)
2.86808020456356E-03 1.36360641084093E-03 1.36360641084093E-03
-2.86808020456356E-03 -1.36360641084093E-03 -1.36360641084093E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.60424061369069E-03 -4.09081923252279E-03 -4.09081923252279E-03
8.60424061369069E-03 4.09081923252279E-03 4.09081923252279E-03
Total energy (etotal) [Ha]= -1.06139482512842E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.42761E-05
Relative =-2.28721E-05
--- Iteration: ( 8/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614286872378 -1.061E+00 8.597E-10 6.237E-02 1.126E-03 2.489E-03
ETOT 2 -1.0614317032136 -3.016E-06 2.179E-12 6.062E-05 1.026E-03 2.775E-03
ETOT 3 -1.0614317156889 -1.248E-08 1.102E-10 7.437E-07 2.791E-05 2.803E-03
ETOT 4 -1.0614317159057 -2.168E-10 1.371E-12 1.851E-09 1.263E-06 2.803E-03
ETOT 5 -1.0614317159065 -8.191E-13 4.335E-15 5.344E-12 1.214E-07 2.803E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.214E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56625598E-03 sigma(3 2)= -4.29539775E-05
sigma(2 2)= -5.65792653E-03 sigma(3 1)= -4.45930830E-05
sigma(3 3)= -5.65792653E-03 sigma(2 1)= -4.45930830E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -8.191E-13, res2: 5.344E-12, residm: 4.335E-15, diffor: 1.214E-07, }
etotal : -1.06143172E+00
entropy : 0.00000000E+00
fermie : 2.63168488E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.56625598E-03, -4.45930830E-05, -4.45930830E-05, ]
- [ -4.45930830E-05, -5.65792653E-03, -4.29539775E-05, ]
- [ -4.45930830E-05, -4.29539775E-05, -5.65792653E-03, ]
pressure_GPa: 1.6556E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8585E-01, 2.4300E-01, 2.4300E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.80283029E-03, 1.80857248E-03, 1.80857248E-03, ]
- [ -2.80283029E-03, -1.80857248E-03, -1.80857248E-03, ]
force_length_stats: {min: 3.79443361E-03, max: 3.79443361E-03, mean: 3.79443361E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40056085
2 2.00000 2.43263316
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
8.57551886790647E-01 7.29005192530019E-01 7.29005192530019E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.85850628930216E-01 2.43001730843340E-01 2.43001730843340E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.80283E-03 2.19072E-03 (free atoms)
2.80283029011467E-03 1.80857247702094E-03 1.80857247702094E-03
-2.80283029011467E-03 -1.80857247702094E-03 -1.80857247702094E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.40849087034401E-03 -5.42571743106283E-03 -5.42571743106283E-03
8.40849087034401E-03 5.42571743106283E-03 5.42571743106283E-03
Total energy (etotal) [Ha]= -1.06143171590650E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.68908E-05
Relative =-3.47563E-05
--- Iteration: ( 9/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614645518804 -1.061E+00 9.797E-10 6.240E-02 2.312E-03 1.887E-03
ETOT 2 -1.0614677141292 -3.162E-06 2.689E-12 6.113E-05 1.211E-03 1.702E-03
ETOT 3 -1.0614677267957 -1.267E-08 1.186E-10 7.354E-07 3.478E-05 1.737E-03
ETOT 4 -1.0614677270097 -2.140E-10 1.324E-12 1.939E-09 9.247E-07 1.737E-03
ETOT 5 -1.0614677270106 -8.527E-13 4.142E-15 5.656E-12 1.121E-07 1.737E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.121E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.61955302E-03 sigma(3 2)= -6.08277028E-05
sigma(2 2)= -5.65677367E-03 sigma(3 1)= -6.31976669E-05
sigma(3 3)= -5.65677367E-03 sigma(2 1)= -6.31976669E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -8.527E-13, res2: 5.656E-12, residm: 4.142E-15, diffor: 1.121E-07, }
etotal : -1.06146773E+00
entropy : 0.00000000E+00
fermie : 2.62385024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.61955302E-03, -6.31976669E-05, -6.31976669E-05, ]
- [ -6.31976669E-05, -5.65677367E-03, -6.08277028E-05, ]
- [ -6.31976669E-05, -6.08277028E-05, -5.65677367E-03, ]
pressure_GPa: 1.6606E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.7014E-01, 2.5047E-01, 2.5047E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.73738707E-03, 1.33347889E-03, 1.33347889E-03, ]
- [ -1.73738707E-03, -1.33347889E-03, -1.33347889E-03, ]
force_length_stats: {min: 2.56414620E-03, max: 2.56414620E-03, mean: 2.56414620E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39919485
2 2.00000 2.42205503
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
8.10414455720128E-01 7.51405602563894E-01 7.51405602563894E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.70138151906709E-01 2.50468534187965E-01 2.50468534187965E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73739E-03 1.48041E-03 (free atoms)
1.73738707144891E-03 1.33347889011367E-03 1.33347889011367E-03
-1.73738707144891E-03 -1.33347889011367E-03 -1.33347889011367E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.21216121434674E-03 -4.00043667034100E-03 -4.00043667034100E-03
5.21216121434674E-03 4.00043667034100E-03 4.00043667034100E-03
Total energy (etotal) [Ha]= -1.06146772701056E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.60111E-05
Relative =-3.39263E-05
--- Iteration: (10/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614811602289 -1.061E+00 6.620E-10 4.655E-02 2.574E-03 8.365E-04
ETOT 2 -1.0614834740083 -2.314E-06 2.184E-12 4.303E-05 1.144E-03 3.452E-04
ETOT 3 -1.0614834828914 -8.883E-09 8.612E-11 5.052E-07 3.399E-05 3.417E-04
ETOT 4 -1.0614834830378 -1.464E-10 8.894E-13 1.398E-09 1.075E-06 3.428E-04
ETOT 5 -1.0614834830384 -6.117E-13 2.812E-15 4.240E-12 8.203E-08 3.427E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.203E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.67309997E-03 sigma(3 2)= -9.12952343E-05
sigma(2 2)= -5.67369331E-03 sigma(3 1)= -9.13875044E-05
sigma(3 3)= -5.67369331E-03 sigma(2 1)= -9.13875044E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -6.117E-13, res2: 4.240E-12, residm: 2.812E-15, diffor: 8.203E-08, }
etotal : -1.06148348E+00
entropy : 0.00000000E+00
fermie : 2.60939451E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.67309997E-03, -9.13875044E-05, -9.13875044E-05, ]
- [ -9.13875044E-05, -5.67369331E-03, -9.12952343E-05, ]
- [ -9.13875044E-05, -9.12952343E-05, -5.67369331E-03, ]
pressure_GPa: 1.6692E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5624E-01, 2.5585E-01, 2.5585E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.42690634E-04, 3.36267089E-04, 3.36267089E-04, ]
- [ -3.42690634E-04, -3.36267089E-04, -3.36267089E-04, ]
force_length_stats: {min: 5.86163783E-04, max: 5.86163783E-04, mean: 5.86163783E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39890147
2 2.00000 2.42036402
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.68713552060014E-01 7.67544766443517E-01 7.67544766443517E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.56237850686671E-01 2.55848255481172E-01 2.55848255481172E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.42691E-04 3.38422E-04 (free atoms)
3.42690634101521E-04 3.36267088950537E-04 3.36267088950537E-04
-3.42690634101521E-04 -3.36267088950537E-04 -3.36267088950537E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.02807190230456E-03 -1.00880126685161E-03 -1.00880126685161E-03
1.02807190230456E-03 1.00880126685161E-03 1.00880126685161E-03
Total energy (etotal) [Ha]= -1.06148348303839E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.57560E-05
Relative =-1.48435E-05
--- Iteration: (11/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 11, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614839967138 -1.061E+00 2.783E-12 1.282E-04 4.288E-04 8.614E-05
ETOT 2 -1.0614840057299 -9.016E-09 1.503E-14 1.172E-07 8.183E-05 5.617E-06
ETOT 3 -1.0614840057545 -2.455E-11 2.214E-13 1.097E-09 2.972E-06 6.309E-06
ETOT 4 -1.0614840057548 -3.242E-13 2.397E-15 3.825E-12 1.491E-07 6.334E-06
ETOT 5 -1.0614840057548 0.000E+00 1.348E-17 1.581E-14 4.499E-10 6.335E-06
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.499E-10 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68257482E-03 sigma(3 2)= -9.98868118E-05
sigma(2 2)= -5.68187965E-03 sigma(3 1)= -9.97564887E-05
sigma(3 3)= -5.68187965E-03 sigma(2 1)= -9.97564887E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, itime: 11, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 0.000E+00, res2: 1.581E-14, residm: 1.348E-17, diffor: 4.499E-10, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60509726E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68257482E-03, -9.97564887E-05, -9.97564887E-05, ]
- [ -9.97564887E-05, -5.68187965E-03, -9.98868118E-05, ]
- [ -9.97564887E-05, -9.98868118E-05, -5.68187965E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5531E-01, 2.5580E-01, 2.5580E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.18626160E-06, 6.33479235E-06, 6.33479235E-06, ]
- [ 1.18626160E-06, -6.33479235E-06, -6.33479235E-06, ]
force_length_stats: {min: 9.03694665E-06, max: 9.03694665E-06, mean: 9.03694665E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892052
2 2.00000 2.41558278
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.65937232130302E-01 7.67404168214590E-01 7.67404168214590E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.55312410710101E-01 2.55801389404863E-01 2.55801389404863E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.33479E-06 5.21748E-06 (free atoms)
-1.18626160155442E-06 6.33479234678088E-06 6.33479234678088E-06
1.18626160155442E-06 -6.33479234678088E-06 -6.33479234678088E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.55878480466327E-06 -1.90043770403426E-05 -1.90043770403426E-05
-3.55878480466327E-06 1.90043770403426E-05 1.90043770403426E-05
Total energy (etotal) [Ha]= -1.06148400575482E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.22716E-07
Relative =-4.92439E-07
At Broyd/MD step 11, gradients are converged :
max grad (force/stress) = 6.3348E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.834E-19; max= 13.480E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.255312410710 0.255801389405 0.255801389405
rms dE/dt= 1.5652E-05; max dE/dt= 1.9005E-05; dE/dt below (all hartree)
1 0.000003559482 -0.000019004231 -0.000019004231
2 -0.000003558088 0.000019004523 0.000019004523
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.40531652645386 0.40609279559613 0.40609279559613
cartesian forces (hartree/bohr) at end:
1 -0.00000118626160 0.00000633479235 0.00000633479235
2 0.00000118626160 -0.00000633479235 -0.00000633479235
frms,max,avg= 5.2174836E-06 6.3347923E-06 -2.323E-10 -4.854E-11 -4.854E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00006100001904 0.00032574809237 0.00032574809237
2 0.00006100001904 -0.00032574809237 -0.00032574809237
frms,max,avg= 2.6829377E-04 3.2574809E-04 -1.195E-08 -2.496E-09 -2.496E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44462
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 2, itime: 11, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39868973243838E+00
hartree : 1.05640198269906E-01
xc : -7.93849516597613E-01
Ewald energy : -1.02549785464238E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52686865941818E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400575482E+00
total_energy_eV : -2.88844487418448E+01
band_energy : -1.80520891631262E-01
...
rms coord change= 4.0037E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 -0.098069789290 0.000164389405 0.000164389405
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68257482E-03 sigma(3 2)= -9.98868118E-05
sigma(2 2)= -5.68187965E-03 sigma(3 1)= -9.97564887E-05
sigma(3 3)= -5.68187965E-03 sigma(2 1)= -9.97564887E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67187095E+02 sigma(3 2)= -2.93877097E+00
- sigma(2 2)= -1.67166643E+02 sigma(3 1)= -2.93493673E+00
- sigma(3 3)= -1.67166643E+02 sigma(2 1)= -2.93493673E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 1.440E-03 1.856E-02
ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 8.822E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 3.944E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02
ETOT 6 -1.0519922299248 -4.441E-16 5.974E-18 3.005E-15 7.721E-09 1.860E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.721E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= 2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= 2.29985972E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.441E-16, res2: 3.005E-15, residm: 5.974E-18, diffor: 7.721E-09, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269192E-03, 2.29985972E-04, 2.29985972E-04, ]
- [ 2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ]
- [ 2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ]
- [ -1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ]
force_length_stats: {min: 2.90610731E-02, max: 2.90610731E-02, mean: 2.90610731E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968513
2 2.00000 2.43087627
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.67784E-02 (free atoms)
1.23400720723131E-02 1.86046848114543E-02 1.86046848114543E-02
-1.23400720723131E-02 -1.86046848114543E-02 -1.86046848114543E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.70202162169394E-02 -5.58140544343630E-02 -5.58140544343630E-02
3.70202162169394E-02 5.58140544343630E-02 5.58140544343630E-02
Total energy (etotal) [Ha]= -1.05199222992477E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0528313753347 -1.053E+00 2.090E-10 2.137E-02 1.572E-03 1.703E-02
ETOT 2 -1.0528324313799 -1.056E-06 1.314E-13 1.347E-05 9.644E-04 1.800E-02
ETOT 3 -1.0528324376585 -6.279E-09 7.448E-11 9.297E-08 2.720E-05 1.802E-02
ETOT 4 -1.0528324377255 -6.701E-11 8.100E-13 6.850E-10 1.576E-06 1.803E-02
ETOT 5 -1.0528324377261 -5.669E-13 5.421E-15 2.188E-12 1.075E-07 1.803E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.075E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.62084638E-03 sigma(3 2)= 3.36410971E-04
sigma(2 2)= -5.45673302E-03 sigma(3 1)= 2.45760594E-04
sigma(3 3)= -5.45673302E-03 sigma(2 1)= 2.45760594E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.669E-13, res2: 2.188E-12, residm: 5.421E-15, diffor: 1.075E-07, }
etotal : -1.05283244E+00
entropy : 0.00000000E+00
fermie : 3.13212095E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.62084638E-03, 2.45760594E-04, 2.45760594E-04, ]
- [ 2.45760594E-04, -5.45673302E-03, 3.36410971E-04, ]
- [ 2.45760594E-04, 3.36410971E-04, -5.45673302E-03, ]
pressure_GPa: 1.4254E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.4701E-01, 2.4944E-01, 2.4944E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.33357890E-02, 1.80256556E-02, 1.80256556E-02, ]
- [ -1.33357890E-02, -1.80256556E-02, -1.80256556E-02, ]
force_length_stats: {min: 2.87696331E-02, max: 2.87696331E-02, mean: 2.87696331E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40496084
2 2.00000 2.43507898
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.34104212792769E+00 7.48306315188546E-01 7.48306315188546E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.47014042642562E-01 2.49435438396182E-01 2.49435438396182E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.80257E-02 1.66102E-02 (free atoms)
1.33357889724005E-02 1.80256555906686E-02 1.80256555906686E-02
-1.33357889724005E-02 -1.80256555906686E-02 -1.80256555906686E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.00073669172016E-02 -5.40769667720058E-02 -5.40769667720058E-02
4.00073669172016E-02 5.40769667720058E-02 5.40769667720058E-02
Total energy (etotal) [Ha]= -1.05283243772606E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.40208E-04
Relative =-7.98364E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0594449986251 -1.059E+00 1.493E-07 3.056E+00 3.213E-02 1.709E-02
ETOT 2 -1.0596439173535 -1.989E-04 2.840E-10 8.197E-03 2.822E-03 1.667E-02
ETOT 3 -1.0596454069050 -1.490E-06 7.727E-09 5.876E-05 2.589E-04 1.661E-02
ETOT 4 -1.0596454215283 -1.462E-08 6.968E-11 7.784E-08 1.698E-05 1.661E-02
ETOT 5 -1.0596454215508 -2.247E-11 1.899E-13 1.059E-10 9.168E-08 1.661E-02
ETOT 6 -1.0596454215508 -2.465E-14 2.294E-16 3.830E-13 3.372E-08 1.661E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.372E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.51057954E-03 sigma(3 2)= -2.01742654E-04
sigma(2 2)= -5.83853296E-03 sigma(3 1)= -3.56908951E-04
sigma(3 3)= -5.83853296E-03 sigma(2 1)= -3.56908951E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.465E-14, res2: 3.830E-13, residm: 2.294E-16, diffor: 3.372E-08, }
etotal : -1.05964542E+00
entropy : 0.00000000E+00
fermie : 2.37981967E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.51057954E-03, -3.56908951E-04, -3.56908951E-04, ]
- [ -3.56908951E-04, -5.83853296E-03, -2.01742654E-04, ]
- [ -3.56908951E-04, -2.01742654E-04, -5.83853296E-03, ]
pressure_GPa: 1.7837E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.7320E-01, 1.4858E-01, 1.4858E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.66108551E-02, -1.10059484E-02, -1.10059484E-02, ]
- [ 1.66108551E-02, 1.10059484E-02, 1.10059484E-02, ]
force_length_stats: {min: 2.27636180E-02, max: 2.27636180E-02, mean: 2.27636180E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44326224
2 2.00000 2.48307569
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.11960663741243E+00 4.45727663014514E-01 4.45727663014514E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.73202212470811E-01 1.48575887671505E-01 1.48575887671505E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66109E-02 1.31426E-02 (free atoms)
-1.66108550832174E-02 -1.10059483541769E-02 -1.10059483541769E-02
1.66108550832174E-02 1.10059483541769E-02 1.10059483541769E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.98325652496522E-02 3.30178450625306E-02 3.30178450625306E-02
-4.98325652496522E-02 -3.30178450625306E-02 -3.30178450625306E-02
Total energy (etotal) [Ha]= -1.05964542155083E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.81298E-03
Relative =-6.45023E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0605536931541 -1.061E+00 2.658E-09 1.338E-01 2.235E-02 5.737E-03
ETOT 2 -1.0605580029361 -4.310E-06 6.836E-13 1.312E-04 1.980E-03 3.757E-03
ETOT 3 -1.0605580262949 -2.336E-08 1.347E-10 1.454E-06 7.390E-05 3.690E-03
ETOT 4 -1.0605580266784 -3.834E-10 2.714E-12 3.282E-09 5.306E-06 3.685E-03
ETOT 5 -1.0605580266794 -1.082E-12 6.837E-15 1.006E-11 9.775E-08 3.685E-03
ETOT 6 -1.0605580266794 -2.665E-15 3.865E-17 1.246E-14 8.365E-09 3.685E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.365E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.39463873E-03 sigma(3 2)= -4.94128035E-05
sigma(2 2)= -5.79704225E-03 sigma(3 1)= -3.12300321E-05
sigma(3 3)= -5.79704225E-03 sigma(2 1)= -3.12300321E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.665E-15, res2: 1.246E-14, residm: 3.865E-17, diffor: 8.365E-09, }
etotal : -1.06055803E+00
entropy : 0.00000000E+00
fermie : 2.56850509E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.39463873E-03, -3.12300321E-05, -3.12300321E-05, ]
- [ -3.12300321E-05, -5.79704225E-03, -4.94128035E-05, ]
- [ -3.12300321E-05, -4.94128035E-05, -5.79704225E-03, ]
pressure_GPa: 1.6661E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.8926E-01, 1.6786E-01, 1.6786E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.68465171E-03, -7.99254616E-04, -7.99254616E-04, ]
- [ -3.68465171E-03, 7.99254616E-04, 7.99254616E-04, ]
force_length_stats: {min: 3.85412430E-03, max: 3.85412430E-03, mean: 3.85412430E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44435709
2 2.00000 2.48782620
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.16777383111038E+00 5.03565458980387E-01 5.03565458980387E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.89257943703459E-01 1.67855152993462E-01 1.67855152993462E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.68465E-03 2.22518E-03 (free atoms)
3.68465170803667E-03 -7.99254616491354E-04 -7.99254616491354E-04
-3.68465170803667E-03 7.99254616491354E-04 7.99254616491354E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.10539551241100E-02 2.39776384947406E-03 2.39776384947406E-03
1.10539551241100E-02 -2.39776384947406E-03 -2.39776384947406E-03
Total energy (etotal) [Ha]= -1.06055802667945E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.12605E-04
Relative =-8.60866E-04
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0605700644315 -1.061E+00 1.342E-11 3.938E-04 8.214E-04 2.863E-03
ETOT 2 -1.0605701006069 -3.618E-08 4.722E-14 2.516E-07 1.245E-04 2.988E-03
ETOT 3 -1.0605701006710 -6.409E-11 5.920E-13 2.622E-09 3.912E-06 2.992E-03
ETOT 4 -1.0605701006719 -9.170E-13 9.634E-15 1.124E-11 1.353E-07 2.992E-03
ETOT 5 -1.0605701006719 -3.109E-15 2.903E-17 4.031E-14 4.722E-09 2.992E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.722E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.43997620E-03 sigma(3 2)= -5.63878994E-05
sigma(2 2)= -5.79893946E-03 sigma(3 1)= -4.40060996E-05
sigma(3 3)= -5.79893946E-03 sigma(2 1)= -4.40060996E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.109E-15, res2: 4.031E-14, residm: 2.903E-17, diffor: 4.722E-09, }
etotal : -1.06057010E+00
entropy : 0.00000000E+00
fermie : 2.56060521E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.43997620E-03, -4.40060996E-05, -4.40060996E-05, ]
- [ -4.40060996E-05, -5.79893946E-03, -5.63878994E-05, ]
- [ -4.40060996E-05, -5.63878994E-05, -5.79893946E-03, ]
pressure_GPa: 1.6709E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.8784E-01, 1.6751E-01, 1.6751E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.99179633E-03, -1.20423905E-03, -1.20423905E-03, ]
- [ -2.99179633E-03, 1.20423905E-03, 1.20423905E-03, ]
force_length_stats: {min: 3.44256135E-03, max: 3.44256135E-03, mean: 3.44256135E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44395992
2 2.00000 2.47519418
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.16353444091849E+00 5.02521793175903E-01 5.02521793175903E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.87844813639495E-01 1.67507264391968E-01 1.67507264391968E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.99180E-03 1.98756E-03 (free atoms)
2.99179633212650E-03 -1.20423905089248E-03 -1.20423905089248E-03
-2.99179633212650E-03 1.20423905089248E-03 1.20423905089248E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.97538899637951E-03 3.61271715267743E-03 3.61271715267743E-03
8.97538899637951E-03 -3.61271715267743E-03 -3.61271715267743E-03
Total energy (etotal) [Ha]= -1.06057010067188E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.20740E-05
Relative =-1.13845E-05
--- Iteration: ( 6/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0606139368660 -1.061E+00 1.871E-10 5.303E-03 2.447E-03 2.217E-03
ETOT 2 -1.0606143497269 -4.129E-07 4.882E-13 4.774E-06 5.154E-04 2.268E-03
ETOT 3 -1.0606143507893 -1.062E-09 8.254E-12 6.053E-08 1.477E-05 2.269E-03
ETOT 4 -1.0606143508076 -1.829E-11 1.596E-13 1.708E-10 3.702E-07 2.269E-03
ETOT 5 -1.0606143508077 -6.661E-14 4.166E-16 3.988E-13 2.128E-08 2.269E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.128E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56085205E-03 sigma(3 2)= -7.59216860E-05
sigma(2 2)= -5.80360290E-03 sigma(3 1)= -8.02070941E-05
sigma(3 3)= -5.80360290E-03 sigma(2 1)= -8.02070941E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -6.661E-14, res2: 3.988E-13, residm: 4.166E-16, diffor: 2.128E-08, }
etotal : -1.06061435E+00
entropy : 0.00000000E+00
fermie : 2.54202125E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.56085205E-03, -8.02070941E-05, -8.02070941E-05, ]
- [ -8.02070941E-05, -5.80360290E-03, -7.59216860E-05, ]
- [ -8.02070941E-05, -7.59216860E-05, -5.80360290E-03, ]
pressure_GPa: 1.6837E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.8221E-01, 1.6843E-01, 1.6843E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.07520065E-03, -2.26885678E-03, -2.26885678E-03, ]
- [ -1.07520065E-03, 2.26885678E-03, 2.26885678E-03, ]
force_length_stats: {min: 3.38400333E-03, max: 3.38400333E-03, mean: 3.38400333E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44155047
2 2.00000 2.46943221
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.14663311702164E+00 5.05282114217440E-01 5.05282114217440E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.82211039007214E-01 1.68427371405813E-01 1.68427371405813E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.26886E-03 1.95376E-03 (free atoms)
1.07520064617078E-03 -2.26885677595342E-03 -2.26885677595342E-03
-1.07520064617078E-03 2.26885677595342E-03 2.26885677595342E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.22560193851235E-03 6.80657032786025E-03 6.80657032786025E-03
3.22560193851235E-03 -6.80657032786025E-03 -6.80657032786025E-03
Total energy (etotal) [Ha]= -1.06061435080767E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.42501E-05
Relative =-4.17221E-05
--- Iteration: ( 7/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0606928642634 -1.061E+00 8.502E-10 2.611E-02 3.081E-03 2.986E-03
ETOT 2 -1.0606945764015 -1.712E-06 1.748E-12 2.769E-05 8.578E-04 3.413E-03
ETOT 3 -1.0606945820957 -5.694E-09 3.896E-11 3.707E-07 2.231E-05 3.426E-03
ETOT 4 -1.0606945822018 -1.061E-10 7.504E-13 6.913E-10 9.230E-07 3.427E-03
ETOT 5 -1.0606945822021 -2.680E-13 1.737E-15 1.710E-12 6.764E-08 3.427E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 6.764E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68600229E-03 sigma(3 2)= -1.00614132E-04
sigma(2 2)= -5.80962042E-03 sigma(3 1)= -1.24783168E-04
sigma(3 3)= -5.80962042E-03 sigma(2 1)= -1.24783168E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.680E-13, res2: 1.710E-12, residm: 1.737E-15, diffor: 6.764E-08, }
etotal : -1.06069458E+00
entropy : 0.00000000E+00
fermie : 2.52660204E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68600229E-03, -1.24783168E-04, -1.24783168E-04, ]
- [ -1.24783168E-04, -5.80962042E-03, -1.00614132E-04, ]
- [ -1.24783168E-04, -1.00614132E-04, -5.80962042E-03, ]
pressure_GPa: 1.6971E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.7227E-01, 1.7315E-01, 1.7315E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.12584427E-03, -3.42701497E-03, -3.42701497E-03, ]
- [ 1.12584427E-03, 3.42701497E-03, 3.42701497E-03, ]
force_length_stats: {min: 4.97557922E-03, max: 4.97557922E-03, mean: 4.97557922E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43633050
2 2.00000 2.47444496
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.11682477858075E+00 5.19454508694537E-01 5.19454508694537E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.72274926193585E-01 1.73151502898179E-01 1.73151502898179E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.42701E-03 2.87265E-03 (free atoms)
-1.12584426977177E-03 -3.42701497184227E-03 -3.42701497184227E-03
1.12584426977177E-03 3.42701497184227E-03 3.42701497184227E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.37753280931530E-03 1.02810449155268E-02 1.02810449155268E-02
-3.37753280931530E-03 -1.02810449155268E-02 -1.02810449155268E-02
Total energy (etotal) [Ha]= -1.06069458220211E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.02314E-05
Relative =-7.56433E-05
--- Iteration: ( 8/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0609268867350 -1.061E+00 7.649E-09 2.265E-01 5.620E-03 6.746E-03
ETOT 2 -1.0609383548292 -1.147E-05 1.040E-11 2.727E-04 2.256E-03 5.064E-03
ETOT 3 -1.0609384051762 -5.035E-08 2.770E-10 3.275E-06 6.143E-05 5.126E-03
ETOT 4 -1.0609384060435 -8.673E-10 4.557E-12 6.159E-09 4.083E-06 5.130E-03
ETOT 5 -1.0609384060456 -2.187E-12 1.033E-14 1.234E-11 1.987E-07 5.130E-03
ETOT 6 -1.0609384060456 -8.882E-16 4.962E-17 2.516E-14 1.365E-08 5.130E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.365E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.82788585E-03 sigma(3 2)= -1.52392396E-04
sigma(2 2)= -5.82335511E-03 sigma(3 1)= -2.04437433E-04
sigma(3 3)= -5.82335511E-03 sigma(2 1)= -2.04437433E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -8.882E-16, res2: 2.516E-14, residm: 4.962E-17, diffor: 1.365E-08, }
etotal : -1.06093841E+00
entropy : 0.00000000E+00
fermie : 2.51744981E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.82788585E-03, -2.04437433E-04, -2.04437433E-04, ]
- [ -2.04437433E-04, -5.82335511E-03, -1.52392396E-04, ]
- [ -2.04437433E-04, -1.52392396E-04, -5.82335511E-03, ]
pressure_GPa: 1.7137E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.4396E-01, 1.9199E-01, 1.9199E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.43344120E-03, -5.12966528E-03, -5.12966528E-03, ]
- [ 4.43344120E-03, 5.12966528E-03, 5.12966528E-03, ]
force_length_stats: {min: 8.50190170E-03, max: 8.50190170E-03, mean: 8.50190170E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42130852
2 2.00000 2.46608434
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.03188004409546E+00 5.75978947751325E-01 5.75978947751325E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.43960014698486E-01 1.91992982583775E-01 1.91992982583775E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.12967E-03 4.90858E-03 (free atoms)
-4.43344120232464E-03 -5.12966527636700E-03 -5.12966527636700E-03
4.43344120232464E-03 5.12966527636700E-03 5.12966527636700E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.33003236069739E-02 1.53889958291010E-02 1.53889958291010E-02
-1.33003236069739E-02 -1.53889958291010E-02 -1.53889958291010E-02
Total energy (etotal) [Ha]= -1.06093840604565E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.43824E-04
Relative =-2.29845E-04
--- Iteration: ( 9/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0523979854853 -1.052E+00 5.634E-07 5.514E+00 2.101E-02 1.588E-02
ETOT 2 -1.0530454042584 -6.474E-04 2.243E-10 3.704E-02 4.814E-03 1.811E-02
ETOT 3 -1.0530545001781 -9.096E-06 1.046E-07 1.714E-04 3.156E-04 1.833E-02
ETOT 4 -1.0530545676011 -6.742E-08 7.466E-10 5.427E-07 1.548E-05 1.835E-02
ETOT 5 -1.0530545680497 -4.487E-10 3.018E-12 2.940E-09 1.002E-06 1.835E-02
ETOT 6 -1.0530545680512 -1.433E-12 1.448E-14 4.650E-12 1.285E-07 1.835E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.285E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.27175434E-03 sigma(3 2)= 3.52149968E-04
sigma(2 2)= -4.19138423E-03 sigma(3 1)= 1.02578443E-04
sigma(3 3)= -4.19138423E-03 sigma(2 1)= 1.02578443E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.433E-12, res2: 4.650E-12, residm: 1.448E-14, diffor: 1.285E-07, }
etotal : -1.05305457E+00
entropy : 0.00000000E+00
fermie : 3.09690776E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.27175434E-03, 1.02578443E-04, 1.02578443E-04, ]
- [ 1.02578443E-04, -4.19138423E-03, 3.52149968E-04, ]
- [ 1.02578443E-04, 3.52149968E-04, -4.19138423E-03, ]
pressure_GPa: 1.4372E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5786E-02, 3.9722E-01, 3.9722E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.86317741E-03, 1.83486516E-02, 1.83486516E-02, ]
- [ -4.86317741E-03, -1.83486516E-02, -1.83486516E-02, ]
force_length_stats: {min: 2.64006918E-02, max: 2.64006918E-02, mean: 2.64006918E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43470526
2 2.00000 2.48028904
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.97357445078651E-01 1.19166626283113E+00 1.19166626283113E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.57858150262169E-02 3.97222087610378E-01 3.97222087610378E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83487E-02 1.52424E-02 (free atoms)
4.86317741399840E-03 1.83486515906616E-02 1.83486515906616E-02
-4.86317741399840E-03 -1.83486515906616E-02 -1.83486515906616E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.45895322419952E-02 -5.50459547719847E-02 -5.50459547719847E-02
1.45895322419952E-02 5.50459547719847E-02 5.50459547719847E-02
Total energy (etotal) [Ha]= -1.05305456805117E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 7.88384E-03
Relative = 7.45872E-03
--- Iteration: (10/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0604466706640 -1.060E+00 4.872E-07 6.824E+00 1.703E-02 1.322E-03
ETOT 2 -1.0612564688987 -8.098E-04 5.891E-10 4.236E-02 4.848E-03 3.525E-03
ETOT 3 -1.0612652618494 -8.793E-06 2.223E-08 2.339E-04 4.532E-04 3.837E-03
ETOT 4 -1.0612653312364 -6.939E-08 3.659E-10 3.779E-07 3.845E-05 3.853E-03
ETOT 5 -1.0612653313670 -1.306E-10 8.801E-13 1.568E-09 8.066E-07 3.853E-03
ETOT 6 -1.0612653313675 -4.869E-13 2.527E-15 3.230E-12 9.007E-08 3.852E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.007E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.75345647E-03 sigma(3 2)= -1.53689256E-04
sigma(2 2)= -5.79554919E-03 sigma(3 1)= -1.89327318E-04
sigma(3 3)= -5.79554919E-03 sigma(2 1)= -1.89327318E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.869E-13, res2: 3.230E-12, residm: 2.527E-15, diffor: 9.007E-08, }
etotal : -1.06126533E+00
entropy : 0.00000000E+00
fermie : 2.55045675E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.75345647E-03, -1.89327318E-04, -1.89327318E-04, ]
- [ -1.89327318E-04, -5.79554919E-03, -1.53689256E-04, ]
- [ -1.89327318E-04, -1.53689256E-04, -5.79554919E-03, ]
pressure_GPa: 1.7010E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.1245E-01, 2.1716E-01, 2.1716E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.14152845E-03, -3.85243940E-03, -3.85243940E-03, ]
- [ 3.14152845E-03, 3.85243940E-03, 3.85243940E-03, ]
force_length_stats: {min: 6.28902056E-03, max: 6.28902056E-03, mean: 6.28902056E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40790707
2 2.00000 2.45036446
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
9.37350070795514E-01 6.51482456339615E-01 6.51482456339615E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.12450023598505E-01 2.17160818779872E-01 2.17160818779872E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.85244E-03 3.63097E-03 (free atoms)
-3.14152844523599E-03 -3.85243940041559E-03 -3.85243940041559E-03
3.14152844523599E-03 3.85243940041559E-03 3.85243940041559E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.42458533570797E-03 1.15573182012468E-02 1.15573182012468E-02
-9.42458533570797E-03 -1.15573182012468E-02 -1.15573182012468E-02
Total energy (etotal) [Ha]= -1.06126533136752E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.21076E-03
Relative =-7.76681E-03
--- Iteration: (11/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 11, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613922896386 -1.061E+00 2.455E-09 1.049E-01 3.139E-03 2.106E-03
ETOT 2 -1.0613970798555 -4.790E-06 2.782E-12 1.094E-04 1.204E-03 1.917E-03
ETOT 3 -1.0613971008956 -2.104E-08 1.534E-10 1.359E-06 3.670E-05 1.954E-03
ETOT 4 -1.0613971012729 -3.772E-10 2.180E-12 2.854E-09 2.404E-06 1.956E-03
ETOT 5 -1.0613971012740 -1.167E-12 6.160E-15 7.593E-12 1.677E-07 1.956E-03
ETOT 6 -1.0613971012740 -8.216E-15 2.836E-17 1.467E-14 1.303E-08 1.956E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.303E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68329461E-03 sigma(3 2)= -1.23885095E-04
sigma(2 2)= -5.75092800E-03 sigma(3 1)= -1.42966311E-04
sigma(3 3)= -5.75092800E-03 sigma(2 1)= -1.42966311E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 11, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -8.216E-15, res2: 1.467E-14, residm: 2.836E-17, diffor: 1.303E-08, }
etotal : -1.06139710E+00
entropy : 0.00000000E+00
fermie : 2.57954062E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68329461E-03, -1.42966311E-04, -1.42966311E-04, ]
- [ -1.42966311E-04, -5.75092800E-03, -1.23885095E-04, ]
- [ -1.42966311E-04, -1.23885095E-04, -5.75092800E-03, ]
pressure_GPa: 1.6853E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.9654E-01, 2.3042E-01, 2.3042E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.12354453E-03, -1.95617477E-03, -1.95617477E-03, ]
- [ 1.12354453E-03, 1.95617477E-03, 1.95617477E-03, ]
force_length_stats: {min: 2.98589881E-03, max: 2.98589881E-03, mean: 2.98589881E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40326413
2 2.00000 2.45222373
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
8.89627387386899E-01 6.91268433877930E-01 6.91268433877930E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.96542462462300E-01 2.30422811292643E-01 2.30422811292643E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.95617E-03 1.72391E-03 (free atoms)
-1.12354452619285E-03 -1.95617476518685E-03 -1.95617476518685E-03
1.12354452619285E-03 1.95617476518685E-03 1.95617476518685E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.37063357857855E-03 5.86852429556055E-03 5.86852429556055E-03
-3.37063357857855E-03 -5.86852429556055E-03 -5.86852429556055E-03
Total energy (etotal) [Ha]= -1.06139710127403E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.31770E-04
Relative =-1.24155E-04
--- Iteration: (12/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 12, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614572675310 -1.061E+00 3.802E-09 1.517E-01 4.279E-03 2.322E-03
ETOT 2 -1.0614637405334 -6.473E-06 3.603E-12 1.595E-04 1.348E-03 1.493E-03
ETOT 3 -1.0614637718370 -3.130E-08 2.677E-10 1.911E-06 4.159E-05 1.528E-03
ETOT 4 -1.0614637723738 -5.368E-10 3.019E-12 4.334E-09 2.549E-06 1.528E-03
ETOT 5 -1.0614637723756 -1.831E-12 8.823E-15 1.164E-11 1.984E-07 1.528E-03
ETOT 6 -1.0614637723756 -5.995E-15 4.475E-17 2.250E-14 1.674E-08 1.528E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.674E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.61747211E-03 sigma(3 2)= -6.77264004E-05
sigma(2 2)= -5.67131714E-03 sigma(3 1)= -7.16738440E-05
sigma(3 3)= -5.67131714E-03 sigma(2 1)= -7.16738440E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 12, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.995E-15, res2: 2.250E-14, residm: 4.475E-17, diffor: 1.674E-08, }
etotal : -1.06146377E+00
entropy : 0.00000000E+00
fermie : 2.61900756E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.61747211E-03, -7.16738440E-05, -7.16738440E-05, ]
- [ -7.16738440E-05, -5.67131714E-03, -6.77264004E-05, ]
- [ -7.16738440E-05, -6.77264004E-05, -5.67131714E-03, ]
pressure_GPa: 1.6633E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.7630E-01, 2.4661E-01, 2.4661E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.52781773E-03, 9.37772401E-04, 9.37772401E-04, ]
- [ -1.52781773E-03, -9.37772401E-04, -9.37772401E-04, ]
force_length_stats: {min: 2.02313153E-03, max: 2.02313153E-03, mean: 2.02313153E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39970093
2 2.00000 2.43040685
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
8.28903207292907E-01 7.39840203481887E-01 7.39840203481887E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.76301069097636E-01 2.46613401160629E-01 2.46613401160629E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52782E-03 1.16806E-03 (free atoms)
1.52781773308848E-03 9.37772400914763E-04 9.37772400914763E-04
-1.52781773308848E-03 -9.37772400914763E-04 -9.37772400914763E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.58345319926544E-03 -2.81331720274429E-03 -2.81331720274429E-03
4.58345319926544E-03 2.81331720274429E-03 2.81331720274429E-03
Total energy (etotal) [Ha]= -1.06146377237564E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.66711E-05
Relative =-6.28125E-05
--- Iteration: (13/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 13, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614695238330 -1.061E+00 4.873E-11 3.799E-03 4.800E-04 1.048E-03
ETOT 2 -1.0614697266793 -2.028E-07 1.627E-13 3.385E-06 2.616E-04 1.309E-03
ETOT 3 -1.0614697274008 -7.215E-10 6.536E-12 4.181E-08 7.694E-06 1.317E-03
ETOT 4 -1.0614697274134 -1.257E-11 8.261E-14 1.153E-10 2.149E-07 1.317E-03
ETOT 5 -1.0614697274135 -5.507E-14 4.661E-16 3.676E-13 2.588E-08 1.317E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.588E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.62784416E-03 sigma(3 2)= -7.15289590E-05
sigma(2 2)= -5.67108067E-03 sigma(3 1)= -7.52201104E-05
sigma(3 3)= -5.67108067E-03 sigma(2 1)= -7.52201104E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 13, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.507E-14, res2: 3.676E-13, residm: 4.661E-16, diffor: 2.588E-08, }
etotal : -1.06146973E+00
entropy : 0.00000000E+00
fermie : 2.61750369E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.62784416E-03, -7.52201104E-05, -7.52201104E-05, ]
- [ -7.52201104E-05, -5.67108067E-03, -7.15289590E-05, ]
- [ -7.52201104E-05, -7.15289590E-05, -5.67108067E-03, ]
pressure_GPa: 1.6642E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.7280E-01, 2.4829E-01, 2.4829E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.31723105E-03, 8.44088557E-04, 8.44088557E-04, ]
- [ -1.31723105E-03, -8.44088557E-04, -8.44088557E-04, ]
force_length_stats: {min: 1.77765819E-03, max: 1.77765819E-03, mean: 1.77765819E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39943640
2 2.00000 2.42405548
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
8.18394014858446E-01 7.44884369191164E-01 7.44884369191164E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.72798004952815E-01 2.48294789730388E-01 2.48294789730388E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31723E-03 1.02633E-03 (free atoms)
1.31723105314380E-03 8.44088557359764E-04 8.44088557359764E-04
-1.31723105314380E-03 -8.44088557359764E-04 -8.44088557359764E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.95169315943140E-03 -2.53226567207929E-03 -2.53226567207929E-03
3.95169315943140E-03 2.53226567207929E-03 2.53226567207929E-03
Total energy (etotal) [Ha]= -1.06146972741346E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.95504E-06
Relative =-5.61020E-06
--- Iteration: (14/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 14, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614804898756 -1.061E+00 1.006E-09 7.078E-02 2.562E-03 1.245E-03
ETOT 2 -1.0614839034963 -3.414E-06 3.019E-12 6.724E-05 1.349E-03 1.535E-04
ETOT 3 -1.0614839172676 -1.377E-08 1.333E-10 7.939E-07 3.929E-05 1.431E-04
ETOT 4 -1.0614839174958 -2.282E-10 1.348E-12 2.131E-09 1.091E-06 1.442E-04
ETOT 5 -1.0614839174967 -9.273E-13 4.215E-15 6.273E-12 1.078E-07 1.441E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.078E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.67831318E-03 sigma(3 2)= -9.62888155E-05
sigma(2 2)= -5.67870976E-03 sigma(3 1)= -9.63571394E-05
sigma(3 3)= -5.67870976E-03 sigma(2 1)= -9.63571394E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 14, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -9.273E-13, res2: 6.273E-12, residm: 4.215E-15, diffor: 1.078E-07, }
etotal : -1.06148392E+00
entropy : 0.00000000E+00
fermie : 2.60685762E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.67831318E-03, -9.63571394E-05, -9.63571394E-05, ]
- [ -9.63571394E-05, -5.67870976E-03, -9.62888155E-05, ]
- [ -9.63571394E-05, -9.62888155E-05, -5.67870976E-03, ]
pressure_GPa: 1.6707E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5596E-01, 2.5569E-01, 2.5569E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.44076987E-04, 1.39780987E-04, 1.39780987E-04, ]
- [ -1.44076987E-04, -1.39780987E-04, -1.39780987E-04, ]
force_length_stats: {min: 2.44613219E-04, max: 2.44613219E-04, mean: 2.44613219E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39891280
2 2.00000 2.41560427
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.67872772480706E-01 7.67062349839608E-01 7.67062349839609E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.55957590826902E-01 2.55687449946536E-01 2.55687449946536E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44077E-04 1.41228E-04 (free atoms)
1.44076986541443E-04 1.39780987155377E-04 1.39780987155377E-04
-1.44076986541443E-04 -1.39780987155377E-04 -1.39780987155377E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.32230959624328E-04 -4.19342961466132E-04 -4.19342961466132E-04
4.32230959624328E-04 4.19342961466132E-04 4.19342961466132E-04
Total energy (etotal) [Ha]= -1.06148391749670E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.41901E-05
Relative =-1.33682E-05
--- Iteration: (15/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 15, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614840004090 -1.061E+00 5.051E-13 2.263E-05 1.977E-04 5.789E-05
ETOT 2 -1.0614840024275 -2.019E-09 2.087E-15 1.209E-08 2.045E-05 3.743E-05
ETOT 3 -1.0614840024304 -2.958E-12 2.615E-14 8.661E-11 7.961E-07 3.664E-05
ETOT 4 -1.0614840024305 -3.619E-14 2.735E-16 3.105E-13 3.867E-08 3.660E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 3.867E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68281497E-03 sigma(3 2)= -1.00723537E-04
sigma(2 2)= -5.68325625E-03 sigma(3 1)= -1.00807460E-04
sigma(3 3)= -5.68325625E-03 sigma(2 1)= -1.00807460E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 15, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.619E-14, res2: 3.105E-13, residm: 2.735E-16, diffor: 3.867E-08, }
etotal : -1.06148400E+00
entropy : 0.00000000E+00
fermie : 2.60460093E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68281497E-03, -1.00807460E-04, -1.00807460E-04, ]
- [ -1.00807460E-04, -5.68325625E-03, -1.00723537E-04, ]
- [ -1.00807460E-04, -1.00723537E-04, -5.68325625E-03, ]
pressure_GPa: 1.6720E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5581E-01, 2.5550E-01, 2.5550E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.18216223E-05, -3.65999862E-05, -3.65999862E-05, ]
- [ 3.18216223E-05, 3.65999862E-05, 3.65999862E-05, ]
force_length_stats: {min: 6.07596381E-05, max: 6.07596381E-05, mean: 6.07596381E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892247
2 2.00000 2.41557664
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.67422707181467E-01 7.66485281894699E-01 7.66485281894700E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.55807569060489E-01 2.55495093964900E-01 2.55495093964900E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.66000E-05 3.50796E-05 (free atoms)
-3.18216222897910E-05 -3.65999861952212E-05 -3.65999861952212E-05
3.18216222897910E-05 3.65999861952212E-05 3.65999861952212E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.54648668693731E-05 1.09799958585664E-04 1.09799958585664E-04
-9.54648668693731E-05 -1.09799958585664E-04 -1.09799958585664E-04
Total energy (etotal) [Ha]= -1.06148400243049E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.49338E-08
Relative =-8.00142E-08
--- Iteration: (16/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 16, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614840088584 -1.061E+00 2.298E-13 1.313E-05 4.762E-05 1.102E-05
ETOT 2 -1.0614840094839 -6.255E-10 3.167E-16 1.133E-08 1.079E-05 2.266E-07
ETOT 3 -1.0614840094862 -2.309E-12 2.183E-14 1.376E-10 2.966E-07 3.326E-07
ETOT 4 -1.0614840094863 -4.285E-14 2.614E-16 3.746E-13 2.053E-08 3.342E-07
At SCF step 4, forces are converged :
for the second time, max diff in force= 2.053E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68218203E-03 sigma(3 2)= -9.98905702E-05
sigma(2 2)= -5.68222146E-03 sigma(3 1)= -9.98978861E-05
sigma(3 3)= -5.68222146E-03 sigma(2 1)= -9.98978861E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, itime: 16, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.285E-14, res2: 3.746E-13, residm: 2.614E-16, diffor: 2.053E-08, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60504919E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68218203E-03, -9.98978861E-05, -9.98978861E-05, ]
- [ -9.98978861E-05, -5.68222146E-03, -9.98905702E-05, ]
- [ -9.98978861E-05, -9.98905702E-05, -5.68222146E-03, ]
pressure_GPa: 1.6718E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5565E-01, 2.5563E-01, 2.5563E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.34233168E-07, -9.04947670E-08, -9.04947670E-08, ]
- [ -3.34233168E-07, 9.04947670E-08, 9.04947670E-08, ]
force_length_stats: {min: 3.57897215E-07, max: 3.57897215E-07, mean: 3.57897215E-07, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892050
2 2.00000 2.41558206
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.66958980171639E-01 7.66876501075017E-01 7.66876501075018E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.55652993390546E-01 2.55625500358339E-01 2.55625500358339E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.34233E-07 2.06632E-07 (free atoms)
3.34233168328180E-07 -9.04947670065216E-08 -9.04947670065216E-08
-3.34233168328180E-07 9.04947670065216E-08 9.04947670065216E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.00269950498454E-06 2.71484301019565E-07 2.71484301019565E-07
1.00269950498454E-06 -2.71484301019565E-07 -2.71484301019565E-07
Total energy (etotal) [Ha]= -1.06148400948625E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.05577E-09
Relative =-6.64708E-09
At Broyd/MD step 16, gradients are converged :
max grad (force/stress) = 3.3423E-07 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.037E-17; max= 26.139E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.255652993391 0.255625500358 0.255625500358
rms dE/dt= 6.1990E-07; max dE/dt= 1.0037E-06; dE/dt below (all hartree)
1 -0.000001001705 0.000000271757 0.000000271757
2 0.000001003694 -0.000000271211 -0.000000271211
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.40585721223026 0.40581356617214 0.40581356617214
cartesian forces (hartree/bohr) at end:
1 0.00000033423317 -0.00000009049477 -0.00000009049477
2 -0.00000033423317 0.00000009049477 0.00000009049477
frms,max,avg= 2.0663205E-07 3.3423317E-07 -3.314E-10 -9.099E-11 -9.099E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00001718695910 -0.00000465342763 -0.00000465342763
2 -0.00001718695910 0.00000465342763 0.00000465342763
frms,max,avg= 1.0625447E-05 1.7186959E-05 -1.704E-08 -4.679E-09 -4.679E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26050 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44462
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 3, itime: 16, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869883316108E+00
hartree : 1.05643726242719E-01
xc : -7.93851663306133E-01
Ewald energy : -1.02548942148895E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52705784813673E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400948625E+00
total_energy_eV : -2.88844488433824E+01
band_energy : -1.80526485657991E-01
...
rms coord change= 7.9802E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 -0.195474406609 -0.000011499642 -0.000011499642
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68218203E-03 sigma(3 2)= -9.98905702E-05
sigma(2 2)= -5.68222146E-03 sigma(3 1)= -9.98978861E-05
sigma(3 3)= -5.68222146E-03 sigma(2 1)= -9.98978861E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6718E+02 GPa]
- sigma(1 1)= -1.67175539E+02 sigma(3 2)= -2.93888154E+00
- sigma(2 2)= -1.67176699E+02 sigma(3 1)= -2.93909679E+00
- sigma(3 3)= -1.67176699E+02 sigma(2 1)= -2.93909679E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 1.429E-03 1.856E-02
ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 8.830E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 3.941E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02
ETOT 6 -1.0519922299248 -1.332E-15 6.027E-18 3.041E-15 7.661E-09 1.860E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.661E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269192E-03 sigma(3 2)= 3.50237965E-04
sigma(2 2)= -5.41809824E-03 sigma(3 1)= -2.29985972E-04
sigma(3 3)= -5.41809824E-03 sigma(2 1)= -2.29985972E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-15, res2: 3.041E-15, residm: 6.027E-18, diffor: 7.661E-09, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269192E-03, -2.29985972E-04, -2.29985972E-04, ]
- [ -2.29985972E-04, -5.41809824E-03, 3.50237965E-04, ]
- [ -2.29985972E-04, 3.50237965E-04, -5.41809824E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.23400721E-02, 1.86046848E-02, 1.86046848E-02, ]
- [ 1.23400721E-02, -1.86046848E-02, -1.86046848E-02, ]
force_length_stats: {min: 2.90610732E-02, max: 2.90610732E-02, mean: 2.90610732E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968513
2 2.00000 2.43087627
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.67784E-02 (free atoms)
-1.23400720754254E-02 1.86046848155559E-02 1.86046848155559E-02
1.23400720754254E-02 -1.86046848155559E-02 -1.86046848155559E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.70202162262763E-02 -5.58140544466678E-02 -5.58140544466678E-02
-3.70202162262763E-02 5.58140544466678E-02 5.58140544466678E-02
Total energy (etotal) [Ha]= -1.05199222992477E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0528313753348 -1.053E+00 2.090E-10 2.137E-02 1.572E-03 1.703E-02
ETOT 2 -1.0528324313801 -1.056E-06 1.314E-13 1.347E-05 9.644E-04 1.800E-02
ETOT 3 -1.0528324376587 -6.279E-09 7.448E-11 9.297E-08 2.720E-05 1.802E-02
ETOT 4 -1.0528324377257 -6.701E-11 8.100E-13 6.850E-10 1.576E-06 1.803E-02
ETOT 5 -1.0528324377263 -5.684E-13 5.421E-15 2.188E-12 1.075E-07 1.803E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.075E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.62084638E-03 sigma(3 2)= 3.36410971E-04
sigma(2 2)= -5.45673302E-03 sigma(3 1)= -2.45760594E-04
sigma(3 3)= -5.45673302E-03 sigma(2 1)= -2.45760594E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.684E-13, res2: 2.188E-12, residm: 5.421E-15, diffor: 1.075E-07, }
etotal : -1.05283244E+00
entropy : 0.00000000E+00
fermie : 3.13212095E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.62084638E-03, -2.45760594E-04, -2.45760594E-04, ]
- [ -2.45760594E-04, -5.45673302E-03, 3.36410971E-04, ]
- [ -2.45760594E-04, 3.36410971E-04, -5.45673302E-03, ]
pressure_GPa: 1.4254E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.5299E-01, 2.4944E-01, 2.4944E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.33357890E-02, 1.80256556E-02, 1.80256556E-02, ]
- [ 1.33357890E-02, -1.80256556E-02, -1.80256556E-02, ]
force_length_stats: {min: 2.87696331E-02, max: 2.87696331E-02, mean: 2.87696331E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40496084
2 2.00000 2.43507898
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.65895787207543E+00 7.48306315184444E-01 7.48306315184444E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.52985957358475E-01 2.49435438394815E-01 2.49435438394815E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.80257E-02 1.66102E-02 (free atoms)
-1.33357889726372E-02 1.80256555905295E-02 1.80256555905295E-02
1.33357889726372E-02 -1.80256555905295E-02 -1.80256555905295E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.00073669179117E-02 -5.40769667715885E-02 -5.40769667715885E-02
-4.00073669179117E-02 5.40769667715885E-02 5.40769667715885E-02
Total energy (etotal) [Ha]= -1.05283243772625E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.40208E-04
Relative =-7.98364E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0594449966092 -1.059E+00 1.493E-07 3.056E+00 3.213E-02 1.709E-02
ETOT 2 -1.0596439154367 -1.989E-04 2.840E-10 8.197E-03 2.822E-03 1.667E-02
ETOT 3 -1.0596454049886 -1.490E-06 7.727E-09 5.876E-05 2.589E-04 1.661E-02
ETOT 4 -1.0596454196120 -1.462E-08 6.968E-11 7.784E-08 1.698E-05 1.661E-02
ETOT 5 -1.0596454196345 -2.248E-11 1.899E-13 1.059E-10 9.168E-08 1.661E-02
ETOT 6 -1.0596454196345 -2.420E-14 2.294E-16 3.830E-13 3.372E-08 1.661E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.372E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.51058076E-03 sigma(3 2)= -2.01742797E-04
sigma(2 2)= -5.83853298E-03 sigma(3 1)= 3.56909308E-04
sigma(3 3)= -5.83853298E-03 sigma(2 1)= 3.56909308E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.420E-14, res2: 3.830E-13, residm: 2.294E-16, diffor: 3.372E-08, }
etotal : -1.05964542E+00
entropy : 0.00000000E+00
fermie : 2.37981949E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.51058076E-03, 3.56909308E-04, 3.56909308E-04, ]
- [ 3.56909308E-04, -5.83853298E-03, -2.01742797E-04, ]
- [ 3.56909308E-04, -2.01742797E-04, -5.83853298E-03, ]
pressure_GPa: 1.7837E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.2680E-01, 1.4858E-01, 1.4858E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.66108798E-02, -1.10059591E-02, -1.10059591E-02, ]
- [ -1.66108798E-02, 1.10059591E-02, 1.10059591E-02, ]
force_length_stats: {min: 2.27636465E-02, max: 2.27636465E-02, mean: 2.27636465E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44326224
2 2.00000 2.48307569
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.88039340353119E+00 4.45727606852500E-01 4.45727606852500E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.26797801177062E-01 1.48575868950833E-01 1.48575868950833E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66109E-02 1.31426E-02 (free atoms)
1.66108798188736E-02 -1.10059591075715E-02 -1.10059591075715E-02
-1.66108798188736E-02 1.10059591075715E-02 1.10059591075715E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.98326394566209E-02 3.30178773227145E-02 3.30178773227145E-02
4.98326394566209E-02 -3.30178773227145E-02 -3.30178773227145E-02
Total energy (etotal) [Ha]= -1.05964541963448E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.81298E-03
Relative =-6.45023E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0605536931136 -1.061E+00 2.658E-09 1.338E-01 2.235E-02 5.737E-03
ETOT 2 -1.0605580029015 -4.310E-06 6.836E-13 1.312E-04 1.980E-03 3.757E-03
ETOT 3 -1.0605580262603 -2.336E-08 1.347E-10 1.454E-06 7.390E-05 3.690E-03
ETOT 4 -1.0605580266438 -3.834E-10 2.714E-12 3.282E-09 5.306E-06 3.685E-03
ETOT 5 -1.0605580266449 -1.084E-12 6.837E-15 1.006E-11 9.775E-08 3.685E-03
ETOT 6 -1.0605580266449 -1.554E-15 3.865E-17 1.246E-14 8.365E-09 3.685E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.365E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.39463870E-03 sigma(3 2)= -4.94127994E-05
sigma(2 2)= -5.79704225E-03 sigma(3 1)= 3.12300245E-05
sigma(3 3)= -5.79704225E-03 sigma(2 1)= 3.12300245E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.554E-15, res2: 1.246E-14, residm: 3.865E-17, diffor: 8.365E-09, }
etotal : -1.06055803E+00
entropy : 0.00000000E+00
fermie : 2.56850510E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.39463870E-03, 3.12300245E-05, 3.12300245E-05, ]
- [ 3.12300245E-05, -5.79704225E-03, -4.94127994E-05, ]
- [ 3.12300245E-05, -4.94127994E-05, -5.79704225E-03, ]
pressure_GPa: 1.6661E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.1074E-01, 1.6786E-01, 1.6786E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.68465208E-03, -7.99254428E-04, -7.99254428E-04, ]
- [ 3.68465208E-03, 7.99254428E-04, 7.99254428E-04, ]
force_length_stats: {min: 3.85412457E-03, max: 3.85412457E-03, mean: 3.85412457E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44435709
2 2.00000 2.48782620
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.83222616124799E+00 5.03565454960496E-01 5.03565454960496E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.10742053749330E-01 1.67855151653499E-01 1.67855151653499E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.68465E-03 2.22518E-03 (free atoms)
-3.68465207987723E-03 -7.99254428132395E-04 -7.99254428132395E-04
3.68465207987723E-03 7.99254428132395E-04 7.99254428132395E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.10539562396317E-02 2.39776328439719E-03 2.39776328439719E-03
-1.10539562396317E-02 -2.39776328439719E-03 -2.39776328439719E-03
Total energy (etotal) [Ha]= -1.06055802664486E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.12607E-04
Relative =-8.60867E-04
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0605700643993 -1.061E+00 1.342E-11 3.938E-04 8.214E-04 2.863E-03
ETOT 2 -1.0605701005747 -3.618E-08 4.722E-14 2.516E-07 1.245E-04 2.988E-03
ETOT 3 -1.0605701006388 -6.408E-11 5.920E-13 2.622E-09 3.912E-06 2.992E-03
ETOT 4 -1.0605701006398 -9.277E-13 9.634E-15 1.124E-11 1.353E-07 2.992E-03
ETOT 5 -1.0605701006398 1.998E-15 2.903E-17 4.031E-14 4.722E-09 2.992E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.722E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.43997620E-03 sigma(3 2)= -5.63878995E-05
sigma(2 2)= -5.79893946E-03 sigma(3 1)= 4.40060998E-05
sigma(3 3)= -5.79893946E-03 sigma(2 1)= 4.40060998E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.998E-15, res2: 4.031E-14, residm: 2.903E-17, diffor: 4.722E-09, }
etotal : -1.06057010E+00
entropy : 0.00000000E+00
fermie : 2.56060520E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.43997620E-03, 4.40060998E-05, 4.40060998E-05, ]
- [ 4.40060998E-05, -5.79893946E-03, -5.63878995E-05, ]
- [ 4.40060998E-05, -5.63878995E-05, -5.79893946E-03, ]
pressure_GPa: 1.6709E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.1216E-01, 1.6751E-01, 1.6751E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.99179627E-03, -1.20423912E-03, -1.20423912E-03, ]
- [ 2.99179627E-03, 1.20423912E-03, 1.20423912E-03, ]
force_length_stats: {min: 3.44256135E-03, max: 3.44256135E-03, mean: 3.44256135E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44395992
2 2.00000 2.47519418
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.83646555298240E+00 5.02521787411364E-01 5.02521787411364E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.12155184327468E-01 1.67507262470455E-01 1.67507262470455E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.99180E-03 1.98756E-03 (free atoms)
-2.99179626898741E-03 -1.20423912333556E-03 -1.20423912333556E-03
2.99179626898741E-03 1.20423912333556E-03 1.20423912333556E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.97538880696222E-03 3.61271737000669E-03 3.61271737000669E-03
-8.97538880696222E-03 -3.61271737000669E-03 -3.61271737000669E-03
Total energy (etotal) [Ha]= -1.06057010063975E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.20740E-05
Relative =-1.13845E-05
--- Iteration: ( 6/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0606139367893 -1.061E+00 1.871E-10 5.303E-03 2.447E-03 2.217E-03
ETOT 2 -1.0606143496493 -4.129E-07 4.882E-13 4.774E-06 5.154E-04 2.268E-03
ETOT 3 -1.0606143507118 -1.062E-09 8.254E-12 6.053E-08 1.477E-05 2.269E-03
ETOT 4 -1.0606143507300 -1.829E-11 1.596E-13 1.708E-10 3.702E-07 2.269E-03
ETOT 5 -1.0606143507301 -6.128E-14 4.165E-16 3.988E-13 2.128E-08 2.269E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.128E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56085197E-03 sigma(3 2)= -7.59216713E-05
sigma(2 2)= -5.80360290E-03 sigma(3 1)= 8.02070672E-05
sigma(3 3)= -5.80360290E-03 sigma(2 1)= 8.02070672E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -6.128E-14, res2: 3.988E-13, residm: 4.165E-16, diffor: 2.128E-08, }
etotal : -1.06061435E+00
entropy : 0.00000000E+00
fermie : 2.54202126E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.56085197E-03, 8.02070672E-05, 8.02070672E-05, ]
- [ 8.02070672E-05, -5.80360290E-03, -7.59216713E-05, ]
- [ 8.02070672E-05, -7.59216713E-05, -5.80360290E-03, ]
pressure_GPa: 1.6837E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.1779E-01, 1.6843E-01, 1.6843E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.07520196E-03, -2.26885611E-03, -2.26885611E-03, ]
- [ 1.07520196E-03, 2.26885611E-03, 2.26885611E-03, ]
force_length_stats: {min: 3.38400286E-03, max: 3.38400286E-03, mean: 3.38400286E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44155047
2 2.00000 2.46943221
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.85336686087687E+00 5.05282102362992E-01 5.05282102362992E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.17788953625623E-01 1.68427367454331E-01 1.68427367454331E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.26886E-03 1.95375E-03 (free atoms)
-1.07520195509418E-03 -2.26885610954574E-03 -2.26885610954574E-03
1.07520195509418E-03 2.26885610954574E-03 2.26885610954574E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.22560586528255E-03 6.80656832863721E-03 6.80656832863721E-03
-3.22560586528255E-03 -6.80656832863721E-03 -6.80656832863721E-03
Total energy (etotal) [Ha]= -1.06061435073011E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.42501E-05
Relative =-4.17221E-05
--- Iteration: ( 7/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0606928641417 -1.061E+00 8.502E-10 2.611E-02 3.081E-03 2.986E-03
ETOT 2 -1.0606945762780 -1.712E-06 1.748E-12 2.769E-05 8.578E-04 3.413E-03
ETOT 3 -1.0606945819722 -5.694E-09 3.896E-11 3.707E-07 2.231E-05 3.426E-03
ETOT 4 -1.0606945820783 -1.061E-10 7.504E-13 6.913E-10 9.230E-07 3.427E-03
ETOT 5 -1.0606945820786 -2.649E-13 1.737E-15 1.710E-12 6.764E-08 3.427E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 6.764E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68600221E-03 sigma(3 2)= -1.00614111E-04
sigma(2 2)= -5.80962041E-03 sigma(3 1)= 1.24783131E-04
sigma(3 3)= -5.80962041E-03 sigma(2 1)= 1.24783131E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.649E-13, res2: 1.710E-12, residm: 1.737E-15, diffor: 6.764E-08, }
etotal : -1.06069458E+00
entropy : 0.00000000E+00
fermie : 2.52660205E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68600221E-03, 1.24783131E-04, 1.24783131E-04, ]
- [ 1.24783131E-04, -5.80962041E-03, -1.00614111E-04, ]
- [ 1.24783131E-04, -1.00614111E-04, -5.80962041E-03, ]
pressure_GPa: 1.6971E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.2773E-01, 1.7315E-01, 1.7315E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.12584267E-03, -3.42701419E-03, -3.42701419E-03, ]
- [ -1.12584267E-03, 3.42701419E-03, 3.42701419E-03, ]
force_length_stats: {min: 4.97557778E-03, max: 4.97557778E-03, mean: 4.97557778E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43633051
2 2.00000 2.47444496
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.88317518493331E+00 5.19454484677567E-01 5.19454484677567E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.27725061644437E-01 1.73151494892522E-01 1.73151494892522E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.42701E-03 2.87265E-03 (free atoms)
1.12584267356548E-03 -3.42701418657909E-03 -3.42701418657909E-03
-1.12584267356548E-03 3.42701418657909E-03 3.42701418657909E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.37752802069645E-03 1.02810425597373E-02 1.02810425597373E-02
3.37752802069645E-03 -1.02810425597373E-02 -1.02810425597373E-02
Total energy (etotal) [Ha]= -1.06069458207858E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.02313E-05
Relative =-7.56432E-05
--- Iteration: ( 8/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0609268863791 -1.061E+00 7.649E-09 2.265E-01 5.620E-03 6.746E-03
ETOT 2 -1.0609383544573 -1.147E-05 1.040E-11 2.727E-04 2.256E-03 5.064E-03
ETOT 3 -1.0609384048042 -5.035E-08 2.770E-10 3.275E-06 6.143E-05 5.126E-03
ETOT 4 -1.0609384056715 -8.672E-10 4.557E-12 6.159E-09 4.083E-06 5.130E-03
ETOT 5 -1.0609384056737 -2.181E-12 1.033E-14 1.234E-11 1.987E-07 5.130E-03
ETOT 6 -1.0609384056737 -1.044E-14 4.962E-17 2.516E-14 1.365E-08 5.130E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.365E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.82788582E-03 sigma(3 2)= -1.52392349E-04
sigma(2 2)= -5.82335510E-03 sigma(3 1)= 2.04437377E-04
sigma(3 3)= -5.82335510E-03 sigma(2 1)= 2.04437377E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.044E-14, res2: 2.516E-14, residm: 4.962E-17, diffor: 1.365E-08, }
etotal : -1.06093841E+00
entropy : 0.00000000E+00
fermie : 2.51744980E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.82788582E-03, 2.04437377E-04, 2.04437377E-04, ]
- [ 2.04437377E-04, -5.82335510E-03, -1.52392349E-04, ]
- [ 2.04437377E-04, -1.52392349E-04, -5.82335510E-03, ]
pressure_GPa: 1.7137E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5604E-01, 1.9199E-01, 1.9199E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.43343954E-03, -5.12966455E-03, -5.12966455E-03, ]
- [ -4.43343954E-03, 5.12966455E-03, 5.12966455E-03, ]
force_length_stats: {min: 8.50189996E-03, max: 8.50189996E-03, mean: 8.50189996E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42130854
2 2.00000 2.46608434
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.96811983942941E+00 5.75978861161460E-01 5.75978861161460E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.56039946476471E-01 1.91992953720487E-01 1.91992953720487E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.12966E-03 4.90857E-03 (free atoms)
4.43343953713614E-03 -5.12966454866412E-03 -5.12966454866412E-03
-4.43343953713614E-03 5.12966454866412E-03 5.12966454866412E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.33003186114084E-02 1.53889936459924E-02 1.53889936459924E-02
1.33003186114084E-02 -1.53889936459924E-02 -1.53889936459924E-02
Total energy (etotal) [Ha]= -1.06093840567369E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.43824E-04
Relative =-2.29845E-04
--- Iteration: ( 9/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0523979756690 -1.052E+00 5.634E-07 5.514E+00 2.101E-02 1.588E-02
ETOT 2 -1.0530453946224 -6.474E-04 2.243E-10 3.704E-02 4.814E-03 1.811E-02
ETOT 3 -1.0530544905495 -9.096E-06 1.046E-07 1.714E-04 3.156E-04 1.833E-02
ETOT 4 -1.0530545579726 -6.742E-08 7.466E-10 5.427E-07 1.548E-05 1.835E-02
ETOT 5 -1.0530545584212 -4.487E-10 3.018E-12 2.940E-09 1.002E-06 1.835E-02
ETOT 6 -1.0530545584227 -1.436E-12 1.448E-14 4.650E-12 1.285E-07 1.835E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.285E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.27175498E-03 sigma(3 2)= 3.52149487E-04
sigma(2 2)= -4.19138337E-03 sigma(3 1)= -1.02578091E-04
sigma(3 3)= -4.19138337E-03 sigma(2 1)= -1.02578091E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.436E-12, res2: 4.650E-12, residm: 1.448E-14, diffor: 1.285E-07, }
etotal : -1.05305456E+00
entropy : 0.00000000E+00
fermie : 3.09690802E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.27175498E-03, -1.02578091E-04, -1.02578091E-04, ]
- [ -1.02578091E-04, -4.19138337E-03, 3.52149487E-04, ]
- [ -1.02578091E-04, 3.52149487E-04, -4.19138337E-03, ]
pressure_GPa: 1.4372E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 9.3421E-01, 3.9722E-01, 3.9722E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.86316433E-03, 1.83486384E-02, 1.83486384E-02, ]
- [ 4.86316433E-03, -1.83486384E-02, -1.83486384E-02, ]
force_length_stats: {min: 2.64006710E-02, max: 2.64006710E-02, mean: 2.64006710E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43470528
2 2.00000 2.48028904
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.80264309667809E+00 1.19166659700198E+00 1.19166659700198E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
9.34214365559362E-01 3.97222199000660E-01 3.97222199000660E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83486E-02 1.52424E-02 (free atoms)
-4.86316432516215E-03 1.83486384099806E-02 1.83486384099806E-02
4.86316432516215E-03 -1.83486384099806E-02 -1.83486384099806E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.45894929754865E-02 -5.50459152299419E-02 -5.50459152299419E-02
-1.45894929754865E-02 5.50459152299419E-02 5.50459152299419E-02
Total energy (etotal) [Ha]= -1.05305455842266E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 7.88385E-03
Relative = 7.45873E-03
--- Iteration: (10/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0604466676023 -1.060E+00 4.872E-07 6.824E+00 1.703E-02 1.322E-03
ETOT 2 -1.0612564683691 -8.098E-04 5.891E-10 4.236E-02 4.848E-03 3.525E-03
ETOT 3 -1.0612652613573 -8.793E-06 2.223E-08 2.339E-04 4.532E-04 3.837E-03
ETOT 4 -1.0612653307445 -6.939E-08 3.659E-10 3.779E-07 3.845E-05 3.853E-03
ETOT 5 -1.0612653308751 -1.306E-10 8.801E-13 1.568E-09 8.066E-07 3.853E-03
ETOT 6 -1.0612653308756 -4.916E-13 2.527E-15 3.230E-12 9.007E-08 3.852E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.007E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.75345659E-03 sigma(3 2)= -1.53689270E-04
sigma(2 2)= -5.79554927E-03 sigma(3 1)= 1.89327371E-04
sigma(3 3)= -5.79554927E-03 sigma(2 1)= 1.89327371E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.916E-13, res2: 3.230E-12, residm: 2.527E-15, diffor: 9.007E-08, }
etotal : -1.06126533E+00
entropy : 0.00000000E+00
fermie : 2.55045669E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.75345659E-03, 1.89327371E-04, 1.89327371E-04, ]
- [ 1.89327371E-04, -5.79554927E-03, -1.53689270E-04, ]
- [ 1.89327371E-04, -1.53689270E-04, -5.79554927E-03, ]
pressure_GPa: 1.7010E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.8755E-01, 2.1716E-01, 2.1716E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.14153118E-03, -3.85244240E-03, -3.85244240E-03, ]
- [ -3.14153118E-03, 3.85244240E-03, 3.85244240E-03, ]
force_length_stats: {min: 6.28902560E-03, max: 6.28902560E-03, mean: 6.28902560E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40790709
2 2.00000 2.45036446
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.06264973869213E+00 6.51482314821471E-01 6.51482314821471E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.87549912897377E-01 2.17160771607157E-01 2.17160771607157E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.85244E-03 3.63097E-03 (free atoms)
3.14153117927308E-03 -3.85244239611977E-03 -3.85244239611977E-03
-3.14153117927308E-03 3.85244239611977E-03 3.85244239611977E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.42459353781923E-03 1.15573271883593E-02 1.15573271883593E-02
9.42459353781923E-03 -1.15573271883593E-02 -1.15573271883593E-02
Total energy (etotal) [Ha]= -1.06126533087564E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.21077E-03
Relative =-7.76682E-03
--- Iteration: (11/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 11, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613922893321 -1.061E+00 2.455E-09 1.049E-01 3.139E-03 2.106E-03
ETOT 2 -1.0613970795518 -4.790E-06 2.782E-12 1.094E-04 1.204E-03 1.917E-03
ETOT 3 -1.0613971005919 -2.104E-08 1.534E-10 1.359E-06 3.670E-05 1.954E-03
ETOT 4 -1.0613971009692 -3.772E-10 2.180E-12 2.854E-09 2.404E-06 1.956E-03
ETOT 5 -1.0613971009703 -1.165E-12 6.160E-15 7.593E-12 1.677E-07 1.956E-03
ETOT 6 -1.0613971009703 -2.665E-15 2.836E-17 1.467E-14 1.303E-08 1.956E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.303E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68329471E-03 sigma(3 2)= -1.23885154E-04
sigma(2 2)= -5.75092812E-03 sigma(3 1)= 1.42966407E-04
sigma(3 3)= -5.75092812E-03 sigma(2 1)= 1.42966407E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 11, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.665E-15, res2: 1.467E-14, residm: 2.836E-17, diffor: 1.303E-08, }
etotal : -1.06139710E+00
entropy : 0.00000000E+00
fermie : 2.57954056E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68329471E-03, 1.42966407E-04, 1.42966407E-04, ]
- [ 1.42966407E-04, -5.75092812E-03, -1.23885154E-04, ]
- [ 1.42966407E-04, -1.23885154E-04, -5.75092812E-03, ]
pressure_GPa: 1.6853E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.0346E-01, 2.3042E-01, 2.3042E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.12354814E-03, -1.95617907E-03, -1.95617907E-03, ]
- [ -1.12354814E-03, 1.95617907E-03, 1.95617907E-03, ]
force_length_stats: {min: 2.98590581E-03, max: 2.98590581E-03, mean: 2.98590581E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40326414
2 2.00000 2.45222372
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.11037243235631E+00 6.91268304486461E-01 6.91268304486461E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.03457477452102E-01 2.30422768162154E-01 2.30422768162154E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.95618E-03 1.72391E-03 (free atoms)
1.12354813512407E-03 -1.95617907157770E-03 -1.95617907157770E-03
-1.12354813512407E-03 1.95617907157770E-03 1.95617907157770E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.37064440537220E-03 5.86853721473310E-03 5.86853721473310E-03
3.37064440537220E-03 -5.86853721473310E-03 -5.86853721473310E-03
Total energy (etotal) [Ha]= -1.06139710097033E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.31770E-04
Relative =-1.24155E-04
--- Iteration: (12/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 12, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614572674635 -1.061E+00 3.802E-09 1.517E-01 4.279E-03 2.322E-03
ETOT 2 -1.0614637404843 -6.473E-06 3.603E-12 1.595E-04 1.348E-03 1.493E-03
ETOT 3 -1.0614637717879 -3.130E-08 2.677E-10 1.911E-06 4.159E-05 1.528E-03
ETOT 4 -1.0614637723248 -5.368E-10 3.019E-12 4.334E-09 2.549E-06 1.528E-03
ETOT 5 -1.0614637723266 -1.829E-12 8.823E-15 1.164E-11 1.984E-07 1.528E-03
ETOT 6 -1.0614637723266 -3.775E-15 4.475E-17 2.250E-14 1.674E-08 1.528E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.674E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.61747203E-03 sigma(3 2)= -6.77263657E-05
sigma(2 2)= -5.67131714E-03 sigma(3 1)= 7.16738097E-05
sigma(3 3)= -5.67131714E-03 sigma(2 1)= 7.16738097E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 12, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 2.250E-14, residm: 4.475E-17, diffor: 1.674E-08, }
etotal : -1.06146377E+00
entropy : 0.00000000E+00
fermie : 2.61900757E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.61747203E-03, 7.16738097E-05, 7.16738097E-05, ]
- [ 7.16738097E-05, -5.67131714E-03, -6.77263657E-05, ]
- [ 7.16738097E-05, -6.77263657E-05, -5.67131714E-03, ]
pressure_GPa: 1.6633E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.2370E-01, 2.4661E-01, 2.4661E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.52781959E-03, 9.37773393E-04, 9.37773393E-04, ]
- [ 1.52781959E-03, -9.37773393E-04, -9.37773393E-04, ]
force_length_stats: {min: 2.02313385E-03, max: 2.02313385E-03, mean: 2.02313385E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39970093
2 2.00000 2.43040685
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.17109671887368E+00 7.39840169482726E-01 7.39840169482726E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.23698906291226E-01 2.46613389827575E-01 2.46613389827575E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52782E-03 1.16806E-03 (free atoms)
-1.52781958736539E-03 9.37773393385668E-04 9.37773393385668E-04
1.52781958736539E-03 -9.37773393385668E-04 -9.37773393385668E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.58345876209616E-03 -2.81332018015700E-03 -2.81332018015700E-03
-4.58345876209616E-03 2.81332018015700E-03 2.81332018015700E-03
Total energy (etotal) [Ha]= -1.06146377232660E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.66714E-05
Relative =-6.28127E-05
--- Iteration: (13/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 13, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614695238016 -1.061E+00 4.873E-11 3.799E-03 4.800E-04 1.048E-03
ETOT 2 -1.0614697266486 -2.028E-07 1.627E-13 3.385E-06 2.616E-04 1.309E-03
ETOT 3 -1.0614697273701 -7.215E-10 6.536E-12 4.181E-08 7.694E-06 1.317E-03
ETOT 4 -1.0614697273827 -1.257E-11 8.261E-14 1.153E-10 2.149E-07 1.317E-03
ETOT 5 -1.0614697273827 -5.440E-14 4.661E-16 3.676E-13 2.588E-08 1.317E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.588E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.62784409E-03 sigma(3 2)= -7.15289318E-05
sigma(2 2)= -5.67108066E-03 sigma(3 1)= 7.52200845E-05
sigma(3 3)= -5.67108066E-03 sigma(2 1)= 7.52200845E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 13, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.440E-14, res2: 3.676E-13, residm: 4.661E-16, diffor: 2.588E-08, }
etotal : -1.06146973E+00
entropy : 0.00000000E+00
fermie : 2.61750370E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.62784409E-03, 7.52200845E-05, 7.52200845E-05, ]
- [ 7.52200845E-05, -5.67108066E-03, -7.15289318E-05, ]
- [ 7.52200845E-05, -7.15289318E-05, -5.67108066E-03, ]
pressure_GPa: 1.6642E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.2720E-01, 2.4829E-01, 2.4829E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.31723245E-03, 8.44089343E-04, 8.44089343E-04, ]
- [ 1.31723245E-03, -8.44089343E-04, -8.44089343E-04, ]
force_length_stats: {min: 1.77765997E-03, max: 1.77765997E-03, mean: 1.77765997E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39943640
2 2.00000 2.42405548
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.18160592982426E+00 7.44884344245000E-01 7.44884344245000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.27201976608087E-01 2.48294781415000E-01 2.48294781415000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31723E-03 1.02633E-03 (free atoms)
-1.31723244999528E-03 8.44089343331958E-04 8.44089343331958E-04
1.31723244999528E-03 -8.44089343331958E-04 -8.44089343331958E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.95169734998583E-03 -2.53226802999587E-03 -2.53226802999587E-03
-3.95169734998583E-03 2.53226802999587E-03 2.53226802999587E-03
Total energy (etotal) [Ha]= -1.06146972738271E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.95506E-06
Relative =-5.61021E-06
--- Iteration: (14/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 14, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614804898688 -1.061E+00 1.006E-09 7.078E-02 2.562E-03 1.245E-03
ETOT 2 -1.0614839034960 -3.414E-06 3.019E-12 6.724E-05 1.349E-03 1.535E-04
ETOT 3 -1.0614839172672 -1.377E-08 1.333E-10 7.939E-07 3.929E-05 1.431E-04
ETOT 4 -1.0614839174954 -2.282E-10 1.348E-12 2.131E-09 1.091E-06 1.442E-04
ETOT 5 -1.0614839174964 -9.257E-13 4.215E-15 6.273E-12 1.078E-07 1.441E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.078E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.67831317E-03 sigma(3 2)= -9.62888091E-05
sigma(2 2)= -5.67870976E-03 sigma(3 1)= 9.63571329E-05
sigma(3 3)= -5.67870976E-03 sigma(2 1)= 9.63571329E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 14, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -9.257E-13, res2: 6.273E-12, residm: 4.215E-15, diffor: 1.078E-07, }
etotal : -1.06148392E+00
entropy : 0.00000000E+00
fermie : 2.60685762E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.67831317E-03, 9.63571329E-05, 9.63571329E-05, ]
- [ 9.63571329E-05, -5.67870976E-03, -9.62888091E-05, ]
- [ 9.63571329E-05, -9.62888091E-05, -5.67870976E-03, ]
pressure_GPa: 1.6707E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4404E-01, 2.5569E-01, 2.5569E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.44077239E-04, 1.39781245E-04, 1.39781245E-04, ]
- [ 1.44077239E-04, -1.39781245E-04, -1.39781245E-04, ]
force_length_stats: {min: 2.44613662E-04, max: 2.44613662E-04, mean: 2.44613662E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39891280
2 2.00000 2.41560427
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.23212722747163E+00 7.67062350984758E-01 7.67062350984758E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.44042409157208E-01 2.55687450328253E-01 2.55687450328253E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44077E-04 1.41228E-04 (free atoms)
-1.44077238873324E-04 1.39781245041772E-04 1.39781245041772E-04
1.44077238873324E-04 -1.39781245041772E-04 -1.39781245041772E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.32231716619973E-04 -4.19343735125316E-04 -4.19343735125316E-04
-4.32231716619973E-04 4.19343735125316E-04 4.19343735125316E-04
Total energy (etotal) [Ha]= -1.06148391749636E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.41901E-05
Relative =-1.33683E-05
--- Iteration: (15/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 15, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614840004089 -1.061E+00 5.051E-13 2.263E-05 1.977E-04 5.789E-05
ETOT 2 -1.0614840024274 -2.019E-09 2.087E-15 1.209E-08 2.045E-05 3.743E-05
ETOT 3 -1.0614840024304 -2.956E-12 2.615E-14 8.662E-11 7.961E-07 3.664E-05
ETOT 4 -1.0614840024304 -3.508E-14 2.735E-16 3.105E-13 3.867E-08 3.660E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 3.867E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68281497E-03 sigma(3 2)= -1.00723542E-04
sigma(2 2)= -5.68325625E-03 sigma(3 1)= 1.00807465E-04
sigma(3 3)= -5.68325625E-03 sigma(2 1)= 1.00807465E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 15, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.508E-14, res2: 3.105E-13, residm: 2.735E-16, diffor: 3.867E-08, }
etotal : -1.06148400E+00
entropy : 0.00000000E+00
fermie : 2.60460092E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68281497E-03, 1.00807465E-04, 1.00807465E-04, ]
- [ 1.00807465E-04, -5.68325625E-03, -1.00723542E-04, ]
- [ 1.00807465E-04, -1.00723542E-04, -5.68325625E-03, ]
pressure_GPa: 1.6720E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4419E-01, 2.5550E-01, 2.5550E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.18217891E-05, -3.66001772E-05, -3.66001772E-05, ]
- [ -3.18217891E-05, 3.66001772E-05, 3.66001772E-05, ]
force_length_stats: {min: 6.07599556E-05, max: 6.07599556E-05, mean: 6.07599556E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892247
2 2.00000 2.41557664
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.23257729018593E+00 7.66485279746564E-01 7.66485279746564E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.44192430061978E-01 2.55495093248855E-01 2.55495093248855E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.66002E-05 3.50798E-05 (free atoms)
3.18217890746612E-05 -3.66001772054818E-05 -3.66001772054818E-05
-3.18217890746612E-05 3.66001772054818E-05 3.66001772054818E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.54653672239837E-05 1.09800531616445E-04 1.09800531616445E-04
9.54653672239837E-05 -1.09800531616445E-04 -1.09800531616445E-04
Total energy (etotal) [Ha]= -1.06148400243042E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.49341E-08
Relative =-8.00144E-08
--- Iteration: (16/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 16, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614840088584 -1.061E+00 2.298E-13 1.313E-05 4.762E-05 1.102E-05
ETOT 2 -1.0614840094839 -6.255E-10 3.167E-16 1.133E-08 1.079E-05 2.266E-07
ETOT 3 -1.0614840094862 -2.314E-12 2.183E-14 1.376E-10 2.966E-07 3.326E-07
ETOT 4 -1.0614840094863 -4.330E-14 2.614E-16 3.746E-13 2.053E-08 3.342E-07
At SCF step 4, forces are converged :
for the second time, max diff in force= 2.053E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68218203E-03 sigma(3 2)= -9.98905703E-05
sigma(2 2)= -5.68222146E-03 sigma(3 1)= 9.98978863E-05
sigma(3 3)= -5.68222146E-03 sigma(2 1)= 9.98978863E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, itime: 16, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.330E-14, res2: 3.746E-13, residm: 2.614E-16, diffor: 2.053E-08, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60504919E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68218203E-03, 9.98978863E-05, 9.98978863E-05, ]
- [ 9.98978863E-05, -5.68222146E-03, -9.98905703E-05, ]
- [ 9.98978863E-05, -9.98905703E-05, -5.68222146E-03, ]
pressure_GPa: 1.6718E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4435E-01, 2.5563E-01, 2.5563E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.34231084E-07, -9.05023563E-08, -9.05023563E-08, ]
- [ 3.34231084E-07, 9.05023563E-08, 9.05023563E-08, ]
force_length_stats: {min: 3.57899107E-07, max: 3.57899107E-07, mean: 3.57899107E-07, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892050
2 2.00000 2.41558206
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.23304101913285E+00 7.66876500701096E-01 7.66876500701096E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.44347006377615E-01 2.55625500233699E-01 2.55625500233699E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.34231E-07 2.06633E-07 (free atoms)
-3.34231084141036E-07 -9.05023563013061E-08 -9.05023563013061E-08
3.34231084141036E-07 9.05023563013061E-08 9.05023563013061E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.00269325242311E-06 2.71507068903918E-07 2.71507068903918E-07
-1.00269325242311E-06 -2.71507068903918E-07 -2.71507068903918E-07
Total energy (etotal) [Ha]= -1.06148400948625E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.05584E-09
Relative =-6.64715E-09
At Broyd/MD step 16, gradients are converged :
max grad (force/stress) = 3.3423E-07 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.037E-17; max= 26.139E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.744347006378 0.255625500234 0.255625500234
rms dE/dt= 6.1990E-07; max dE/dt= 1.0017E-06; dE/dt below (all hartree)
1 0.000001001699 0.000000271780 0.000000271780
2 -0.000001003687 -0.000000271234 -0.000000271234
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.18167441317169 0.40581356597427 0.40581356597427
cartesian forces (hartree/bohr) at end:
1 -0.00000033423108 -0.00000009050236 -0.00000009050236
2 0.00000033423108 0.00000009050236 0.00000009050236
frms,max,avg= 2.0663315E-07 3.3423108E-07 3.314E-10 -9.099E-11 -9.099E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00001718685193 -0.00000465381788 -0.00000465381788
2 0.00001718685193 0.00000465381788 0.00000465381788
frms,max,avg= 1.0625503E-05 1.7186852E-05 1.704E-08 -4.679E-09 -4.679E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26050 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44565
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 4, itime: 16, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869883317489E+00
hartree : 1.05643726248084E-01
xc : -7.93851663309400E-01
Ewald energy : -1.02548942147606E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52705784842481E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400948625E+00
total_energy_eV : -2.88844488433824E+01
band_energy : -1.80526485666546E-01
...
rms coord change= 7.9802E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.195474406378 -0.000011499766 -0.000011499766
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68218203E-03 sigma(3 2)= -9.98905703E-05
sigma(2 2)= -5.68222146E-03 sigma(3 1)= 9.98978863E-05
sigma(3 3)= -5.68222146E-03 sigma(2 1)= 9.98978863E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6718E+02 GPa]
- sigma(1 1)= -1.67175539E+02 sigma(3 2)= -2.93888155E+00
- sigma(2 2)= -1.67176699E+02 sigma(3 1)= 2.93909679E+00
- sigma(3 3)= -1.67176699E+02 sigma(2 1)= 2.93909679E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 2.488E-02 2.488E-02
ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 3.194E-03 2.168E-02
ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 1.574E-04 2.153E-02
ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 1.943E-05 2.151E-02
ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 2.151E-02
ETOT 6 -1.0576533531484 -3.775E-15 1.154E-17 1.552E-15 6.162E-09 2.151E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ]
- [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ 2.15075654E-02, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 3.26647832E-02, max: 3.26647832E-02, mean: 3.26647832E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.15076E-02 1.88590E-02 (free atoms)
-2.15075653929351E-02 1.73840831537392E-02 1.73840831537392E-02
2.15075653929351E-02 -1.73840831537392E-02 -1.73840831537392E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.45226961788054E-02 -5.21522494612177E-02 -5.21522494612177E-02
-6.45226961788054E-02 5.21522494612177E-02 5.21522494612177E-02
Total energy (etotal) [Ha]= -1.05765335314837E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0586737153936 -1.059E+00 4.205E-10 2.613E-02 2.618E-03 1.918E-02
ETOT 2 -1.0586754891676 -1.774E-06 4.928E-13 1.399E-05 8.019E-04 1.998E-02
ETOT 3 -1.0586754943727 -5.205E-09 4.389E-11 8.425E-08 2.553E-05 2.001E-02
ETOT 4 -1.0586754944219 -4.923E-11 4.371E-13 4.206E-10 1.464E-06 2.001E-02
ETOT 5 -1.0586754944222 -2.851E-13 2.914E-15 1.652E-12 8.753E-08 2.001E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.753E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.66167928E-03 sigma(3 2)= 2.93563626E-04
sigma(2 2)= -5.38378205E-03 sigma(3 1)= -3.62511964E-04
sigma(3 3)= -5.38378205E-03 sigma(2 1)= -3.62511964E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.851E-13, res2: 1.652E-12, residm: 2.914E-15, diffor: 8.753E-08, }
etotal : -1.05867549E+00
entropy : 0.00000000E+00
fermie : 2.91627846E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.66167928E-03, -3.62511964E-04, -3.62511964E-04, ]
- [ -3.62511964E-04, -5.38378205E-03, 2.93563626E-04, ]
- [ -3.62511964E-04, 2.93563626E-04, -5.38378205E-03, ]
pressure_GPa: 1.5131E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.5379E-01, 2.4984E-01, 2.4984E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.00077914E-02, 1.55901808E-02, 1.55901808E-02, ]
- [ 2.00077914E-02, -1.55901808E-02, -1.55901808E-02, ]
force_length_stats: {min: 2.97727928E-02, max: 2.97727928E-02, mean: 2.97727928E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40125964
2 2.00000 2.43418431
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.96136096539294E+00 7.49526916846261E-01 7.49526916846261E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.53786988464312E-01 2.49842305615420E-01 2.49842305615420E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.00078E-02 1.71893E-02 (free atoms)
-2.00077913609749E-02 1.55901808482216E-02 1.55901808482216E-02
2.00077913609749E-02 -1.55901808482216E-02 -1.55901808482216E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.00233740829248E-02 -4.67705425446647E-02 -4.67705425446647E-02
-6.00233740829248E-02 4.67705425446647E-02 4.67705425446647E-02
Total energy (etotal) [Ha]= -1.05867549442223E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02214E-03
Relative =-9.65957E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613141348580 -1.061E+00 1.450E-08 4.041E-01 2.326E-02 4.307E-03
ETOT 2 -1.0613433854318 -2.925E-05 6.024E-11 2.777E-04 3.134E-03 1.502E-03
ETOT 3 -1.0613434468834 -6.145E-08 5.359E-10 1.149E-06 1.127E-04 1.389E-03
ETOT 4 -1.0613434472259 -3.425E-10 3.896E-12 3.807E-09 6.369E-06 1.383E-03
ETOT 5 -1.0613434472281 -2.237E-12 1.835E-14 1.085E-11 3.156E-07 1.383E-03
ETOT 6 -1.0613434472281 -7.550E-15 4.219E-17 2.744E-14 1.387E-08 1.383E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.387E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.63663360E-03 sigma(3 2)= -1.02500446E-04
sigma(2 2)= -5.74835275E-03 sigma(3 1)= 1.19389885E-04
sigma(3 3)= -5.74835275E-03 sigma(2 1)= 1.19389885E-04
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -7.550E-15, res2: 2.744E-14, residm: 4.219E-17, diffor: 1.387E-08, }
etotal : -1.06134345E+00
entropy : 0.00000000E+00
fermie : 2.58555778E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.63663360E-03, 1.19389885E-04, 1.19389885E-04, ]
- [ 1.19389885E-04, -5.74835275E-03, -1.02500446E-04, ]
- [ 1.19389885E-04, -1.02500446E-04, -5.74835275E-03, ]
pressure_GPa: 1.6803E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.8893E-01, 2.2256E-01, 2.2256E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.07439891E-06, -1.38262183E-03, -1.38262183E-03, ]
- [ -3.07439891E-06, 1.38262183E-03, 1.38262183E-03, ]
force_length_stats: {min: 1.95532496E-03, max: 1.95532496E-03, mean: 1.95532496E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40668649
2 2.00000 2.45782822
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.06679158588232E+00 6.67668652841171E-01 6.67668652841171E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.88930528627439E-01 2.22556217613724E-01 2.22556217613724E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38262E-03 1.12891E-03 (free atoms)
3.07439891143333E-06 -1.38262182827031E-03 -1.38262182827031E-03
-3.07439891143333E-06 1.38262182827031E-03 1.38262182827031E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.22319673430000E-06 4.14786548481092E-03 4.14786548481092E-03
9.22319673430000E-06 -4.14786548481092E-03 -4.14786548481092E-03
Total energy (etotal) [Ha]= -1.06134344722810E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.66795E-03
Relative =-2.51691E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613483592713 -1.061E+00 1.202E-11 5.266E-04 1.068E-03 1.065E-03
ETOT 2 -1.0613483756372 -1.637E-08 1.613E-15 3.695E-07 1.011E-04 9.715E-04
ETOT 3 -1.0613483757032 -6.598E-11 5.070E-13 4.394E-09 3.436E-06 9.683E-04
ETOT 4 -1.0613483757045 -1.270E-12 8.793E-15 1.108E-11 2.616E-07 9.681E-04
ETOT 5 -1.0613483757045 0.000E+00 4.264E-17 4.248E-14 8.774E-09 9.681E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.774E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.60005261E-03 sigma(3 2)= -8.57420330E-05
sigma(2 2)= -5.73389394E-03 sigma(3 1)= 9.73729782E-05
sigma(3 3)= -5.73389394E-03 sigma(2 1)= 9.73729782E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 0.000E+00, res2: 4.248E-14, residm: 4.264E-17, diffor: 8.774E-09, }
etotal : -1.06134838E+00
entropy : 0.00000000E+00
fermie : 2.59643155E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.60005261E-03, 9.73729782E-05, 9.73729782E-05, ]
- [ 9.73729782E-05, -5.73389394E-03, -8.57420330E-05, ]
- [ 9.73729782E-05, -8.57420330E-05, -5.73389394E-03, ]
pressure_GPa: 1.6738E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.8823E-01, 2.2355E-01, 2.2355E-01, H]
cartesian_forces: # hartree/bohr
- [ -9.68069148E-04, -6.23303454E-04, -6.23303454E-04, ]
- [ 9.68069148E-04, 6.23303454E-04, 6.23303454E-04, ]
force_length_stats: {min: 1.30926402E-03, max: 1.30926402E-03, mean: 1.30926402E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40661583
2 2.00000 2.45830774
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.06468241004227E+00 6.70639975233284E-01 6.70639975233284E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.88227470014089E-01 2.23546658411095E-01 2.23546658411095E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.68069E-04 7.55904E-04 (free atoms)
-9.68069148031730E-04 -6.23303453716774E-04 -6.23303453716774E-04
9.68069148031730E-04 6.23303453716774E-04 6.23303453716774E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.90420744409519E-03 1.86991036115032E-03 1.86991036115032E-03
-2.90420744409519E-03 -1.86991036115032E-03 -1.86991036115032E-03
Total energy (etotal) [Ha]= -1.06134837570450E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.92848E-06
Relative =-4.64361E-06
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613509958144 -1.061E+00 2.738E-12 1.495E-04 2.495E-04 1.197E-03
ETOT 2 -1.0613510015834 -5.769E-09 2.065E-15 1.412E-07 5.003E-05 1.203E-03
ETOT 3 -1.0613510016110 -2.757E-11 1.846E-13 1.819E-09 1.555E-06 1.203E-03
ETOT 4 -1.0613510016115 -5.187E-13 3.225E-15 3.367E-12 1.054E-07 1.203E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.054E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.59151943E-03 sigma(3 2)= -8.16087158E-05
sigma(2 2)= -5.72972387E-03 sigma(3 1)= 9.19454417E-05
sigma(3 3)= -5.72972387E-03 sigma(2 1)= 9.19454417E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.187E-13, res2: 3.367E-12, residm: 3.225E-15, diffor: 1.054E-07, }
etotal : -1.06135100E+00
entropy : 0.00000000E+00
fermie : 2.59934773E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.59151943E-03, 9.19454417E-05, 9.19454417E-05, ]
- [ 9.19454417E-05, -5.72972387E-03, -8.16087158E-05, ]
- [ 9.19454417E-05, -8.16087158E-05, -5.72972387E-03, ]
pressure_GPa: 1.6722E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.8850E-01, 2.2409E-01, 2.2409E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.20279622E-03, -4.25484470E-04, -4.25484470E-04, ]
- [ 1.20279622E-03, 4.25484470E-04, 4.25484470E-04, ]
force_length_stats: {min: 1.34491369E-03, max: 1.34491369E-03, mean: 1.34491369E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40646468
2 2.00000 2.45866007
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.06551322701039E+00 6.72283817125409E-01 6.72283817125409E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.88504409003463E-01 2.24094605708470E-01 2.24094605708470E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20280E-03 7.76486E-04 (free atoms)
-1.20279622495983E-03 -4.25484469935145E-04 -4.25484469935145E-04
1.20279622495983E-03 4.25484469935145E-04 4.25484469935145E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.60838867487948E-03 1.27645340980543E-03 1.27645340980543E-03
-3.60838867487948E-03 -1.27645340980543E-03 -1.27645340980543E-03
Total energy (etotal) [Ha]= -1.06135100161150E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.62591E-06
Relative =-2.47412E-06
--- Iteration: ( 6/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613700011082 -1.061E+00 2.465E-10 1.206E-02 1.438E-03 2.050E-03
ETOT 2 -1.0613705466728 -5.456E-07 2.562E-13 1.163E-05 4.005E-04 2.281E-03
ETOT 3 -1.0613705490152 -2.342E-09 1.623E-11 1.504E-07 1.208E-05 2.286E-03
ETOT 4 -1.0613705490588 -4.355E-11 2.802E-13 3.114E-10 8.136E-07 2.285E-03
ETOT 5 -1.0613705490589 -1.372E-13 7.883E-16 9.648E-13 5.641E-08 2.285E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 5.641E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55577923E-03 sigma(3 2)= -6.12313091E-05
sigma(2 2)= -5.70504985E-03 sigma(3 1)= 6.57931867E-05
sigma(3 3)= -5.70504985E-03 sigma(2 1)= 6.57931867E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.372E-13, res2: 9.648E-13, residm: 7.883E-16, diffor: 5.641E-08, }
etotal : -1.06137055E+00
entropy : 0.00000000E+00
fermie : 2.61464939E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.55577923E-03, 6.57931867E-05, 6.57931867E-05, ]
- [ 6.57931867E-05, -5.70504985E-03, -6.12313091E-05, ]
- [ 6.57931867E-05, -6.12313091E-05, -5.70504985E-03, ]
pressure_GPa: 1.6638E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.9267E-01, 2.2857E-01, 2.2857E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.28523917E-03, 5.98817916E-04, 5.98817916E-04, ]
- [ 2.28523917E-03, -5.98817916E-04, -5.98817916E-04, ]
force_length_stats: {min: 2.43710563E-03, max: 2.43710563E-03, mean: 2.43710563E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40498480
2 2.00000 2.45208363
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.07799792573412E+00 6.85717815270843E-01 6.85717815270843E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.92665975244705E-01 2.28572605090281E-01 2.28572605090281E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.28524E-03 1.40706E-03 (free atoms)
-2.28523916783281E-03 5.98817916015571E-04 5.98817916015571E-04
2.28523916783281E-03 -5.98817916015571E-04 -5.98817916015571E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.85571750349843E-03 -1.79645374804671E-03 -1.79645374804671E-03
-6.85571750349843E-03 1.79645374804671E-03 1.79645374804671E-03
Total energy (etotal) [Ha]= -1.06137054905893E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.95474E-05
Relative =-1.84173E-05
--- Iteration: ( 7/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613935771922 -1.061E+00 5.827E-10 2.593E-02 1.280E-03 2.323E-03
ETOT 2 -1.0613948199521 -1.243E-06 7.710E-13 2.477E-05 5.313E-04 2.855E-03
ETOT 3 -1.0613948250510 -5.099E-09 4.038E-11 3.161E-07 1.474E-05 2.868E-03
ETOT 4 -1.0613948251433 -9.231E-11 5.981E-13 7.199E-10 9.895E-07 2.868E-03
ETOT 5 -1.0613948251436 -3.229E-13 1.618E-15 2.147E-12 8.259E-08 2.868E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.259E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54460259E-03 sigma(3 2)= -4.74658205E-05
sigma(2 2)= -5.68126581E-03 sigma(3 1)= 4.92609651E-05
sigma(3 3)= -5.68126581E-03 sigma(2 1)= 4.92609651E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.229E-13, res2: 2.147E-12, residm: 1.618E-15, diffor: 8.259E-08, }
etotal : -1.06139483E+00
entropy : 0.00000000E+00
fermie : 2.62591629E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.54460259E-03, 4.92609651E-05, 4.92609651E-05, ]
- [ 4.92609651E-05, -5.68126581E-03, -4.74658205E-05, ]
- [ 4.92609651E-05, -4.74658205E-05, -5.68126581E-03, ]
pressure_GPa: 1.6581E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.0027E-01, 2.3446E-01, 2.3446E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.86808025E-03, 1.36360662E-03, 1.36360662E-03, ]
- [ 2.86808025E-03, -1.36360662E-03, -1.36360662E-03, ]
force_length_stats: {min: 3.45611491E-03, max: 3.45611491E-03, mean: 3.45611491E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40299573
2 2.00000 2.44841922
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.10081400294325E+00 7.03388914986685E-01 7.03388914986685E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.00271334314417E-01 2.34462971662228E-01 2.34462971662228E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.86808E-03 1.99539E-03 (free atoms)
-2.86808024555430E-03 1.36360661647186E-03 1.36360661647186E-03
2.86808024555430E-03 -1.36360661647186E-03 -1.36360661647186E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.60424073666290E-03 -4.09081984941559E-03 -4.09081984941559E-03
-8.60424073666290E-03 4.09081984941559E-03 4.09081984941559E-03
Total energy (etotal) [Ha]= -1.06139482514363E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.42761E-05
Relative =-2.28721E-05
--- Iteration: ( 8/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614286872348 -1.061E+00 8.597E-10 6.237E-02 1.126E-03 2.489E-03
ETOT 2 -1.0614317032080 -3.016E-06 2.179E-12 6.062E-05 1.026E-03 2.775E-03
ETOT 3 -1.0614317156833 -1.248E-08 1.102E-10 7.437E-07 2.791E-05 2.803E-03
ETOT 4 -1.0614317159001 -2.168E-10 1.371E-12 1.851E-09 1.263E-06 2.803E-03
ETOT 5 -1.0614317159009 -8.200E-13 4.335E-15 5.344E-12 1.214E-07 2.803E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.214E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56625598E-03 sigma(3 2)= -4.29539769E-05
sigma(2 2)= -5.65792653E-03 sigma(3 1)= 4.45930824E-05
sigma(3 3)= -5.65792653E-03 sigma(2 1)= 4.45930824E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -8.200E-13, res2: 5.344E-12, residm: 4.335E-15, diffor: 1.214E-07, }
etotal : -1.06143172E+00
entropy : 0.00000000E+00
fermie : 2.63168488E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.56625598E-03, 4.45930824E-05, 4.45930824E-05, ]
- [ 4.45930824E-05, -5.65792653E-03, -4.29539769E-05, ]
- [ 4.45930824E-05, -4.29539769E-05, -5.65792653E-03, ]
pressure_GPa: 1.6556E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.1415E-01, 2.4300E-01, 2.4300E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.80283036E-03, 1.80857246E-03, 1.80857246E-03, ]
- [ 2.80283036E-03, -1.80857246E-03, -1.80857246E-03, ]
force_length_stats: {min: 3.79443365E-03, max: 3.79443365E-03, mean: 3.79443365E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40056085
2 2.00000 2.43263316
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.14244810619931E+00 7.29005188647315E-01 7.29005188647315E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.14149368733103E-01 2.43001729549105E-01 2.43001729549105E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.80283E-03 2.19072E-03 (free atoms)
-2.80283036358928E-03 1.80857246010469E-03 1.80857246010469E-03
2.80283036358928E-03 -1.80857246010469E-03 -1.80857246010469E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.40849109076785E-03 -5.42571738031406E-03 -5.42571738031406E-03
-8.40849109076785E-03 5.42571738031406E-03 5.42571738031406E-03
Total energy (etotal) [Ha]= -1.06143171590089E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.68908E-05
Relative =-3.47563E-05
--- Iteration: ( 9/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614645518792 -1.061E+00 9.797E-10 6.240E-02 2.312E-03 1.887E-03
ETOT 2 -1.0614677141289 -3.162E-06 2.689E-12 6.113E-05 1.211E-03 1.702E-03
ETOT 3 -1.0614677267954 -1.267E-08 1.186E-10 7.354E-07 3.478E-05 1.737E-03
ETOT 4 -1.0614677270094 -2.140E-10 1.324E-12 1.939E-09 9.247E-07 1.737E-03
ETOT 5 -1.0614677270103 -8.538E-13 4.142E-15 5.656E-12 1.121E-07 1.737E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.121E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.61955302E-03 sigma(3 2)= -6.08277021E-05
sigma(2 2)= -5.65677367E-03 sigma(3 1)= 6.31976661E-05
sigma(3 3)= -5.65677367E-03 sigma(2 1)= 6.31976661E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -8.538E-13, res2: 5.656E-12, residm: 4.142E-15, diffor: 1.121E-07, }
etotal : -1.06146773E+00
entropy : 0.00000000E+00
fermie : 2.62385024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.61955302E-03, 6.31976661E-05, 6.31976661E-05, ]
- [ 6.31976661E-05, -5.65677367E-03, -6.08277021E-05, ]
- [ 6.31976661E-05, -6.08277021E-05, -5.65677367E-03, ]
pressure_GPa: 1.6606E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.2986E-01, 2.5047E-01, 2.5047E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.73738710E-03, 1.33347892E-03, 1.33347892E-03, ]
- [ 1.73738710E-03, -1.33347892E-03, -1.33347892E-03, ]
force_length_stats: {min: 2.56414625E-03, max: 2.56414625E-03, mean: 2.56414625E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39919485
2 2.00000 2.42205503
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.18958554471695E+00 7.51405602949101E-01 7.51405602949101E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.29861848238985E-01 2.50468534316367E-01 2.50468534316367E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73739E-03 1.48041E-03 (free atoms)
-1.73738710031867E-03 1.33347892294385E-03 1.33347892294385E-03
1.73738710031867E-03 -1.33347892294385E-03 -1.33347892294385E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.21216130095600E-03 -4.00043676883154E-03 -4.00043676883154E-03
-5.21216130095600E-03 4.00043676883154E-03 4.00043676883154E-03
Total energy (etotal) [Ha]= -1.06146772701030E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.60111E-05
Relative =-3.39263E-05
--- Iteration: (10/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614811602289 -1.061E+00 6.620E-10 4.655E-02 2.574E-03 8.365E-04
ETOT 2 -1.0614834740080 -2.314E-06 2.184E-12 4.303E-05 1.144E-03 3.452E-04
ETOT 3 -1.0614834828911 -8.883E-09 8.612E-11 5.052E-07 3.399E-05 3.417E-04
ETOT 4 -1.0614834830375 -1.464E-10 8.894E-13 1.398E-09 1.075E-06 3.428E-04
ETOT 5 -1.0614834830381 -6.097E-13 2.812E-15 4.240E-12 8.203E-08 3.427E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.203E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.67309997E-03 sigma(3 2)= -9.12952317E-05
sigma(2 2)= -5.67369331E-03 sigma(3 1)= 9.13875021E-05
sigma(3 3)= -5.67369331E-03 sigma(2 1)= 9.13875021E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -6.097E-13, res2: 4.240E-12, residm: 2.812E-15, diffor: 8.203E-08, }
etotal : -1.06148348E+00
entropy : 0.00000000E+00
fermie : 2.60939452E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.67309997E-03, 9.13875021E-05, 9.13875021E-05, ]
- [ 9.13875021E-05, -5.67369331E-03, -9.12952317E-05, ]
- [ 9.13875021E-05, -9.12952317E-05, -5.67369331E-03, ]
pressure_GPa: 1.6692E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4376E-01, 2.5585E-01, 2.5585E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.42690743E-04, 3.36267178E-04, 3.36267178E-04, ]
- [ 3.42690743E-04, -3.36267178E-04, -3.36267178E-04, ]
force_length_stats: {min: 5.86163949E-04, max: 5.86163949E-04, mean: 5.86163949E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39890147
2 2.00000 2.42036402
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.23128644516595E+00 7.67544765494143E-01 7.67544765494143E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.43762148388652E-01 2.55848255164714E-01 2.55848255164714E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.42691E-04 3.38422E-04 (free atoms)
-3.42690743400886E-04 3.36267177693083E-04 3.36267177693083E-04
3.42690743400886E-04 -3.36267177693083E-04 -3.36267177693083E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.02807223020266E-03 -1.00880153307925E-03 -1.00880153307925E-03
-1.02807223020266E-03 1.00880153307925E-03 1.00880153307925E-03
Total energy (etotal) [Ha]= -1.06148348303807E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.57560E-05
Relative =-1.48435E-05
--- Iteration: (11/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 11, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0614839967138 -1.061E+00 2.783E-12 1.282E-04 4.288E-04 8.614E-05
ETOT 2 -1.0614840057299 -9.016E-09 1.503E-14 1.172E-07 8.183E-05 5.617E-06
ETOT 3 -1.0614840057545 -2.455E-11 2.214E-13 1.097E-09 2.972E-06 6.309E-06
ETOT 4 -1.0614840057548 -3.229E-13 2.397E-15 3.825E-12 1.491E-07 6.334E-06
ETOT 5 -1.0614840057548 -4.219E-15 1.348E-17 1.581E-14 4.499E-10 6.335E-06
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.499E-10 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68257482E-03 sigma(3 2)= -9.98868115E-05
sigma(2 2)= -5.68187965E-03 sigma(3 1)= 9.97564883E-05
sigma(3 3)= -5.68187965E-03 sigma(2 1)= 9.97564883E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 5, itime: 11, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.219E-15, res2: 1.581E-14, residm: 1.348E-17, diffor: 4.499E-10, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60509726E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68257482E-03, 9.97564883E-05, 9.97564883E-05, ]
- [ 9.97564883E-05, -5.68187965E-03, -9.98868115E-05, ]
- [ 9.97564883E-05, -9.98868115E-05, -5.68187965E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4469E-01, 2.5580E-01, 2.5580E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.18624863E-06, 6.33480970E-06, 6.33480970E-06, ]
- [ -1.18624863E-06, -6.33480970E-06, -6.33480970E-06, ]
force_length_stats: {min: 9.03696927E-06, max: 9.03696927E-06, mean: 9.03696927E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892052
2 2.00000 2.41558278
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.23406276838982E+00 7.67404168546465E-01 7.67404168546465E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.44687589463273E-01 2.55801389515488E-01 2.55801389515488E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.33481E-06 5.21750E-06 (free atoms)
1.18624862834474E-06 6.33480969665848E-06 6.33480969665848E-06
-1.18624862834474E-06 -6.33480969665848E-06 -6.33480969665848E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.55874588503421E-06 -1.90044290899754E-05 -1.90044290899754E-05
3.55874588503421E-06 1.90044290899754E-05 1.90044290899754E-05
Total energy (etotal) [Ha]= -1.06148400575481E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.22717E-07
Relative =-4.92440E-07
At Broyd/MD step 11, gradients are converged :
max grad (force/stress) = 6.3348E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.834E-19; max= 13.480E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.744687589463 0.255801389515 0.255801389515
rms dE/dt= 1.5652E-05; max dE/dt= 1.9005E-05; dE/dt below (all hartree)
1 -0.000003559443 -0.000019004283 -0.000019004283
2 0.000003558049 0.000019004575 0.000019004575
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.18221509959137 0.40609279577175 0.40609279577175
cartesian forces (hartree/bohr) at end:
1 0.00000118624863 0.00000633480970 0.00000633480970
2 -0.00000118624863 -0.00000633480970 -0.00000633480970
frms,max,avg= 5.2174966E-06 6.3348097E-06 2.323E-10 -4.854E-11 -4.854E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00006099935193 0.00032574898453 0.00032574898453
2 -0.00006099935193 -0.00032574898453 -0.00032574898453
frms,max,avg= 2.6829444E-04 3.2574898E-04 1.195E-08 -2.496E-09 -2.496E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44565
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 5, itime: 11, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39868973240016E+00
hartree : 1.05640198255071E-01
xc : -7.93849516588592E-01
Ewald energy : -1.02549785467798E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52686865862179E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400575481E+00
total_energy_eV : -2.88844487418446E+01
band_energy : -1.80520891607592E-01
...
rms coord change= 4.0037E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.098069789463 0.000164389515 0.000164389515
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68257482E-03 sigma(3 2)= -9.98868115E-05
sigma(2 2)= -5.68187965E-03 sigma(3 1)= 9.97564883E-05
sigma(3 3)= -5.68187965E-03 sigma(2 1)= 9.97564883E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67187095E+02 sigma(3 2)= -2.93877096E+00
- sigma(2 2)= -1.67166643E+02 sigma(3 1)= 2.93493672E+00
- sigma(3 3)= -1.67166643E+02 sigma(2 1)= 2.93493672E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 6, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03
ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04
ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05
ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06
ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06
ETOT 6 -1.0614840094725 1.998E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 6, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.998E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ]
- [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ]
- [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ]
- [ 2.36279599E-06, -2.36279836E-06, -2.36279836E-06, ]
force_length_stats: {min: 4.09248544E-06, max: 4.09248544E-06, mean: 4.09248544E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.23308900000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.44363000000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 2.36280E-06 (free atoms)
-2.36279598751078E-06 2.36279835828034E-06 2.36279835828034E-06
2.36279598751078E-06 -2.36279835828034E-06 -2.36279835828034E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.08838796253235E-06 -7.08839507484103E-06 -7.08839507484103E-06
-7.08838796253235E-06 7.08839507484103E-06 7.08839507484103E-06
Total energy (etotal) [Ha]= -1.06148400947252E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.744363000000 0.255637000000 0.255637000000
rms dE/dt= 7.0884E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 0.000007088409 -0.000007088418 -0.000007088418
2 -0.000007088367 0.000007088373 0.000007088373
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.18169980355303 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.00000236279599 0.00000236279836 0.00000236279836
2 0.00000236279599 -0.00000236279836 -0.00000236279836
frms,max,avg= 2.3627976E-06 2.3627984E-06 -6.946E-12 7.505E-12 7.505E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00012149984458 0.00012149996649 0.00012149996649
2 0.00012149984458 -0.00012149996649 -0.00012149996649
frms,max,avg= 1.2149993E-04 1.2149997E-04 -3.572E-10 3.859E-10 3.859E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44565
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 6, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327659640E+00
hartree : 1.05641568135704E-01
xc : -7.93850350853778E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198349960E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947252E+00
total_energy_eV : -2.88844488430087E+01
band_energy : -1.80523037240384E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00
- sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
================================================================================
IMAGE COPY FOR 1 TIME STEP
================================================================================
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.103E-03 4.103E-03
ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.988E-03 1.145E-04
ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.429E-05 3.022E-05
ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06
ETOT 5 -1.0614840094725 -4.391E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06
ETOT 6 -1.0614840094725 -2.442E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.442E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ]
- [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ]
- [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ]
- [ 0.00000000E+00, -2.36279995E-06, -2.36279995E-06, ]
force_length_stats: {min: 3.34150373E-06, max: 4.09248814E-06, mean: 3.71699593E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.66911000000000E-01 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.55637000000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms)
2.36279749583417E-06 2.36279994550986E-06 2.36279994550986E-06
0.00000000000000E+00 -2.36279994550986E-06 -2.36279994550986E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.08839248750252E-06 -7.08839983652959E-06 -7.08839983652959E-06
-0.00000000000000E+00 7.08839983652959E-06 7.08839983652959E-06
Total energy (etotal) [Ha]= -1.06148400947253E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.255637000000 0.255637000000 0.255637000000
rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 -0.000007088392 -0.000007088400 -0.000007088400
2 -0.000000000000 0.000007088400 0.000007088400
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.40583182221697 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.00000118139875 0.00000236279995 0.00000236279995
2 -0.00000118139875 -0.00000236279995 -0.00000236279995
frms,max,avg= 2.0462445E-06 2.3627999E-06 1.181E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00006074996107 0.00012150004811 0.00012150004811
2 -0.00006074996107 -0.00012150004811 -0.00012150004811
frms,max,avg= 1.0522212E-04 1.2150005E-04 6.075E-05 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44462
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 1, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327661040E+00
hartree : 1.05641568140405E-01
xc : -7.93850350856755E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198365695E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947253E+00
total_energy_eV : -2.88844488430088E+01
band_energy : -1.80523037287060E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00
- sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 1.862E-02 1.862E-02
ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 1.209E-03 1.741E-02
ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 2.089E-05 1.739E-02
ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 7.250E-06 1.738E-02
ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 1.738E-02
ETOT 6 -1.0576533531484 -4.441E-15 1.159E-17 1.602E-15 6.185E-09 1.738E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.441E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ]
- [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ 0.00000000E+00, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 2.45848062E-02, max: 3.26647832E-02, mean: 2.86247947E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73841E-02 1.41940E-02 (free atoms)
2.15075653833556E-02 1.73840831540861E-02 1.73840831540861E-02
0.00000000000000E+00 -1.73840831540861E-02 -1.73840831540861E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.45226961500669E-02 -5.21522494622584E-02 -5.21522494622584E-02
-0.00000000000000E+00 5.21522494622584E-02 5.21522494622584E-02
Total energy (etotal) [Ha]= -1.05765335314837E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0582365181598 -1.058E+00 1.654E-10 1.250E-02 1.547E-02 1.547E-02
ETOT 2 -1.0582372220263 -7.039E-07 2.843E-13 9.204E-06 6.892E-04 1.616E-02
ETOT 3 -1.0582372246795 -2.653E-09 2.582E-11 7.022E-08 2.211E-05 1.618E-02
ETOT 4 -1.0582372247081 -2.860E-11 3.007E-13 3.933E-10 1.285E-06 1.618E-02
ETOT 5 -1.0582372247084 -2.354E-13 1.614E-15 2.085E-12 3.749E-08 1.618E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 3.749E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.56839244E-03 sigma(3 2)= 3.07043249E-04
sigma(2 2)= -5.37934786E-03 sigma(3 1)= 3.78696488E-04
sigma(3 3)= -5.37934786E-03 sigma(2 1)= 3.78696488E-04
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.354E-13, res2: 2.085E-12, residm: 1.614E-15, diffor: 3.749E-08, }
etotal : -1.05823722E+00
entropy : 0.00000000E+00
fermie : 2.93969821E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.56839244E-03, 3.78696488E-04, 3.78696488E-04, ]
- [ 3.78696488E-04, -5.37934786E-03, 3.07043249E-04, ]
- [ 3.78696488E-04, 3.07043249E-04, -5.37934786E-03, ]
pressure_GPa: 1.5031E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.4984E-01, 2.4984E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.07144702E-02, 1.61822764E-02, 1.61822764E-02, ]
- [ 0.00000000E+00, -1.61822764E-02, -1.61822764E-02, ]
force_length_stats: {min: 2.28851948E-02, max: 3.08678055E-02, mean: 2.68765001E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40151281
2 2.00000 2.42768175
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 7.49526916845914E-01 7.49526916845914E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 2.49842305615305E-01 2.49842305615305E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61823E-02 1.32128E-02 (free atoms)
2.07144702448582E-02 1.61822764025229E-02 1.61822764025229E-02
0.00000000000000E+00 -1.61822764025229E-02 -1.61822764025229E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.21434107345747E-02 -4.85468292075688E-02 -4.85468292075688E-02
-0.00000000000000E+00 4.85468292075688E-02 4.85468292075688E-02
Total energy (etotal) [Ha]= -1.05823722470838E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.83872E-04
Relative =-5.51892E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0609912146146 -1.061E+00 2.425E-08 7.109E-01 3.575E-03 3.575E-03
ETOT 2 -1.0610172753208 -2.606E-05 4.655E-11 7.351E-04 4.361E-03 7.865E-04
ETOT 3 -1.0610174106015 -1.353E-07 1.080E-09 5.182E-06 1.770E-04 9.635E-04
ETOT 4 -1.0610174118244 -1.223E-09 3.186E-12 1.526E-08 1.104E-05 9.745E-04
ETOT 5 -1.0610174118299 -5.548E-12 4.823E-14 3.531E-11 1.678E-07 9.747E-04
ETOT 6 -1.0610174118299 -1.354E-14 1.092E-16 1.558E-13 1.287E-08 9.747E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.287E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.38796800E-03 sigma(3 2)= -3.30718206E-05
sigma(2 2)= -5.74526487E-03 sigma(3 1)= -1.56377188E-05
sigma(3 3)= -5.74526487E-03 sigma(2 1)= -1.56377188E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.354E-14, res2: 1.558E-13, residm: 1.092E-16, diffor: 1.287E-08, }
etotal : -1.06101741E+00
entropy : 0.00000000E+00
fermie : 2.61554192E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.38796800E-03, -1.56377188E-05, -1.56377188E-05, ]
- [ -1.56377188E-05, -5.74526487E-03, -3.30718206E-05, ]
- [ -1.56377188E-05, -3.30718206E-05, -5.74526487E-03, ]
pressure_GPa: 1.6553E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 1.9983E-01, 1.9983E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.87540153E-03, 9.74696583E-04, 9.74696583E-04, ]
- [ 0.00000000E+00, -9.74696583E-04, -9.74696583E-04, ]
force_length_stats: {min: 1.37842913E-03, max: 5.06651823E-03, mean: 3.22247368E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42192951
2 2.00000 2.46449512
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 5.99494871906665E-01 5.99494871906665E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 1.99831623968888E-01 1.99831623968888E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.74697E-04 7.95836E-04 (free atoms)
4.87540153328614E-03 9.74696582814477E-04 9.74696582814477E-04
0.00000000000000E+00 -9.74696582814477E-04 -9.74696582814477E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.46262045998584E-02 -2.92408974844343E-03 -2.92408974844343E-03
-0.00000000000000E+00 2.92408974844343E-03 2.92408974844343E-03
Total energy (etotal) [Ha]= -1.06101741182992E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.78019E-03
Relative =-2.62374E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0610247164443 -1.061E+00 5.712E-11 2.304E-03 2.474E-04 2.474E-04
ETOT 2 -1.0610248633967 -1.470E-07 2.397E-13 1.835E-06 2.663E-04 1.895E-05
ETOT 3 -1.0610248637786 -3.819E-10 3.036E-12 1.653E-08 9.755E-06 2.871E-05
ETOT 4 -1.0610248637836 -4.989E-12 3.570E-14 4.597E-11 5.854E-07 2.929E-05
ETOT 5 -1.0610248637836 -1.776E-14 1.275E-16 2.316E-13 4.399E-09 2.930E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.399E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45232511E-03 sigma(3 2)= -5.12256347E-05
sigma(2 2)= -5.75929329E-03 sigma(3 1)= -4.29206084E-05
sigma(3 3)= -5.75929329E-03 sigma(2 1)= -4.29206084E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.776E-14, res2: 2.316E-13, residm: 1.275E-16, diffor: 4.399E-09, }
etotal : -1.06102486E+00
entropy : 0.00000000E+00
fermie : 2.59883557E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45232511E-03, -4.29206084E-05, -4.29206084E-05, ]
- [ -4.29206084E-05, -5.75929329E-03, -5.12256347E-05, ]
- [ -4.29206084E-05, -5.12256347E-05, -5.75929329E-03, ]
pressure_GPa: 1.6643E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 1.9736E-01, 1.9736E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.56351362E-03, 2.92979245E-05, 2.92979245E-05, ]
- [ 0.00000000E+00, -2.92979245E-05, -2.92979245E-05, ]
force_length_stats: {min: 4.14335222E-05, max: 3.56375449E-03, mean: 1.80259400E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42269033
2 2.00000 2.48197412
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 5.92089719955375E-01 5.92089719955375E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 1.97363239985125E-01 1.97363239985125E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.92979E-05 2.39217E-05 (free atoms)
3.56351361870922E-03 2.92979244948387E-05 2.92979244948387E-05
0.00000000000000E+00 -2.92979244948387E-05 -2.92979244948387E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.06905408561277E-02 -8.78937734845160E-05 -8.78937734845160E-05
-0.00000000000000E+00 8.78937734845160E-05 8.78937734845160E-05
Total energy (etotal) [Ha]= -1.06102486378358E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.45195E-06
Relative =-7.02338E-06
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0610248703109 -1.061E+00 5.438E-14 2.268E-06 8.474E-06 8.474E-06
ETOT 2 -1.0610248704561 -1.452E-10 2.335E-16 1.806E-09 8.154E-06 3.194E-07
ETOT 3 -1.0610248704565 -3.757E-13 2.993E-15 1.650E-11 3.020E-07 1.744E-08
ETOT 4 -1.0610248704565 -2.442E-15 3.606E-17 4.448E-14 1.818E-08 7.364E-10
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.818E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05
sigma(2 2)= -5.75971653E-03 sigma(3 1)= -4.37697348E-05
sigma(3 3)= -5.75971653E-03 sigma(2 1)= -4.37697348E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.442E-15, res2: 4.448E-14, residm: 3.606E-17, diffor: 1.818E-08, }
etotal : -1.06102487E+00
entropy : 0.00000000E+00
fermie : 2.59832133E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45434514E-03, -4.37697348E-05, -4.37697348E-05, ]
- [ -4.37697348E-05, -5.75971653E-03, -5.17824930E-05, ]
- [ -4.37697348E-05, -5.17824930E-05, -5.75971653E-03, ]
pressure_GPa: 1.6646E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 1.9729E-01, 1.9729E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.52223357E-03, 7.36417745E-10, 7.36417745E-10, ]
- [ 0.00000000E+00, -7.36417745E-10, -7.36417745E-10, ]
force_length_stats: {min: 1.04145196E-09, max: 3.52223357E-03, mean: 1.76111731E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42271339
2 2.00000 2.48042802
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 5.91861968874273E-01 5.91861968874273E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 1.97287322958091E-01 1.97287322958091E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.36418E-10 6.01283E-10 (free atoms)
3.52223357424932E-03 7.36417745200267E-10 7.36417745200267E-10
0.00000000000000E+00 -7.36417745200267E-10 -7.36417745200267E-10
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.05667007227480E-02 -2.20925323560080E-09 -2.20925323560080E-09
-0.00000000000000E+00 2.20925323560080E-09 2.20925323560080E-09
Total energy (etotal) [Ha]= -1.06102487045649E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.67290E-09
Relative =-6.28911E-09
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 7.3642E-10 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.250E-18; max= 36.055E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.353382200000 0.197287322958 0.197287322958
rms dE/dt= 4.3138E-03; max dE/dt= 2.2093E-09; dE/dt below (all hartree)
1 -0.010566700723 -0.000000002209 -0.000000002209
2 -0.000000000000 0.000000002209 0.000000002209
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.56100541848418 0.31319986455947 0.31319986455947
cartesian forces (hartree/bohr) at end:
1 0.00176111678712 0.00000000073642 0.00000000073642
2 -0.00176111678712 -0.00000000073642 -0.00000000073642
frms,max,avg= 1.0167813E-03 1.7611168E-03 1.761E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.09056025871641 0.00000003786812 0.00000003786812
2 -0.09056025871641 -0.00000003786812 -0.00000003786812
frms,max,avg= 5.2284990E-02 9.0560259E-02 9.056E-02 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44624
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 2, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39218895652659E+00
hartree : 1.03881589390389E-01
xc : -7.92658074318095E-01
Ewald energy : -1.02446847538897E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46189167385104E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06102487045649E+00
total_energy_eV : -2.88719550349982E+01
band_energy : -1.82464518413977E-01
...
rms coord change= 3.3688E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.058349677042 -0.058349677042
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05
sigma(2 2)= -5.75971653E-03 sigma(3 1)= -4.37697348E-05
sigma(3 3)= -5.75971653E-03 sigma(2 1)= -4.37697348E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa]
- sigma(1 1)= -1.60472347E+02 sigma(3 2)= -1.52349329E+00
- sigma(2 2)= -1.69456682E+02 sigma(3 1)= -1.28774984E+00
- sigma(3 3)= -1.69456682E+02 sigma(2 1)= -1.28774984E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 5.273E-04 1.856E-02
ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 4.919E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 1.294E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.999E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04
sigma(2 2)= -5.41809799E-03 sigma(3 1)= 2.29985887E-04
sigma(3 3)= -5.41809799E-03 sigma(2 1)= 2.29985887E-04
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.839E-12, res2: 2.316E-12, residm: 1.162E-14, diffor: 4.999E-07, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287697E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269234E-03, 2.29985887E-04, 2.29985887E-04, ]
- [ 2.29985887E-04, -5.41809799E-03, 3.50237734E-04, ]
- [ 2.29985887E-04, 3.50237734E-04, -5.41809799E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.23400675E-02, 1.86046925E-02, 1.86046925E-02, ]
- [ 0.00000000E+00, -1.86046925E-02, -1.86046925E-02, ]
force_length_stats: {min: 2.63110085E-02, max: 2.90610811E-02, mean: 2.76860448E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968512
2 2.00000 2.43087627
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.51907E-02 (free atoms)
1.23400675090357E-02 1.86046925326616E-02 1.86046925326616E-02
0.00000000000000E+00 -1.86046925326616E-02 -1.86046925326616E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.70202025271070E-02 -5.58140775979849E-02 -5.58140775979849E-02
-0.00000000000000E+00 5.58140775979849E-02 5.58140775979849E-02
Total energy (etotal) [Ha]= -1.05199222992477E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0526727438830 -1.053E+00 1.627E-10 1.502E-02 1.708E-02 1.708E-02
ETOT 2 -1.0526733836941 -6.398E-07 1.383E-13 1.150E-05 8.943E-04 1.797E-02
ETOT 3 -1.0526733877989 -4.105E-09 4.003E-11 8.618E-08 2.577E-05 1.800E-02
ETOT 4 -1.0526733878439 -4.505E-11 3.802E-13 6.412E-10 1.484E-06 1.800E-02
ETOT 5 -1.0526733878444 -5.174E-13 4.600E-15 2.821E-12 6.329E-08 1.800E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 6.329E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.59646768E-03 sigma(3 2)= 3.35277159E-04
sigma(2 2)= -5.46089275E-03 sigma(3 1)= 2.29003063E-04
sigma(3 3)= -5.46089275E-03 sigma(2 1)= 2.29003063E-04
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.174E-13, res2: 2.821E-12, residm: 4.600E-15, diffor: 6.329E-08, }
etotal : -1.05267339E+00
entropy : 0.00000000E+00
fermie : 3.13534515E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.59646768E-03, 2.29003063E-04, 2.29003063E-04, ]
- [ 2.29003063E-04, -5.46089275E-03, 3.35277159E-04, ]
- [ 2.29003063E-04, 3.35277159E-04, -5.46089275E-03, ]
pressure_GPa: 1.4238E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.4944E-01, 2.4944E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.24364452E-02, 1.79982221E-02, 1.79982221E-02, ]
- [ 0.00000000E+00, -1.79982221E-02, -1.79982221E-02, ]
force_length_stats: {min: 2.54533297E-02, max: 2.83290869E-02, mean: 2.68912083E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40505597
2 2.00000 2.43505551
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 7.48306307467338E-01 7.48306307467338E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 2.49435435822446E-01 2.49435435822446E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.79982E-02 1.46955E-02 (free atoms)
1.24364452463258E-02 1.79982220645429E-02 1.79982220645429E-02
0.00000000000000E+00 -1.79982220645429E-02 -1.79982220645429E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.73093357389775E-02 -5.39946661936287E-02 -5.39946661936287E-02
-0.00000000000000E+00 5.39946661936287E-02 5.39946661936287E-02
Total energy (etotal) [Ha]= -1.05267338784442E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.81158E-04
Relative =-6.47284E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591614165238 -1.059E+00 3.748E-08 2.810E+00 1.593E-03 1.593E-03
ETOT 2 -1.0592594851291 -9.807E-05 4.199E-11 6.075E-03 5.383E-03 3.790E-03
ETOT 3 -1.0592606026240 -1.117E-06 5.962E-09 4.605E-05 3.269E-04 4.116E-03
ETOT 4 -1.0592606141985 -1.157E-08 6.842E-11 5.588E-08 2.315E-05 4.140E-03
ETOT 5 -1.0592606142133 -1.478E-11 1.151E-13 6.987E-11 1.361E-07 4.140E-03
ETOT 6 -1.0592606142133 -1.488E-14 4.791E-17 1.192E-13 2.510E-08 4.140E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.510E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.47533421E-03 sigma(3 2)= 3.72904252E-05
sigma(2 2)= -5.82951753E-03 sigma(3 1)= 8.65789235E-05
sigma(3 3)= -5.82951753E-03 sigma(2 1)= 8.65789235E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.488E-14, res2: 1.192E-13, residm: 4.791E-17, diffor: 2.510E-08, }
etotal : -1.05926061E+00
entropy : 0.00000000E+00
fermie : 2.68285455E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.47533421E-03, 8.65789235E-05, 8.65789235E-05, ]
- [ 8.65789235E-05, -5.82951753E-03, 3.72904252E-05, ]
- [ 8.65789235E-05, 3.72904252E-05, -5.82951753E-03, ]
pressure_GPa: 1.5823E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 1.5407E-01, 1.5407E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.44769940E-03, 4.13965449E-03, 4.13965449E-03, ]
- [ 0.00000000E+00, -4.13965449E-03, -4.13965449E-03, ]
force_length_stats: {min: 5.85435553E-03, max: 1.02779912E-02, mean: 8.06617338E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46891261
2 2.00000 2.51268218
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 4.62216997952219E-01 4.62216997952219E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 1.54072332650740E-01 1.54072332650740E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.13965E-03 3.38001E-03 (free atoms)
8.44769939525518E-03 4.13965449418236E-03 4.13965449418236E-03
0.00000000000000E+00 -4.13965449418236E-03 -4.13965449418236E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.53430981857655E-02 -1.24189634825471E-02 -1.24189634825471E-02
-0.00000000000000E+00 1.24189634825471E-02 1.24189634825471E-02
Total energy (etotal) [Ha]= -1.05926061421334E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.58723E-03
Relative =-6.23810E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595907897264 -1.060E+00 1.030E-09 1.512E-01 1.852E-03 1.852E-03
ETOT 2 -1.0595965797914 -5.790E-06 5.591E-12 1.518E-04 2.612E-03 7.600E-04
ETOT 3 -1.0595966114516 -3.166E-08 2.064E-10 1.192E-06 9.701E-05 8.570E-04
ETOT 4 -1.0595966117753 -3.237E-10 1.302E-12 2.781E-09 6.288E-06 8.633E-04
ETOT 5 -1.0595966117762 -8.913E-13 6.644E-15 6.888E-12 3.482E-08 8.633E-04
ETOT 6 -1.0595966117762 -3.775E-15 1.080E-17 1.822E-14 1.014E-08 8.633E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88079507E-03 sigma(3 2)= -9.08865404E-06
sigma(2 2)= -5.82685143E-03 sigma(3 1)= 3.14101294E-05
sigma(3 3)= -5.82685143E-03 sigma(2 1)= 3.14101294E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 1.822E-14, residm: 1.080E-17, diffor: 1.014E-08, }
etotal : -1.05959661E+00
entropy : 0.00000000E+00
fermie : 2.58076390E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88079507E-03, 3.14101294E-05, 3.14101294E-05, ]
- [ 3.14101294E-05, -5.82685143E-03, -9.08865404E-06, ]
- [ 3.14101294E-05, -9.08865404E-06, -5.82685143E-03, ]
pressure_GPa: 1.6215E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 1.3127E-01, 1.3127E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.43088011E-03, 8.63323642E-04, 8.63323642E-04, ]
- [ 0.00000000E+00, -8.63323642E-04, -8.63323642E-04, ]
force_length_stats: {min: 1.22092400E-03, max: 5.56642742E-03, mean: 3.39367571E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47878566
2 2.00000 2.54653369
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 3.93811424069072E-01 3.93811424069072E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 1.31270474689691E-01 1.31270474689691E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.63324E-04 7.04901E-04 (free atoms)
5.43088011311295E-03 8.63323641509333E-04 8.63323641509333E-04
0.00000000000000E+00 -8.63323641509333E-04 -8.63323641509333E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.62926403393388E-02 -2.58997092452800E-03 -2.58997092452800E-03
-0.00000000000000E+00 2.58997092452800E-03 2.58997092452800E-03
Total energy (etotal) [Ha]= -1.05959661177617E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.35998E-04
Relative =-3.17150E-04
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596135320678 -1.060E+00 8.078E-11 1.593E-02 7.638E-04 7.638E-04
ETOT 2 -1.0596141905920 -6.585E-07 5.898E-13 1.533E-05 7.534E-04 1.037E-05
ETOT 3 -1.0596141938544 -3.262E-09 1.770E-11 1.341E-07 2.872E-05 1.835E-05
ETOT 4 -1.0596141938917 -3.734E-11 1.460E-13 2.559E-10 1.896E-06 2.025E-05
ETOT 5 -1.0596141938918 -7.772E-14 5.591E-16 7.295E-13 2.691E-09 2.024E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.691E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01033577E-03 sigma(3 2)= -1.86716907E-05
sigma(2 2)= -5.82009816E-03 sigma(3 1)= 1.59682234E-05
sigma(3 3)= -5.82009816E-03 sigma(2 1)= 1.59682234E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -7.772E-14, res2: 7.295E-13, residm: 5.591E-16, diffor: 2.691E-09, }
etotal : -1.05961419E+00
entropy : 0.00000000E+00
fermie : 2.55227140E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01033577E-03, 1.59682234E-05, 1.59682234E-05, ]
- [ 1.59682234E-05, -5.82009816E-03, -1.86716907E-05, ]
- [ 1.59682234E-05, -1.86716907E-05, -5.82009816E-03, ]
pressure_GPa: 1.6329E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 1.2455E-01, 1.2455E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.40274157E-03, 2.02444070E-05, 2.02444070E-05, ]
- [ 0.00000000E+00, -2.02444070E-05, -2.02444070E-05, ]
force_length_stats: {min: 2.86299149E-05, max: 4.40283465E-03, mean: 2.21573228E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48132409
2 2.00000 2.56120775
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 3.73657167848424E-01 3.73657167848424E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 1.24552389282808E-01 1.24552389282808E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02444E-05 1.65295E-05 (free atoms)
4.40274156927841E-03 2.02444069716688E-05 2.02444069716688E-05
0.00000000000000E+00 -2.02444069716688E-05 -2.02444069716688E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.32082247078352E-02 -6.07332209150063E-05 -6.07332209150063E-05
-0.00000000000000E+00 6.07332209150063E-05 6.07332209150063E-05
Total energy (etotal) [Ha]= -1.05961419389179E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.75821E-05
Relative =-1.65931E-05
--- Iteration: ( 6/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596142036408 -1.060E+00 5.304E-14 1.046E-05 1.914E-05 1.914E-05
ETOT 2 -1.0596142041050 -4.642E-10 3.728E-16 1.066E-08 1.840E-05 7.446E-07
ETOT 3 -1.0596142041073 -2.270E-12 1.129E-14 9.785E-11 7.177E-07 2.692E-08
ETOT 4 -1.0596142041073 -2.331E-14 1.681E-16 1.705E-13 4.739E-08 2.047E-08
At SCF step 4, forces are converged :
for the second time, max diff in force= 4.739E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05
sigma(2 2)= -5.81989773E-03 sigma(3 1)= 1.55909013E-05
sigma(3 3)= -5.81989773E-03 sigma(2 1)= 1.55909013E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 3, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.331E-14, res2: 1.705E-13, residm: 1.681E-16, diffor: 4.739E-08, }
etotal : -1.05961420E+00
entropy : 0.00000000E+00
fermie : 2.55156919E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01362212E-03, 1.55909013E-05, 1.55909013E-05, ]
- [ 1.55909013E-05, -5.81989773E-03, -1.88871269E-05, ]
- [ 1.55909013E-05, -1.88871269E-05, -5.81989773E-03, ]
pressure_GPa: 1.6332E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 1.2438E-01, 1.2438E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.37631524E-03, 2.04681712E-08, 2.04681712E-08, ]
- [ 0.00000000E+00, -2.04681712E-08, -2.04681712E-08, ]
force_length_stats: {min: 2.89463653E-08, max: 4.37631524E-03, mean: 2.18817209E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48138552
2 2.00000 2.56120148
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 3.73152769752318E-01 3.73152769752318E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 1.24384256584106E-01 1.24384256584106E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.04682E-08 1.67122E-08 (free atoms)
4.37631523746805E-03 2.04681711953715E-08 2.04681711953715E-08
0.00000000000000E+00 -2.04681711953715E-08 -2.04681711953715E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.31289457124041E-02 -6.14045135861144E-08 -6.14045135861144E-08
-0.00000000000000E+00 6.14045135861144E-08 6.14045135861144E-08
Total energy (etotal) [Ha]= -1.05961420410733E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02155E-08
Relative =-9.64082E-09
At Broyd/MD step 6, gradients are converged :
max grad (force/stress) = 2.0468E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.342E-18; max= 16.812E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.451127400000 0.124384256584 0.124384256584
rms dE/dt= 5.3599E-03; max dE/dt= 6.1405E-08; dE/dt below (all hartree)
1 -0.013128945712 -0.000000061405 -0.000000061405
2 -0.000000000000 0.000000061405 0.000000061405
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71617901475139 0.19746394107516 0.19746394107516
cartesian forces (hartree/bohr) at end:
1 0.00218815761873 0.00000002046817 0.00000002046817
2 -0.00218815761873 -0.00000002046817 -0.00000002046817
frms,max,avg= 1.2633334E-03 2.1881576E-03 2.188E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.11251957934509 0.00000105251559 0.00000105251559
2 -0.11251957934509 -0.00000105251559 -0.00000105251559
frms,max,avg= 6.4963209E-02 1.1251958E-01 1.125E-01 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45151
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 3, itime: 6, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.37723375972436E+00
hartree : 1.00184656065584E-01
xc : -7.90141298377377E-01
Ewald energy : -1.01730630042682E+00
psp_core : 6.22030071870939E-03
local_psp : -7.35805321811792E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05961420410733E+00
total_energy_eV : -2.88335688514731E+01
band_energy : -1.91096877352388E-01
...
rms coord change= 7.5779E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.131252743416 -0.131252743416
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05
sigma(2 2)= -5.81989773E-03 sigma(3 1)= 1.55909013E-05
sigma(3 3)= -5.81989773E-03 sigma(2 1)= 1.55909013E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa]
- sigma(1 1)= -1.47505831E+02 sigma(3 2)= -5.55678364E-01
- sigma(2 2)= -1.71227274E+02 sigma(3 1)= 4.58700075E-01
- sigma(3 3)= -1.71227274E+02 sigma(2 1)= 4.58700075E-01
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 5.290E-04 1.856E-02
ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 4.913E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 1.295E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.997E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04
sigma(2 2)= -5.41809799E-03 sigma(3 1)= -2.29985884E-04
sigma(3 3)= -5.41809799E-03 sigma(2 1)= -2.29985884E-04
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.837E-12, res2: 2.310E-12, residm: 1.161E-14, diffor: 4.997E-07, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287697E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269234E-03, -2.29985884E-04, -2.29985884E-04, ]
- [ -2.29985884E-04, -5.41809799E-03, 3.50237734E-04, ]
- [ -2.29985884E-04, 3.50237734E-04, -5.41809799E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.23400675E-02, 1.86046925E-02, 1.86046925E-02, ]
- [ 0.00000000E+00, -1.86046925E-02, -1.86046925E-02, ]
force_length_stats: {min: 2.63110084E-02, max: 2.90610810E-02, mean: 2.76860447E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968512
2 2.00000 2.43087627
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.51907E-02 (free atoms)
-1.23400674733424E-02 1.86046924761947E-02 1.86046924761947E-02
0.00000000000000E+00 -1.86046924761947E-02 -1.86046924761947E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.70202024200273E-02 -5.58140774285842E-02 -5.58140774285842E-02
-0.00000000000000E+00 5.58140774285842E-02 5.58140774285842E-02
Total energy (etotal) [Ha]= -1.05199222992477E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0526727438812 -1.053E+00 1.627E-10 1.502E-02 1.708E-02 1.708E-02
ETOT 2 -1.0526733836921 -6.398E-07 1.383E-13 1.150E-05 8.943E-04 1.797E-02
ETOT 3 -1.0526733877968 -4.105E-09 4.003E-11 8.618E-08 2.577E-05 1.800E-02
ETOT 4 -1.0526733878419 -4.506E-11 3.802E-13 6.412E-10 1.484E-06 1.800E-02
ETOT 5 -1.0526733878424 -5.118E-13 4.600E-15 2.821E-12 6.329E-08 1.800E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 6.329E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.59646768E-03 sigma(3 2)= 3.35277159E-04
sigma(2 2)= -5.46089275E-03 sigma(3 1)= -2.29003063E-04
sigma(3 3)= -5.46089275E-03 sigma(2 1)= -2.29003063E-04
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.118E-13, res2: 2.821E-12, residm: 4.600E-15, diffor: 6.329E-08, }
etotal : -1.05267339E+00
entropy : 0.00000000E+00
fermie : 3.13534515E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.59646768E-03, -2.29003063E-04, -2.29003063E-04, ]
- [ -2.29003063E-04, -5.46089275E-03, 3.35277159E-04, ]
- [ -2.29003063E-04, 3.35277159E-04, -5.46089275E-03, ]
pressure_GPa: 1.4238E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.4944E-01, 2.4944E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.24364452E-02, 1.79982221E-02, 1.79982221E-02, ]
- [ 0.00000000E+00, -1.79982221E-02, -1.79982221E-02, ]
force_length_stats: {min: 2.54533297E-02, max: 2.83290869E-02, mean: 2.68912083E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40505597
2 2.00000 2.43505551
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 7.48306307523805E-01 7.48306307523805E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 2.49435435841268E-01 2.49435435841268E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.79982E-02 1.46955E-02 (free atoms)
-1.24364452460667E-02 1.79982220664636E-02 1.79982220664636E-02
0.00000000000000E+00 -1.79982220664636E-02 -1.79982220664636E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.73093357382000E-02 -5.39946661993908E-02 -5.39946661993908E-02
-0.00000000000000E+00 5.39946661993908E-02 5.39946661993908E-02
Total energy (etotal) [Ha]= -1.05267338784238E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.81158E-04
Relative =-6.47284E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591614114065 -1.059E+00 3.748E-08 2.810E+00 1.593E-03 1.593E-03
ETOT 2 -1.0592594798094 -9.807E-05 4.199E-11 6.075E-03 5.383E-03 3.790E-03
ETOT 3 -1.0592605973025 -1.117E-06 5.962E-09 4.605E-05 3.269E-04 4.116E-03
ETOT 4 -1.0592606088770 -1.157E-08 6.842E-11 5.588E-08 2.315E-05 4.140E-03
ETOT 5 -1.0592606088918 -1.479E-11 1.151E-13 6.987E-11 1.361E-07 4.140E-03
ETOT 6 -1.0592606088918 -1.332E-14 4.791E-17 1.192E-13 2.510E-08 4.140E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.510E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.47533070E-03 sigma(3 2)= 3.72909557E-05
sigma(2 2)= -5.82951740E-03 sigma(3 1)= -8.65794436E-05
sigma(3 3)= -5.82951740E-03 sigma(2 1)= -8.65794436E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-14, res2: 1.192E-13, residm: 4.791E-17, diffor: 2.510E-08, }
etotal : -1.05926061E+00
entropy : 0.00000000E+00
fermie : 2.68285554E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.47533070E-03, -8.65794436E-05, -8.65794436E-05, ]
- [ -8.65794436E-05, -5.82951740E-03, 3.72909557E-05, ]
- [ -8.65794436E-05, 3.72909557E-05, -5.82951740E-03, ]
pressure_GPa: 1.5823E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 1.5407E-01, 1.5407E-01, H]
cartesian_forces: # hartree/bohr
- [ -8.44772393E-03, 4.13968756E-03, 4.13968756E-03, ]
- [ 0.00000000E+00, -4.13968756E-03, -4.13968756E-03, ]
force_length_stats: {min: 5.85440229E-03, max: 1.02780380E-02, mean: 8.06622016E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46891251
2 2.00000 2.51268220
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 4.62217640704463E-01 4.62217640704463E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 1.54072546901488E-01 1.54072546901488E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.13969E-03 3.38004E-03 (free atoms)
-8.44772392951225E-03 4.13968756197278E-03 4.13968756197278E-03
0.00000000000000E+00 -4.13968756197278E-03 -4.13968756197278E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.53431717885368E-02 -1.24190626859184E-02 -1.24190626859184E-02
-0.00000000000000E+00 1.24190626859184E-02 1.24190626859184E-02
Total energy (etotal) [Ha]= -1.05926060889178E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.58722E-03
Relative =-6.23809E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595907894001 -1.060E+00 1.030E-09 1.512E-01 1.852E-03 1.852E-03
ETOT 2 -1.0595965795342 -5.790E-06 5.591E-12 1.518E-04 2.612E-03 7.600E-04
ETOT 3 -1.0595966111949 -3.166E-08 2.064E-10 1.192E-06 9.701E-05 8.570E-04
ETOT 4 -1.0595966115186 -3.237E-10 1.302E-12 2.781E-09 6.288E-06 8.633E-04
ETOT 5 -1.0595966115195 -8.931E-13 6.644E-15 6.888E-12 3.482E-08 8.633E-04
ETOT 6 -1.0595966115195 -1.554E-15 1.080E-17 1.822E-14 1.014E-08 8.633E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88079413E-03 sigma(3 2)= -9.08857631E-06
sigma(2 2)= -5.82685147E-03 sigma(3 1)= -3.14102456E-05
sigma(3 3)= -5.82685147E-03 sigma(2 1)= -3.14102456E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.554E-15, res2: 1.822E-14, residm: 1.080E-17, diffor: 1.014E-08, }
etotal : -1.05959661E+00
entropy : 0.00000000E+00
fermie : 2.58076412E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88079413E-03, -3.14102456E-05, -3.14102456E-05, ]
- [ -3.14102456E-05, -5.82685147E-03, -9.08857631E-06, ]
- [ -3.14102456E-05, -9.08857631E-06, -5.82685147E-03, ]
pressure_GPa: 1.6215E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 1.3127E-01, 1.3127E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.43088749E-03, 8.63330103E-04, 8.63330103E-04, ]
- [ 0.00000000E+00, -8.63330103E-04, -8.63330103E-04, ]
force_length_stats: {min: 1.22093314E-03, max: 5.56643662E-03, mean: 3.39368488E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47878564
2 2.00000 2.54653370
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 3.93811572736601E-01 3.93811572736601E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 1.31270524245534E-01 1.31270524245534E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.63330E-04 7.04906E-04 (free atoms)
-5.43088748807441E-03 8.63330102841726E-04 8.63330102841726E-04
0.00000000000000E+00 -8.63330102841726E-04 -8.63330102841726E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.62926624642232E-02 -2.58999030852518E-03 -2.58999030852518E-03
-0.00000000000000E+00 2.58999030852518E-03 2.58999030852518E-03
Total energy (etotal) [Ha]= -1.05959661151947E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.36003E-04
Relative =-3.17155E-04
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596135320588 -1.060E+00 8.078E-11 1.593E-02 7.638E-04 7.638E-04
ETOT 2 -1.0596141905915 -6.585E-07 5.898E-13 1.533E-05 7.534E-04 1.037E-05
ETOT 3 -1.0596141938539 -3.262E-09 1.770E-11 1.341E-07 2.872E-05 1.835E-05
ETOT 4 -1.0596141938913 -3.734E-11 1.460E-13 2.559E-10 1.896E-06 2.025E-05
ETOT 5 -1.0596141938914 -7.350E-14 5.591E-16 7.295E-13 2.691E-09 2.024E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.691E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01033570E-03 sigma(3 2)= -1.86716863E-05
sigma(2 2)= -5.82009817E-03 sigma(3 1)= -1.59682312E-05
sigma(3 3)= -5.82009817E-03 sigma(2 1)= -1.59682312E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -7.350E-14, res2: 7.295E-13, residm: 5.591E-16, diffor: 2.691E-09, }
etotal : -1.05961419E+00
entropy : 0.00000000E+00
fermie : 2.55227142E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01033570E-03, -1.59682312E-05, -1.59682312E-05, ]
- [ -1.59682312E-05, -5.82009817E-03, -1.86716863E-05, ]
- [ -1.59682312E-05, -1.86716863E-05, -5.82009817E-03, ]
pressure_GPa: 1.6329E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 1.2455E-01, 1.2455E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.40274211E-03, 2.02448227E-05, 2.02448227E-05, ]
- [ 0.00000000E+00, -2.02448227E-05, -2.02448227E-05, ]
force_length_stats: {min: 2.86305029E-05, max: 4.40283520E-03, mean: 2.21573285E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48132409
2 2.00000 2.56120775
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 3.73657178207796E-01 3.73657178207796E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 1.24552392735932E-01 1.24552392735932E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02448E-05 1.65298E-05 (free atoms)
-4.40274211166988E-03 2.02448227395436E-05 2.02448227395436E-05
0.00000000000000E+00 -2.02448227395436E-05 -2.02448227395436E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.32082263350096E-02 -6.07344682186307E-05 -6.07344682186307E-05
-0.00000000000000E+00 6.07344682186307E-05 6.07344682186307E-05
Total energy (etotal) [Ha]= -1.05961419389136E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.75824E-05
Relative =-1.65933E-05
--- Iteration: ( 6/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596142036408 -1.060E+00 5.304E-14 1.046E-05 1.914E-05 1.914E-05
ETOT 2 -1.0596142041050 -4.642E-10 3.728E-16 1.066E-08 1.840E-05 7.446E-07
ETOT 3 -1.0596142041073 -2.270E-12 1.129E-14 9.785E-11 7.177E-07 2.692E-08
ETOT 4 -1.0596142041073 -2.309E-14 1.681E-16 1.705E-13 4.739E-08 2.047E-08
At SCF step 4, forces are converged :
for the second time, max diff in force= 4.739E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05
sigma(2 2)= -5.81989773E-03 sigma(3 1)= -1.55909013E-05
sigma(3 3)= -5.81989773E-03 sigma(2 1)= -1.55909013E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 4, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.309E-14, res2: 1.705E-13, residm: 1.681E-16, diffor: 4.739E-08, }
etotal : -1.05961420E+00
entropy : 0.00000000E+00
fermie : 2.55156919E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01362212E-03, -1.55909013E-05, -1.55909013E-05, ]
- [ -1.55909013E-05, -5.81989773E-03, -1.88871269E-05, ]
- [ -1.55909013E-05, -1.88871269E-05, -5.81989773E-03, ]
pressure_GPa: 1.6332E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 1.2438E-01, 1.2438E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.37631524E-03, 2.04689937E-08, 2.04689937E-08, ]
- [ 0.00000000E+00, -2.04689937E-08, -2.04689937E-08, ]
force_length_stats: {min: 2.89475285E-08, max: 4.37631524E-03, mean: 2.18817209E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48138552
2 2.00000 2.56120148
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 3.73152769772649E-01 3.73152769772649E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 1.24384256590883E-01 1.24384256590883E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.04690E-08 1.67129E-08 (free atoms)
-4.37631523852402E-03 2.04689936691041E-08 2.04689936691041E-08
0.00000000000000E+00 -2.04689936691041E-08 -2.04689936691041E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.31289457155721E-02 -6.14069810073122E-08 -6.14069810073122E-08
-0.00000000000000E+00 6.14069810073122E-08 6.14069810073122E-08
Total energy (etotal) [Ha]= -1.05961420410733E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02160E-08
Relative =-9.64122E-09
At Broyd/MD step 6, gradients are converged :
max grad (force/stress) = 2.0469E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.345E-18; max= 16.813E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.548872600000 0.124384256591 0.124384256591
rms dE/dt= 5.3599E-03; max dE/dt= 1.3129E-02; dE/dt below (all hartree)
1 0.013128945716 -0.000000061407 -0.000000061407
2 -0.000000000000 0.000000061407 0.000000061407
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87135261101861 0.19746394108592 0.19746394108592
cartesian forces (hartree/bohr) at end:
1 -0.00218815761926 0.00000002046899 0.00000002046899
2 0.00218815761926 -0.00000002046899 -0.00000002046899
frms,max,avg= 1.2633334E-03 2.1881576E-03 -2.188E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.11251957937224 0.00000105255789 0.00000105255789
2 0.11251957937224 -0.00000105255789 -0.00000105255789
frms,max,avg= 6.4963209E-02 1.1251958E-01 -1.125E-01 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45177
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 4, itime: 6, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.37723375971999E+00
hartree : 1.00184656063798E-01
xc : -7.90141298376294E-01
Ewald energy : -1.01730630043191E+00
psp_core : 6.22030071870939E-03
local_psp : -7.35805321801626E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05961420410733E+00
total_energy_eV : -2.88335688514729E+01
band_energy : -1.91096877348615E-01
...
rms coord change= 7.5779E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.131252743409 -0.131252743409
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05
sigma(2 2)= -5.81989773E-03 sigma(3 1)= -1.55909013E-05
sigma(3 3)= -5.81989773E-03 sigma(2 1)= -1.55909013E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa]
- sigma(1 1)= -1.47505831E+02 sigma(3 2)= -5.55678364E-01
- sigma(2 2)= -1.71227274E+02 sigma(3 1)= -4.58700075E-01
- sigma(3 3)= -1.71227274E+02 sigma(2 1)= -4.58700075E-01
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 1.862E-02 1.862E-02
ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 1.205E-03 1.741E-02
ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 2.098E-05 1.739E-02
ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 7.245E-06 1.738E-02
ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 1.738E-02
ETOT 6 -1.0576533531484 -3.775E-15 1.154E-17 1.552E-15 6.162E-09 1.738E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ]
- [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ 0.00000000E+00, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 2.45848062E-02, max: 3.26647832E-02, mean: 2.86247947E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73841E-02 1.41940E-02 (free atoms)
-2.15075653929351E-02 1.73840831537392E-02 1.73840831537392E-02
0.00000000000000E+00 -1.73840831537392E-02 -1.73840831537392E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.45226961788054E-02 -5.21522494612177E-02 -5.21522494612177E-02
-0.00000000000000E+00 5.21522494612177E-02 5.21522494612177E-02
Total energy (etotal) [Ha]= -1.05765335314837E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0582365181598 -1.058E+00 1.654E-10 1.250E-02 1.547E-02 1.547E-02
ETOT 2 -1.0582372220263 -7.039E-07 2.843E-13 9.204E-06 6.892E-04 1.616E-02
ETOT 3 -1.0582372246795 -2.653E-09 2.582E-11 7.022E-08 2.211E-05 1.618E-02
ETOT 4 -1.0582372247081 -2.860E-11 3.007E-13 3.933E-10 1.285E-06 1.618E-02
ETOT 5 -1.0582372247084 -2.358E-13 1.614E-15 2.085E-12 3.749E-08 1.618E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 3.749E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.56839244E-03 sigma(3 2)= 3.07043249E-04
sigma(2 2)= -5.37934786E-03 sigma(3 1)= -3.78696488E-04
sigma(3 3)= -5.37934786E-03 sigma(2 1)= -3.78696488E-04
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.358E-13, res2: 2.085E-12, residm: 1.614E-15, diffor: 3.749E-08, }
etotal : -1.05823722E+00
entropy : 0.00000000E+00
fermie : 2.93969821E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.56839244E-03, -3.78696488E-04, -3.78696488E-04, ]
- [ -3.78696488E-04, -5.37934786E-03, 3.07043249E-04, ]
- [ -3.78696488E-04, 3.07043249E-04, -5.37934786E-03, ]
pressure_GPa: 1.5031E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.4984E-01, 2.4984E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.07144702E-02, 1.61822764E-02, 1.61822764E-02, ]
- [ 0.00000000E+00, -1.61822764E-02, -1.61822764E-02, ]
force_length_stats: {min: 2.28851948E-02, max: 3.08678055E-02, mean: 2.68765001E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40151281
2 2.00000 2.42768175
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 7.49526916846261E-01 7.49526916846261E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 2.49842305615420E-01 2.49842305615420E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61823E-02 1.32128E-02 (free atoms)
-2.07144702448725E-02 1.61822764025388E-02 1.61822764025388E-02
0.00000000000000E+00 -1.61822764025388E-02 -1.61822764025388E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.21434107346176E-02 -4.85468292076163E-02 -4.85468292076163E-02
-0.00000000000000E+00 4.85468292076163E-02 4.85468292076163E-02
Total energy (etotal) [Ha]= -1.05823722470837E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.83872E-04
Relative =-5.51892E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0609912146132 -1.061E+00 2.425E-08 7.109E-01 3.575E-03 3.575E-03
ETOT 2 -1.0610172753193 -2.606E-05 4.655E-11 7.351E-04 4.361E-03 7.865E-04
ETOT 3 -1.0610174105999 -1.353E-07 1.080E-09 5.182E-06 1.770E-04 9.635E-04
ETOT 4 -1.0610174118228 -1.223E-09 3.186E-12 1.526E-08 1.104E-05 9.745E-04
ETOT 5 -1.0610174118283 -5.548E-12 4.823E-14 3.531E-11 1.678E-07 9.747E-04
ETOT 6 -1.0610174118283 -1.577E-14 1.092E-16 1.558E-13 1.287E-08 9.747E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.287E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.38796800E-03 sigma(3 2)= -3.30718186E-05
sigma(2 2)= -5.74526487E-03 sigma(3 1)= 1.56377159E-05
sigma(3 3)= -5.74526487E-03 sigma(2 1)= 1.56377159E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.577E-14, res2: 1.558E-13, residm: 1.092E-16, diffor: 1.287E-08, }
etotal : -1.06101741E+00
entropy : 0.00000000E+00
fermie : 2.61554192E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.38796800E-03, 1.56377159E-05, 1.56377159E-05, ]
- [ 1.56377159E-05, -5.74526487E-03, -3.30718186E-05, ]
- [ 1.56377159E-05, -3.30718186E-05, -5.74526487E-03, ]
pressure_GPa: 1.6553E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 1.9983E-01, 1.9983E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.87540167E-03, 9.74696686E-04, 9.74696686E-04, ]
- [ 0.00000000E+00, -9.74696686E-04, -9.74696686E-04, ]
force_length_stats: {min: 1.37842927E-03, max: 5.06651840E-03, mean: 3.22247384E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42192951
2 2.00000 2.46449512
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 5.99494872720010E-01 5.99494872720010E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 1.99831624240003E-01 1.99831624240003E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.74697E-04 7.95837E-04 (free atoms)
-4.87540167416457E-03 9.74696685869506E-04 9.74696685869506E-04
0.00000000000000E+00 -9.74696685869506E-04 -9.74696685869506E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.46262050224937E-02 -2.92409005760852E-03 -2.92409005760852E-03
-0.00000000000000E+00 2.92409005760852E-03 2.92409005760852E-03
Total energy (etotal) [Ha]= -1.06101741182833E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.78019E-03
Relative =-2.62374E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0610247164442 -1.061E+00 5.712E-11 2.304E-03 2.474E-04 2.474E-04
ETOT 2 -1.0610248633967 -1.470E-07 2.397E-13 1.835E-06 2.663E-04 1.895E-05
ETOT 3 -1.0610248637786 -3.819E-10 3.036E-12 1.653E-08 9.755E-06 2.871E-05
ETOT 4 -1.0610248637836 -4.987E-12 3.570E-14 4.597E-11 5.854E-07 2.929E-05
ETOT 5 -1.0610248637836 -1.599E-14 1.275E-16 2.316E-13 4.399E-09 2.930E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.399E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45232511E-03 sigma(3 2)= -5.12256347E-05
sigma(2 2)= -5.75929329E-03 sigma(3 1)= 4.29206083E-05
sigma(3 3)= -5.75929329E-03 sigma(2 1)= 4.29206083E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.599E-14, res2: 2.316E-13, residm: 1.275E-16, diffor: 4.399E-09, }
etotal : -1.06102486E+00
entropy : 0.00000000E+00
fermie : 2.59883557E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45232511E-03, 4.29206083E-05, 4.29206083E-05, ]
- [ 4.29206083E-05, -5.75929329E-03, -5.12256347E-05, ]
- [ 4.29206083E-05, -5.12256347E-05, -5.75929329E-03, ]
pressure_GPa: 1.6643E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 1.9736E-01, 1.9736E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.56351362E-03, 2.92979277E-05, 2.92979277E-05, ]
- [ 0.00000000E+00, -2.92979277E-05, -2.92979277E-05, ]
force_length_stats: {min: 4.14335267E-05, max: 3.56375449E-03, mean: 1.80259401E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42269033
2 2.00000 2.48197412
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 5.92089719980506E-01 5.92089719980506E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 1.97363239993502E-01 1.97363239993502E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.92979E-05 2.39217E-05 (free atoms)
-3.56351362325801E-03 2.92979277205336E-05 2.92979277205336E-05
0.00000000000000E+00 -2.92979277205336E-05 -2.92979277205336E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.06905408697740E-02 -8.78937831616008E-05 -8.78937831616008E-05
-0.00000000000000E+00 8.78937831616008E-05 8.78937831616008E-05
Total energy (etotal) [Ha]= -1.06102486378358E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.45196E-06
Relative =-7.02338E-06
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0610248703109 -1.061E+00 5.438E-14 2.268E-06 8.474E-06 8.474E-06
ETOT 2 -1.0610248704561 -1.452E-10 2.335E-16 1.806E-09 8.154E-06 3.194E-07
ETOT 3 -1.0610248704565 -3.757E-13 2.993E-15 1.650E-11 3.020E-07 1.744E-08
ETOT 4 -1.0610248704565 6.661E-16 3.606E-17 4.448E-14 1.818E-08 7.364E-10
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.818E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05
sigma(2 2)= -5.75971653E-03 sigma(3 1)= 4.37697348E-05
sigma(3 3)= -5.75971653E-03 sigma(2 1)= 4.37697348E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 5, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 6.661E-16, res2: 4.448E-14, residm: 3.606E-17, diffor: 1.818E-08, }
etotal : -1.06102487E+00
entropy : 0.00000000E+00
fermie : 2.59832133E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45434514E-03, 4.37697348E-05, 4.37697348E-05, ]
- [ 4.37697348E-05, -5.75971653E-03, -5.17824930E-05, ]
- [ 4.37697348E-05, -5.17824930E-05, -5.75971653E-03, ]
pressure_GPa: 1.6646E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 1.9729E-01, 1.9729E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.52223357E-03, 7.36445321E-10, 7.36445321E-10, ]
- [ 0.00000000E+00, -7.36445321E-10, -7.36445321E-10, ]
force_length_stats: {min: 1.04149096E-09, max: 3.52223357E-03, mean: 1.76111731E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42271339
2 2.00000 2.48042802
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 5.91861968874537E-01 5.91861968874537E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 1.97287322958179E-01 1.97287322958179E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.36445E-10 6.01305E-10 (free atoms)
-3.52223357429374E-03 7.36445321187848E-10 7.36445321187848E-10
0.00000000000000E+00 -7.36445321187848E-10 -7.36445321187848E-10
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.05667007228812E-02 -2.20933596356355E-09 -2.20933596356355E-09
-0.00000000000000E+00 2.20933596356355E-09 2.20933596356355E-09
Total energy (etotal) [Ha]= -1.06102487045648E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.67290E-09
Relative =-6.28911E-09
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 7.3645E-10 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.250E-18; max= 36.055E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.646617800000 0.197287322958 0.197287322958
rms dE/dt= 4.3138E-03; max dE/dt= 1.0567E-02; dE/dt below (all hartree)
1 0.010566700723 -0.000000002209 -0.000000002209
2 -0.000000000000 0.000000002209 0.000000002209
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.02652620728582 0.31319986455961 0.31319986455961
cartesian forces (hartree/bohr) at end:
1 -0.00176111678715 0.00000000073645 0.00000000073645
2 0.00176111678715 -0.00000000073645 -0.00000000073645
frms,max,avg= 1.0167813E-03 1.7611168E-03 -1.761E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.09056025871755 0.00000003786954 0.00000003786954
2 0.09056025871755 -0.00000003786954 -0.00000003786954
frms,max,avg= 5.2284990E-02 9.0560259E-02 -9.056E-02 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44711
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 5, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39218895652647E+00
hartree : 1.03881589390344E-01
xc : -7.92658074318067E-01
Ewald energy : -1.02446847538908E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46189167384864E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06102487045648E+00
total_energy_eV : -2.88719550349981E+01
band_energy : -1.82464518413900E-01
...
rms coord change= 3.3688E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.058349677042 -0.058349677042
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05
sigma(2 2)= -5.75971653E-03 sigma(3 1)= 4.37697348E-05
sigma(3 3)= -5.75971653E-03 sigma(2 1)= 4.37697348E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa]
- sigma(1 1)= -1.60472347E+02 sigma(3 2)= -1.52349329E+00
- sigma(2 2)= -1.69456682E+02 sigma(3 1)= 1.28774984E+00
- sigma(3 3)= -1.69456682E+02 sigma(2 1)= 1.28774984E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, timimage: 1, image: 6, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03
ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04
ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05
ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06
ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06
ETOT 6 -1.0614840094725 1.998E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
--- !ResultsGS
iteration_state: {dtset: 3, timimage: 1, image: 6, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.998E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ]
- [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ]
- [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ]
- [ 0.00000000E+00, -2.36279836E-06, -2.36279836E-06, ]
force_length_stats: {min: 3.34150148E-06, max: 4.09248544E-06, mean: 3.71699346E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.23308900000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.44363000000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms)
-2.36279598751078E-06 2.36279835828034E-06 2.36279835828034E-06
0.00000000000000E+00 -2.36279835828034E-06 -2.36279835828034E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.08838796253235E-06 -7.08839507484103E-06 -7.08839507484103E-06
-0.00000000000000E+00 7.08839507484103E-06 7.08839507484103E-06
Total energy (etotal) [Ha]= -1.06148400947252E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.744363000000 0.255637000000 0.255637000000
rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 0.000007088388 -0.000007088395 -0.000007088395
2 -0.000000000000 0.000007088395 0.000007088395
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.18169980355303 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.00000118139799 0.00000236279836 0.00000236279836
2 0.00000118139799 -0.00000236279836 -0.00000236279836
frms,max,avg= 2.0462432E-06 2.3627984E-06 -1.181E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00006074992229 0.00012149996649 0.00012149996649
2 0.00006074992229 -0.00012149996649 -0.00012149996649
frms,max,avg= 1.0522205E-04 1.2149997E-04 -6.075E-05 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44565
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, timimage: 1, image: 6, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327659640E+00
hartree : 1.05641568135704E-01
xc : -7.93850350853778E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198349960E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947252E+00
total_energy_eV : -2.88844488430087E+01
band_energy : -1.80523037240384E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00
- sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
================================================================================
IMAGE COPY FOR 1 TIME STEP
================================================================================
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 1/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.103E-03 4.103E-03
ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.988E-03 1.145E-04
ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.429E-05 3.022E-05
ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06
ETOT 5 -1.0614840094725 -4.391E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06
ETOT 6 -1.0614840094725 -2.442E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.442E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ]
- [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ]
- [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ]
- [ 0.00000000E+00, -2.36279995E-06, -2.36279995E-06, ]
force_length_stats: {min: 3.34150373E-06, max: 4.09248814E-06, mean: 3.71699593E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.66911000000000E-01 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.55637000000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms)
2.36279749583417E-06 2.36279994550986E-06 2.36279994550986E-06
0.00000000000000E+00 -2.36279994550986E-06 -2.36279994550986E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.08839248750252E-06 -7.08839983652959E-06 -7.08839983652959E-06
-0.00000000000000E+00 7.08839983652959E-06 7.08839983652959E-06
Total energy (etotal) [Ha]= -1.06148400947253E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.255637000000 0.255637000000 0.255637000000
rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 -0.000007088392 -0.000007088400 -0.000007088400
2 -0.000000000000 0.000007088400 0.000007088400
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.40583182221697 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.00000118139875 0.00000236279995 0.00000236279995
2 -0.00000118139875 -0.00000236279995 -0.00000236279995
frms,max,avg= 2.0462445E-06 2.3627999E-06 1.181E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00006074996107 0.00012150004811 0.00012150004811
2 -0.00006074996107 -0.00012150004811 -0.00012150004811
frms,max,avg= 1.0522212E-04 1.2150005E-04 6.075E-05 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44462
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 1, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327661040E+00
hartree : 1.05641568140405E-01
xc : -7.93850350856755E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198365695E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947253E+00
total_energy_eV : -2.88844488430088E+01
band_energy : -1.80523037287060E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00
- sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0567669633207 -1.057E+00 1.469E-06 1.044E+00 1.862E-02 1.862E-02
ETOT 2 -1.0576516456946 -8.847E-04 7.880E-10 5.032E-03 1.209E-03 1.741E-02
ETOT 3 -1.0576533420073 -1.696E-06 8.307E-09 3.994E-05 2.089E-05 1.739E-02
ETOT 4 -1.0576533531458 -1.114E-08 7.527E-11 1.022E-08 7.250E-06 1.738E-02
ETOT 5 -1.0576533531484 -2.541E-12 9.012E-15 2.669E-12 6.029E-07 1.738E-02
ETOT 6 -1.0576533531484 -4.441E-15 1.159E-17 1.602E-15 6.185E-09 1.738E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.185E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= 4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= 4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.441E-15, res2: 1.602E-15, residm: 1.159E-17, diffor: 6.185E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, 4.04072157E-04, 4.04072157E-04, ]
- [ 4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ 4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ 0.00000000E+00, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 2.45848062E-02, max: 3.26647832E-02, mean: 2.86247947E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73841E-02 1.41940E-02 (free atoms)
2.15075653833556E-02 1.73840831540861E-02 1.73840831540861E-02
0.00000000000000E+00 -1.73840831540861E-02 -1.73840831540861E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.45226961500669E-02 -5.21522494622584E-02 -5.21522494622584E-02
-0.00000000000000E+00 5.21522494622584E-02 5.21522494622584E-02
Total energy (etotal) [Ha]= -1.05765335314837E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0582365181598 -1.058E+00 1.654E-10 1.250E-02 1.547E-02 1.547E-02
ETOT 2 -1.0582372220263 -7.039E-07 2.843E-13 9.204E-06 6.892E-04 1.616E-02
ETOT 3 -1.0582372246795 -2.653E-09 2.582E-11 7.022E-08 2.211E-05 1.618E-02
ETOT 4 -1.0582372247081 -2.860E-11 3.007E-13 3.933E-10 1.285E-06 1.618E-02
ETOT 5 -1.0582372247084 -2.354E-13 1.614E-15 2.085E-12 3.749E-08 1.618E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 3.749E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.56839244E-03 sigma(3 2)= 3.07043249E-04
sigma(2 2)= -5.37934786E-03 sigma(3 1)= 3.78696488E-04
sigma(3 3)= -5.37934786E-03 sigma(2 1)= 3.78696488E-04
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.354E-13, res2: 2.085E-12, residm: 1.614E-15, diffor: 3.749E-08, }
etotal : -1.05823722E+00
entropy : 0.00000000E+00
fermie : 2.93969821E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.56839244E-03, 3.78696488E-04, 3.78696488E-04, ]
- [ 3.78696488E-04, -5.37934786E-03, 3.07043249E-04, ]
- [ 3.78696488E-04, 3.07043249E-04, -5.37934786E-03, ]
pressure_GPa: 1.5031E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 2.4984E-01, 2.4984E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.07144702E-02, 1.61822764E-02, 1.61822764E-02, ]
- [ 0.00000000E+00, -1.61822764E-02, -1.61822764E-02, ]
force_length_stats: {min: 2.28851948E-02, max: 3.08678055E-02, mean: 2.68765001E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40151281
2 2.00000 2.42768175
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 7.49526916845914E-01 7.49526916845914E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 2.49842305615305E-01 2.49842305615305E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61823E-02 1.32128E-02 (free atoms)
2.07144702448582E-02 1.61822764025229E-02 1.61822764025229E-02
0.00000000000000E+00 -1.61822764025229E-02 -1.61822764025229E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.21434107345747E-02 -4.85468292075688E-02 -4.85468292075688E-02
-0.00000000000000E+00 4.85468292075688E-02 4.85468292075688E-02
Total energy (etotal) [Ha]= -1.05823722470838E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.83872E-04
Relative =-5.51892E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0609912146146 -1.061E+00 2.425E-08 7.109E-01 3.575E-03 3.575E-03
ETOT 2 -1.0610172753208 -2.606E-05 4.655E-11 7.351E-04 4.361E-03 7.865E-04
ETOT 3 -1.0610174106015 -1.353E-07 1.080E-09 5.182E-06 1.770E-04 9.635E-04
ETOT 4 -1.0610174118244 -1.223E-09 3.186E-12 1.526E-08 1.104E-05 9.745E-04
ETOT 5 -1.0610174118299 -5.548E-12 4.823E-14 3.531E-11 1.678E-07 9.747E-04
ETOT 6 -1.0610174118299 -1.354E-14 1.092E-16 1.558E-13 1.287E-08 9.747E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.287E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.38796800E-03 sigma(3 2)= -3.30718206E-05
sigma(2 2)= -5.74526487E-03 sigma(3 1)= -1.56377188E-05
sigma(3 3)= -5.74526487E-03 sigma(2 1)= -1.56377188E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.354E-14, res2: 1.558E-13, residm: 1.092E-16, diffor: 1.287E-08, }
etotal : -1.06101741E+00
entropy : 0.00000000E+00
fermie : 2.61554192E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.38796800E-03, -1.56377188E-05, -1.56377188E-05, ]
- [ -1.56377188E-05, -5.74526487E-03, -3.30718206E-05, ]
- [ -1.56377188E-05, -3.30718206E-05, -5.74526487E-03, ]
pressure_GPa: 1.6553E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 1.9983E-01, 1.9983E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.87540153E-03, 9.74696583E-04, 9.74696583E-04, ]
- [ 0.00000000E+00, -9.74696583E-04, -9.74696583E-04, ]
force_length_stats: {min: 1.37842913E-03, max: 5.06651823E-03, mean: 3.22247368E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42192951
2 2.00000 2.46449512
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 5.99494871906665E-01 5.99494871906665E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 1.99831623968888E-01 1.99831623968888E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.74697E-04 7.95836E-04 (free atoms)
4.87540153328614E-03 9.74696582814477E-04 9.74696582814477E-04
0.00000000000000E+00 -9.74696582814477E-04 -9.74696582814477E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.46262045998584E-02 -2.92408974844343E-03 -2.92408974844343E-03
-0.00000000000000E+00 2.92408974844343E-03 2.92408974844343E-03
Total energy (etotal) [Ha]= -1.06101741182992E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.78019E-03
Relative =-2.62374E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0610247164443 -1.061E+00 5.712E-11 2.304E-03 2.474E-04 2.474E-04
ETOT 2 -1.0610248633967 -1.470E-07 2.397E-13 1.835E-06 2.663E-04 1.895E-05
ETOT 3 -1.0610248637786 -3.819E-10 3.036E-12 1.653E-08 9.755E-06 2.871E-05
ETOT 4 -1.0610248637836 -4.989E-12 3.570E-14 4.597E-11 5.854E-07 2.929E-05
ETOT 5 -1.0610248637836 -1.776E-14 1.275E-16 2.316E-13 4.399E-09 2.930E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.399E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45232511E-03 sigma(3 2)= -5.12256347E-05
sigma(2 2)= -5.75929329E-03 sigma(3 1)= -4.29206084E-05
sigma(3 3)= -5.75929329E-03 sigma(2 1)= -4.29206084E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.776E-14, res2: 2.316E-13, residm: 1.275E-16, diffor: 4.399E-09, }
etotal : -1.06102486E+00
entropy : 0.00000000E+00
fermie : 2.59883557E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45232511E-03, -4.29206084E-05, -4.29206084E-05, ]
- [ -4.29206084E-05, -5.75929329E-03, -5.12256347E-05, ]
- [ -4.29206084E-05, -5.12256347E-05, -5.75929329E-03, ]
pressure_GPa: 1.6643E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 1.9736E-01, 1.9736E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.56351362E-03, 2.92979245E-05, 2.92979245E-05, ]
- [ 0.00000000E+00, -2.92979245E-05, -2.92979245E-05, ]
force_length_stats: {min: 4.14335222E-05, max: 3.56375449E-03, mean: 1.80259400E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42269033
2 2.00000 2.48197412
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 5.92089719955375E-01 5.92089719955375E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 1.97363239985125E-01 1.97363239985125E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.92979E-05 2.39217E-05 (free atoms)
3.56351361870922E-03 2.92979244948387E-05 2.92979244948387E-05
0.00000000000000E+00 -2.92979244948387E-05 -2.92979244948387E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.06905408561277E-02 -8.78937734845160E-05 -8.78937734845160E-05
-0.00000000000000E+00 8.78937734845160E-05 8.78937734845160E-05
Total energy (etotal) [Ha]= -1.06102486378358E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.45195E-06
Relative =-7.02338E-06
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0610248703109 -1.061E+00 5.438E-14 2.268E-06 8.474E-06 8.474E-06
ETOT 2 -1.0610248704561 -1.452E-10 2.335E-16 1.806E-09 8.154E-06 3.194E-07
ETOT 3 -1.0610248704565 -3.757E-13 2.993E-15 1.650E-11 3.020E-07 1.744E-08
ETOT 4 -1.0610248704565 -2.442E-15 3.606E-17 4.448E-14 1.818E-08 7.364E-10
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.818E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05
sigma(2 2)= -5.75971653E-03 sigma(3 1)= -4.37697348E-05
sigma(3 3)= -5.75971653E-03 sigma(2 1)= -4.37697348E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.442E-15, res2: 4.448E-14, residm: 3.606E-17, diffor: 1.818E-08, }
etotal : -1.06102487E+00
entropy : 0.00000000E+00
fermie : 2.59832133E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45434514E-03, -4.37697348E-05, -4.37697348E-05, ]
- [ -4.37697348E-05, -5.75971653E-03, -5.17824930E-05, ]
- [ -4.37697348E-05, -5.17824930E-05, -5.75971653E-03, ]
pressure_GPa: 1.6646E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 1.9729E-01, 1.9729E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.52223357E-03, 7.36417745E-10, 7.36417745E-10, ]
- [ 0.00000000E+00, -7.36417745E-10, -7.36417745E-10, ]
force_length_stats: {min: 1.04145196E-09, max: 3.52223357E-03, mean: 1.76111731E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42271339
2 2.00000 2.48042802
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 5.91861968874273E-01 5.91861968874273E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 1.97287322958091E-01 1.97287322958091E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.36418E-10 6.01283E-10 (free atoms)
3.52223357424932E-03 7.36417745200267E-10 7.36417745200267E-10
0.00000000000000E+00 -7.36417745200267E-10 -7.36417745200267E-10
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.05667007227480E-02 -2.20925323560080E-09 -2.20925323560080E-09
-0.00000000000000E+00 2.20925323560080E-09 2.20925323560080E-09
Total energy (etotal) [Ha]= -1.06102487045649E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.67290E-09
Relative =-6.28911E-09
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 7.3642E-10 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.250E-18; max= 36.055E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.353382200000 0.197287322958 0.197287322958
rms dE/dt= 4.3138E-03; max dE/dt= 2.2093E-09; dE/dt below (all hartree)
1 -0.010566700723 -0.000000002209 -0.000000002209
2 -0.000000000000 0.000000002209 0.000000002209
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.56100541848418 0.31319986455947 0.31319986455947
cartesian forces (hartree/bohr) at end:
1 0.00176111678712 0.00000000073642 0.00000000073642
2 -0.00176111678712 -0.00000000073642 -0.00000000073642
frms,max,avg= 1.0167813E-03 1.7611168E-03 1.761E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.09056025871641 0.00000003786812 0.00000003786812
2 -0.09056025871641 -0.00000003786812 -0.00000003786812
frms,max,avg= 5.2284990E-02 9.0560259E-02 9.056E-02 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44624
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 2, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39218895652659E+00
hartree : 1.03881589390389E-01
xc : -7.92658074318095E-01
Ewald energy : -1.02446847538897E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46189167385104E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06102487045649E+00
total_energy_eV : -2.88719550349982E+01
band_energy : -1.82464518413977E-01
...
rms coord change= 3.3688E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.058349677042 -0.058349677042
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05
sigma(2 2)= -5.75971653E-03 sigma(3 1)= -4.37697348E-05
sigma(3 3)= -5.75971653E-03 sigma(2 1)= -4.37697348E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa]
- sigma(1 1)= -1.60472347E+02 sigma(3 2)= -1.52349329E+00
- sigma(2 2)= -1.69456682E+02 sigma(3 1)= -1.28774984E+00
- sigma(3 3)= -1.69456682E+02 sigma(2 1)= -1.28774984E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0516064804959 -1.052E+00 3.135E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901513502 -3.837E-04 1.466E-10 4.365E-03 5.273E-04 1.856E-02
ETOT 3 -1.0519922273186 -2.076E-06 1.145E-08 1.012E-05 4.919E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.604E-09 2.222E-11 6.312E-09 1.294E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.839E-12 1.162E-14 2.316E-12 4.999E-07 1.860E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.999E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04
sigma(2 2)= -5.41809799E-03 sigma(3 1)= 2.29985887E-04
sigma(3 3)= -5.41809799E-03 sigma(2 1)= 2.29985887E-04
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.839E-12, res2: 2.316E-12, residm: 1.162E-14, diffor: 4.999E-07, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287697E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269234E-03, 2.29985887E-04, 2.29985887E-04, ]
- [ 2.29985887E-04, -5.41809799E-03, 3.50237734E-04, ]
- [ 2.29985887E-04, 3.50237734E-04, -5.41809799E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.23400675E-02, 1.86046925E-02, 1.86046925E-02, ]
- [ 0.00000000E+00, -1.86046925E-02, -1.86046925E-02, ]
force_length_stats: {min: 2.63110085E-02, max: 2.90610811E-02, mean: 2.76860448E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968512
2 2.00000 2.43087627
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.51907E-02 (free atoms)
1.23400675090357E-02 1.86046925326616E-02 1.86046925326616E-02
0.00000000000000E+00 -1.86046925326616E-02 -1.86046925326616E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.70202025271070E-02 -5.58140775979849E-02 -5.58140775979849E-02
-0.00000000000000E+00 5.58140775979849E-02 5.58140775979849E-02
Total energy (etotal) [Ha]= -1.05199222992477E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0526727438830 -1.053E+00 1.627E-10 1.502E-02 1.708E-02 1.708E-02
ETOT 2 -1.0526733836941 -6.398E-07 1.383E-13 1.150E-05 8.943E-04 1.797E-02
ETOT 3 -1.0526733877989 -4.105E-09 4.003E-11 8.618E-08 2.577E-05 1.800E-02
ETOT 4 -1.0526733878439 -4.505E-11 3.802E-13 6.412E-10 1.484E-06 1.800E-02
ETOT 5 -1.0526733878444 -5.174E-13 4.600E-15 2.821E-12 6.329E-08 1.800E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 6.329E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.59646768E-03 sigma(3 2)= 3.35277159E-04
sigma(2 2)= -5.46089275E-03 sigma(3 1)= 2.29003063E-04
sigma(3 3)= -5.46089275E-03 sigma(2 1)= 2.29003063E-04
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.174E-13, res2: 2.821E-12, residm: 4.600E-15, diffor: 6.329E-08, }
etotal : -1.05267339E+00
entropy : 0.00000000E+00
fermie : 3.13534515E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.59646768E-03, 2.29003063E-04, 2.29003063E-04, ]
- [ 2.29003063E-04, -5.46089275E-03, 3.35277159E-04, ]
- [ 2.29003063E-04, 3.35277159E-04, -5.46089275E-03, ]
pressure_GPa: 1.4238E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 2.4944E-01, 2.4944E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.24364452E-02, 1.79982221E-02, 1.79982221E-02, ]
- [ 0.00000000E+00, -1.79982221E-02, -1.79982221E-02, ]
force_length_stats: {min: 2.54533297E-02, max: 2.83290869E-02, mean: 2.68912083E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40505597
2 2.00000 2.43505551
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 7.48306307467338E-01 7.48306307467338E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 2.49435435822446E-01 2.49435435822446E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.79982E-02 1.46955E-02 (free atoms)
1.24364452463258E-02 1.79982220645429E-02 1.79982220645429E-02
0.00000000000000E+00 -1.79982220645429E-02 -1.79982220645429E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.73093357389775E-02 -5.39946661936287E-02 -5.39946661936287E-02
-0.00000000000000E+00 5.39946661936287E-02 5.39946661936287E-02
Total energy (etotal) [Ha]= -1.05267338784442E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.81158E-04
Relative =-6.47284E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591614165238 -1.059E+00 3.748E-08 2.810E+00 1.593E-03 1.593E-03
ETOT 2 -1.0592594851291 -9.807E-05 4.199E-11 6.075E-03 5.383E-03 3.790E-03
ETOT 3 -1.0592606026240 -1.117E-06 5.962E-09 4.605E-05 3.269E-04 4.116E-03
ETOT 4 -1.0592606141985 -1.157E-08 6.842E-11 5.588E-08 2.315E-05 4.140E-03
ETOT 5 -1.0592606142133 -1.478E-11 1.151E-13 6.987E-11 1.361E-07 4.140E-03
ETOT 6 -1.0592606142133 -1.488E-14 4.791E-17 1.192E-13 2.510E-08 4.140E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.510E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.47533421E-03 sigma(3 2)= 3.72904252E-05
sigma(2 2)= -5.82951753E-03 sigma(3 1)= 8.65789235E-05
sigma(3 3)= -5.82951753E-03 sigma(2 1)= 8.65789235E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.488E-14, res2: 1.192E-13, residm: 4.791E-17, diffor: 2.510E-08, }
etotal : -1.05926061E+00
entropy : 0.00000000E+00
fermie : 2.68285455E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.47533421E-03, 8.65789235E-05, 8.65789235E-05, ]
- [ 8.65789235E-05, -5.82951753E-03, 3.72904252E-05, ]
- [ 8.65789235E-05, 3.72904252E-05, -5.82951753E-03, ]
pressure_GPa: 1.5823E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 1.5407E-01, 1.5407E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.44769940E-03, 4.13965449E-03, 4.13965449E-03, ]
- [ 0.00000000E+00, -4.13965449E-03, -4.13965449E-03, ]
force_length_stats: {min: 5.85435553E-03, max: 1.02779912E-02, mean: 8.06617338E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46891261
2 2.00000 2.51268218
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 4.62216997952219E-01 4.62216997952219E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 1.54072332650740E-01 1.54072332650740E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.13965E-03 3.38001E-03 (free atoms)
8.44769939525518E-03 4.13965449418236E-03 4.13965449418236E-03
0.00000000000000E+00 -4.13965449418236E-03 -4.13965449418236E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.53430981857655E-02 -1.24189634825471E-02 -1.24189634825471E-02
-0.00000000000000E+00 1.24189634825471E-02 1.24189634825471E-02
Total energy (etotal) [Ha]= -1.05926061421334E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.58723E-03
Relative =-6.23810E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595907897264 -1.060E+00 1.030E-09 1.512E-01 1.852E-03 1.852E-03
ETOT 2 -1.0595965797914 -5.790E-06 5.591E-12 1.518E-04 2.612E-03 7.600E-04
ETOT 3 -1.0595966114516 -3.166E-08 2.064E-10 1.192E-06 9.701E-05 8.570E-04
ETOT 4 -1.0595966117753 -3.237E-10 1.302E-12 2.781E-09 6.288E-06 8.633E-04
ETOT 5 -1.0595966117762 -8.913E-13 6.644E-15 6.888E-12 3.482E-08 8.633E-04
ETOT 6 -1.0595966117762 -3.775E-15 1.080E-17 1.822E-14 1.014E-08 8.633E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88079507E-03 sigma(3 2)= -9.08865404E-06
sigma(2 2)= -5.82685143E-03 sigma(3 1)= 3.14101294E-05
sigma(3 3)= -5.82685143E-03 sigma(2 1)= 3.14101294E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 1.822E-14, residm: 1.080E-17, diffor: 1.014E-08, }
etotal : -1.05959661E+00
entropy : 0.00000000E+00
fermie : 2.58076390E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88079507E-03, 3.14101294E-05, 3.14101294E-05, ]
- [ 3.14101294E-05, -5.82685143E-03, -9.08865404E-06, ]
- [ 3.14101294E-05, -9.08865404E-06, -5.82685143E-03, ]
pressure_GPa: 1.6215E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 1.3127E-01, 1.3127E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.43088011E-03, 8.63323642E-04, 8.63323642E-04, ]
- [ 0.00000000E+00, -8.63323642E-04, -8.63323642E-04, ]
force_length_stats: {min: 1.22092400E-03, max: 5.56642742E-03, mean: 3.39367571E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47878566
2 2.00000 2.54653369
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 3.93811424069072E-01 3.93811424069072E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 1.31270474689691E-01 1.31270474689691E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.63324E-04 7.04901E-04 (free atoms)
5.43088011311295E-03 8.63323641509333E-04 8.63323641509333E-04
0.00000000000000E+00 -8.63323641509333E-04 -8.63323641509333E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.62926403393388E-02 -2.58997092452800E-03 -2.58997092452800E-03
-0.00000000000000E+00 2.58997092452800E-03 2.58997092452800E-03
Total energy (etotal) [Ha]= -1.05959661177617E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.35998E-04
Relative =-3.17150E-04
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596135320678 -1.060E+00 8.078E-11 1.593E-02 7.638E-04 7.638E-04
ETOT 2 -1.0596141905920 -6.585E-07 5.898E-13 1.533E-05 7.534E-04 1.037E-05
ETOT 3 -1.0596141938544 -3.262E-09 1.770E-11 1.341E-07 2.872E-05 1.835E-05
ETOT 4 -1.0596141938917 -3.734E-11 1.460E-13 2.559E-10 1.896E-06 2.025E-05
ETOT 5 -1.0596141938918 -7.772E-14 5.591E-16 7.295E-13 2.691E-09 2.024E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.691E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01033577E-03 sigma(3 2)= -1.86716907E-05
sigma(2 2)= -5.82009816E-03 sigma(3 1)= 1.59682234E-05
sigma(3 3)= -5.82009816E-03 sigma(2 1)= 1.59682234E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -7.772E-14, res2: 7.295E-13, residm: 5.591E-16, diffor: 2.691E-09, }
etotal : -1.05961419E+00
entropy : 0.00000000E+00
fermie : 2.55227140E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01033577E-03, 1.59682234E-05, 1.59682234E-05, ]
- [ 1.59682234E-05, -5.82009816E-03, -1.86716907E-05, ]
- [ 1.59682234E-05, -1.86716907E-05, -5.82009816E-03, ]
pressure_GPa: 1.6329E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 1.2455E-01, 1.2455E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.40274157E-03, 2.02444070E-05, 2.02444070E-05, ]
- [ 0.00000000E+00, -2.02444070E-05, -2.02444070E-05, ]
force_length_stats: {min: 2.86299149E-05, max: 4.40283465E-03, mean: 2.21573228E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48132409
2 2.00000 2.56120775
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 3.73657167848424E-01 3.73657167848424E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 1.24552389282808E-01 1.24552389282808E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02444E-05 1.65295E-05 (free atoms)
4.40274156927841E-03 2.02444069716688E-05 2.02444069716688E-05
0.00000000000000E+00 -2.02444069716688E-05 -2.02444069716688E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.32082247078352E-02 -6.07332209150063E-05 -6.07332209150063E-05
-0.00000000000000E+00 6.07332209150063E-05 6.07332209150063E-05
Total energy (etotal) [Ha]= -1.05961419389179E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.75821E-05
Relative =-1.65931E-05
--- Iteration: ( 6/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596142036408 -1.060E+00 5.304E-14 1.046E-05 1.914E-05 1.914E-05
ETOT 2 -1.0596142041050 -4.642E-10 3.728E-16 1.066E-08 1.840E-05 7.446E-07
ETOT 3 -1.0596142041073 -2.270E-12 1.129E-14 9.785E-11 7.177E-07 2.692E-08
ETOT 4 -1.0596142041073 -2.331E-14 1.681E-16 1.705E-13 4.739E-08 2.047E-08
At SCF step 4, forces are converged :
for the second time, max diff in force= 4.739E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05
sigma(2 2)= -5.81989773E-03 sigma(3 1)= 1.55909013E-05
sigma(3 3)= -5.81989773E-03 sigma(2 1)= 1.55909013E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 3, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.331E-14, res2: 1.705E-13, residm: 1.681E-16, diffor: 4.739E-08, }
etotal : -1.05961420E+00
entropy : 0.00000000E+00
fermie : 2.55156919E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01362212E-03, 1.55909013E-05, 1.55909013E-05, ]
- [ 1.55909013E-05, -5.81989773E-03, -1.88871269E-05, ]
- [ 1.55909013E-05, -1.88871269E-05, -5.81989773E-03, ]
pressure_GPa: 1.6332E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 1.2438E-01, 1.2438E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.37631524E-03, 2.04681712E-08, 2.04681712E-08, ]
- [ 0.00000000E+00, -2.04681712E-08, -2.04681712E-08, ]
force_length_stats: {min: 2.89463653E-08, max: 4.37631524E-03, mean: 2.18817209E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48138552
2 2.00000 2.56120148
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 3.73152769752318E-01 3.73152769752318E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 1.24384256584106E-01 1.24384256584106E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.04682E-08 1.67122E-08 (free atoms)
4.37631523746805E-03 2.04681711953715E-08 2.04681711953715E-08
0.00000000000000E+00 -2.04681711953715E-08 -2.04681711953715E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.31289457124041E-02 -6.14045135861144E-08 -6.14045135861144E-08
-0.00000000000000E+00 6.14045135861144E-08 6.14045135861144E-08
Total energy (etotal) [Ha]= -1.05961420410733E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02155E-08
Relative =-9.64082E-09
At Broyd/MD step 6, gradients are converged :
max grad (force/stress) = 2.0468E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.342E-18; max= 16.812E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.451127400000 0.124384256584 0.124384256584
rms dE/dt= 5.3599E-03; max dE/dt= 6.1405E-08; dE/dt below (all hartree)
1 -0.013128945712 -0.000000061405 -0.000000061405
2 -0.000000000000 0.000000061405 0.000000061405
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71617901475139 0.19746394107516 0.19746394107516
cartesian forces (hartree/bohr) at end:
1 0.00218815761873 0.00000002046817 0.00000002046817
2 -0.00218815761873 -0.00000002046817 -0.00000002046817
frms,max,avg= 1.2633334E-03 2.1881576E-03 2.188E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.11251957934509 0.00000105251559 0.00000105251559
2 -0.11251957934509 -0.00000105251559 -0.00000105251559
frms,max,avg= 6.4963209E-02 1.1251958E-01 1.125E-01 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45151
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 3, itime: 6, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.37723375972436E+00
hartree : 1.00184656065584E-01
xc : -7.90141298377377E-01
Ewald energy : -1.01730630042682E+00
psp_core : 6.22030071870939E-03
local_psp : -7.35805321811792E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05961420410733E+00
total_energy_eV : -2.88335688514731E+01
band_energy : -1.91096877352388E-01
...
rms coord change= 7.5779E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.131252743416 -0.131252743416
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05
sigma(2 2)= -5.81989773E-03 sigma(3 1)= 1.55909013E-05
sigma(3 3)= -5.81989773E-03 sigma(2 1)= 1.55909013E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa]
- sigma(1 1)= -1.47505831E+02 sigma(3 2)= -5.55678364E-01
- sigma(2 2)= -1.71227274E+02 sigma(3 1)= 4.58700075E-01
- sigma(3 3)= -1.71227274E+02 sigma(2 1)= 4.58700075E-01
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0516066118295 -1.052E+00 2.419E-06 5.455E-01 1.803E-02 1.803E-02
ETOT 2 -1.0519901507641 -3.835E-04 1.468E-10 4.366E-03 5.290E-04 1.856E-02
ETOT 3 -1.0519922273203 -2.077E-06 1.145E-08 1.012E-05 4.913E-05 1.861E-02
ETOT 4 -1.0519922299229 -2.603E-09 2.224E-11 6.291E-09 1.295E-06 1.861E-02
ETOT 5 -1.0519922299248 -1.837E-12 1.161E-14 2.310E-12 4.997E-07 1.860E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.997E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.58269234E-03 sigma(3 2)= 3.50237734E-04
sigma(2 2)= -5.41809799E-03 sigma(3 1)= -2.29985884E-04
sigma(3 3)= -5.41809799E-03 sigma(2 1)= -2.29985884E-04
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.837E-12, res2: 2.310E-12, residm: 1.161E-14, diffor: 4.997E-07, }
etotal : -1.05199223E+00
entropy : 0.00000000E+00
fermie : 3.16287697E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.58269234E-03, -2.29985884E-04, -2.29985884E-04, ]
- [ -2.29985884E-04, -5.41809799E-03, 3.50237734E-04, ]
- [ -2.29985884E-04, 3.50237734E-04, -5.41809799E-03, ]
pressure_GPa: 1.4141E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.23400675E-02, 1.86046925E-02, 1.86046925E-02, ]
- [ 0.00000000E+00, -1.86046925E-02, -1.86046925E-02, ]
force_length_stats: {min: 2.63110084E-02, max: 2.90610810E-02, mean: 2.76860447E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39968512
2 2.00000 2.43087627
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86047E-02 1.51907E-02 (free atoms)
-1.23400674733424E-02 1.86046924761947E-02 1.86046924761947E-02
0.00000000000000E+00 -1.86046924761947E-02 -1.86046924761947E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.70202024200273E-02 -5.58140774285842E-02 -5.58140774285842E-02
-0.00000000000000E+00 5.58140774285842E-02 5.58140774285842E-02
Total energy (etotal) [Ha]= -1.05199222992477E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0526727438812 -1.053E+00 1.627E-10 1.502E-02 1.708E-02 1.708E-02
ETOT 2 -1.0526733836921 -6.398E-07 1.383E-13 1.150E-05 8.943E-04 1.797E-02
ETOT 3 -1.0526733877968 -4.105E-09 4.003E-11 8.618E-08 2.577E-05 1.800E-02
ETOT 4 -1.0526733878419 -4.506E-11 3.802E-13 6.412E-10 1.484E-06 1.800E-02
ETOT 5 -1.0526733878424 -5.118E-13 4.600E-15 2.821E-12 6.329E-08 1.800E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 6.329E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.59646768E-03 sigma(3 2)= 3.35277159E-04
sigma(2 2)= -5.46089275E-03 sigma(3 1)= -2.29003063E-04
sigma(3 3)= -5.46089275E-03 sigma(2 1)= -2.29003063E-04
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.118E-13, res2: 2.821E-12, residm: 4.600E-15, diffor: 6.329E-08, }
etotal : -1.05267339E+00
entropy : 0.00000000E+00
fermie : 3.13534515E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.59646768E-03, -2.29003063E-04, -2.29003063E-04, ]
- [ -2.29003063E-04, -5.46089275E-03, 3.35277159E-04, ]
- [ -2.29003063E-04, 3.35277159E-04, -5.46089275E-03, ]
pressure_GPa: 1.4238E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 2.4944E-01, 2.4944E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.24364452E-02, 1.79982221E-02, 1.79982221E-02, ]
- [ 0.00000000E+00, -1.79982221E-02, -1.79982221E-02, ]
force_length_stats: {min: 2.54533297E-02, max: 2.83290869E-02, mean: 2.68912083E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40505597
2 2.00000 2.43505551
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 7.48306307523805E-01 7.48306307523805E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 2.49435435841268E-01 2.49435435841268E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.79982E-02 1.46955E-02 (free atoms)
-1.24364452460667E-02 1.79982220664636E-02 1.79982220664636E-02
0.00000000000000E+00 -1.79982220664636E-02 -1.79982220664636E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.73093357382000E-02 -5.39946661993908E-02 -5.39946661993908E-02
-0.00000000000000E+00 5.39946661993908E-02 5.39946661993908E-02
Total energy (etotal) [Ha]= -1.05267338784238E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.81158E-04
Relative =-6.47284E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591614114065 -1.059E+00 3.748E-08 2.810E+00 1.593E-03 1.593E-03
ETOT 2 -1.0592594798094 -9.807E-05 4.199E-11 6.075E-03 5.383E-03 3.790E-03
ETOT 3 -1.0592605973025 -1.117E-06 5.962E-09 4.605E-05 3.269E-04 4.116E-03
ETOT 4 -1.0592606088770 -1.157E-08 6.842E-11 5.588E-08 2.315E-05 4.140E-03
ETOT 5 -1.0592606088918 -1.479E-11 1.151E-13 6.987E-11 1.361E-07 4.140E-03
ETOT 6 -1.0592606088918 -1.332E-14 4.791E-17 1.192E-13 2.510E-08 4.140E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.510E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.47533070E-03 sigma(3 2)= 3.72909557E-05
sigma(2 2)= -5.82951740E-03 sigma(3 1)= -8.65794436E-05
sigma(3 3)= -5.82951740E-03 sigma(2 1)= -8.65794436E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.332E-14, res2: 1.192E-13, residm: 4.791E-17, diffor: 2.510E-08, }
etotal : -1.05926061E+00
entropy : 0.00000000E+00
fermie : 2.68285554E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.47533070E-03, -8.65794436E-05, -8.65794436E-05, ]
- [ -8.65794436E-05, -5.82951740E-03, 3.72909557E-05, ]
- [ -8.65794436E-05, 3.72909557E-05, -5.82951740E-03, ]
pressure_GPa: 1.5823E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 1.5407E-01, 1.5407E-01, H]
cartesian_forces: # hartree/bohr
- [ -8.44772393E-03, 4.13968756E-03, 4.13968756E-03, ]
- [ 0.00000000E+00, -4.13968756E-03, -4.13968756E-03, ]
force_length_stats: {min: 5.85440229E-03, max: 1.02780380E-02, mean: 8.06622016E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46891251
2 2.00000 2.51268220
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 4.62217640704463E-01 4.62217640704463E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 1.54072546901488E-01 1.54072546901488E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.13969E-03 3.38004E-03 (free atoms)
-8.44772392951225E-03 4.13968756197278E-03 4.13968756197278E-03
0.00000000000000E+00 -4.13968756197278E-03 -4.13968756197278E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.53431717885368E-02 -1.24190626859184E-02 -1.24190626859184E-02
-0.00000000000000E+00 1.24190626859184E-02 1.24190626859184E-02
Total energy (etotal) [Ha]= -1.05926060889178E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.58722E-03
Relative =-6.23809E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595907894001 -1.060E+00 1.030E-09 1.512E-01 1.852E-03 1.852E-03
ETOT 2 -1.0595965795342 -5.790E-06 5.591E-12 1.518E-04 2.612E-03 7.600E-04
ETOT 3 -1.0595966111949 -3.166E-08 2.064E-10 1.192E-06 9.701E-05 8.570E-04
ETOT 4 -1.0595966115186 -3.237E-10 1.302E-12 2.781E-09 6.288E-06 8.633E-04
ETOT 5 -1.0595966115195 -8.931E-13 6.644E-15 6.888E-12 3.482E-08 8.633E-04
ETOT 6 -1.0595966115195 -1.554E-15 1.080E-17 1.822E-14 1.014E-08 8.633E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.014E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88079413E-03 sigma(3 2)= -9.08857631E-06
sigma(2 2)= -5.82685147E-03 sigma(3 1)= -3.14102456E-05
sigma(3 3)= -5.82685147E-03 sigma(2 1)= -3.14102456E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.554E-15, res2: 1.822E-14, residm: 1.080E-17, diffor: 1.014E-08, }
etotal : -1.05959661E+00
entropy : 0.00000000E+00
fermie : 2.58076412E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88079413E-03, -3.14102456E-05, -3.14102456E-05, ]
- [ -3.14102456E-05, -5.82685147E-03, -9.08857631E-06, ]
- [ -3.14102456E-05, -9.08857631E-06, -5.82685147E-03, ]
pressure_GPa: 1.6215E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 1.3127E-01, 1.3127E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.43088749E-03, 8.63330103E-04, 8.63330103E-04, ]
- [ 0.00000000E+00, -8.63330103E-04, -8.63330103E-04, ]
force_length_stats: {min: 1.22093314E-03, max: 5.56643662E-03, mean: 3.39368488E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47878564
2 2.00000 2.54653370
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 3.93811572736601E-01 3.93811572736601E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 1.31270524245534E-01 1.31270524245534E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.63330E-04 7.04906E-04 (free atoms)
-5.43088748807441E-03 8.63330102841726E-04 8.63330102841726E-04
0.00000000000000E+00 -8.63330102841726E-04 -8.63330102841726E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.62926624642232E-02 -2.58999030852518E-03 -2.58999030852518E-03
-0.00000000000000E+00 2.58999030852518E-03 2.58999030852518E-03
Total energy (etotal) [Ha]= -1.05959661151947E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.36003E-04
Relative =-3.17155E-04
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596135320588 -1.060E+00 8.078E-11 1.593E-02 7.638E-04 7.638E-04
ETOT 2 -1.0596141905915 -6.585E-07 5.898E-13 1.533E-05 7.534E-04 1.037E-05
ETOT 3 -1.0596141938539 -3.262E-09 1.770E-11 1.341E-07 2.872E-05 1.835E-05
ETOT 4 -1.0596141938913 -3.734E-11 1.460E-13 2.559E-10 1.896E-06 2.025E-05
ETOT 5 -1.0596141938914 -7.350E-14 5.591E-16 7.295E-13 2.691E-09 2.024E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.691E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01033570E-03 sigma(3 2)= -1.86716863E-05
sigma(2 2)= -5.82009817E-03 sigma(3 1)= -1.59682312E-05
sigma(3 3)= -5.82009817E-03 sigma(2 1)= -1.59682312E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -7.350E-14, res2: 7.295E-13, residm: 5.591E-16, diffor: 2.691E-09, }
etotal : -1.05961419E+00
entropy : 0.00000000E+00
fermie : 2.55227142E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01033570E-03, -1.59682312E-05, -1.59682312E-05, ]
- [ -1.59682312E-05, -5.82009817E-03, -1.86716863E-05, ]
- [ -1.59682312E-05, -1.86716863E-05, -5.82009817E-03, ]
pressure_GPa: 1.6329E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 1.2455E-01, 1.2455E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.40274211E-03, 2.02448227E-05, 2.02448227E-05, ]
- [ 0.00000000E+00, -2.02448227E-05, -2.02448227E-05, ]
force_length_stats: {min: 2.86305029E-05, max: 4.40283520E-03, mean: 2.21573285E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48132409
2 2.00000 2.56120775
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 3.73657178207796E-01 3.73657178207796E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 1.24552392735932E-01 1.24552392735932E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02448E-05 1.65298E-05 (free atoms)
-4.40274211166988E-03 2.02448227395436E-05 2.02448227395436E-05
0.00000000000000E+00 -2.02448227395436E-05 -2.02448227395436E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.32082263350096E-02 -6.07344682186307E-05 -6.07344682186307E-05
-0.00000000000000E+00 6.07344682186307E-05 6.07344682186307E-05
Total energy (etotal) [Ha]= -1.05961419389136E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.75824E-05
Relative =-1.65933E-05
--- Iteration: ( 6/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596142036408 -1.060E+00 5.304E-14 1.046E-05 1.914E-05 1.914E-05
ETOT 2 -1.0596142041050 -4.642E-10 3.728E-16 1.066E-08 1.840E-05 7.446E-07
ETOT 3 -1.0596142041073 -2.270E-12 1.129E-14 9.785E-11 7.177E-07 2.692E-08
ETOT 4 -1.0596142041073 -2.309E-14 1.681E-16 1.705E-13 4.739E-08 2.047E-08
At SCF step 4, forces are converged :
for the second time, max diff in force= 4.739E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05
sigma(2 2)= -5.81989773E-03 sigma(3 1)= -1.55909013E-05
sigma(3 3)= -5.81989773E-03 sigma(2 1)= -1.55909013E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 4, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.309E-14, res2: 1.705E-13, residm: 1.681E-16, diffor: 4.739E-08, }
etotal : -1.05961420E+00
entropy : 0.00000000E+00
fermie : 2.55156919E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01362212E-03, -1.55909013E-05, -1.55909013E-05, ]
- [ -1.55909013E-05, -5.81989773E-03, -1.88871269E-05, ]
- [ -1.55909013E-05, -1.88871269E-05, -5.81989773E-03, ]
pressure_GPa: 1.6332E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 1.2438E-01, 1.2438E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.37631524E-03, 2.04689937E-08, 2.04689937E-08, ]
- [ 0.00000000E+00, -2.04689937E-08, -2.04689937E-08, ]
force_length_stats: {min: 2.89475285E-08, max: 4.37631524E-03, mean: 2.18817209E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48138552
2 2.00000 2.56120148
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 3.73152769772649E-01 3.73152769772649E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 1.24384256590883E-01 1.24384256590883E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.04690E-08 1.67129E-08 (free atoms)
-4.37631523852402E-03 2.04689936691041E-08 2.04689936691041E-08
0.00000000000000E+00 -2.04689936691041E-08 -2.04689936691041E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.31289457155721E-02 -6.14069810073122E-08 -6.14069810073122E-08
-0.00000000000000E+00 6.14069810073122E-08 6.14069810073122E-08
Total energy (etotal) [Ha]= -1.05961420410733E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02160E-08
Relative =-9.64122E-09
At Broyd/MD step 6, gradients are converged :
max grad (force/stress) = 2.0469E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.345E-18; max= 16.813E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.548872600000 0.124384256591 0.124384256591
rms dE/dt= 5.3599E-03; max dE/dt= 1.3129E-02; dE/dt below (all hartree)
1 0.013128945716 -0.000000061407 -0.000000061407
2 -0.000000000000 0.000000061407 0.000000061407
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87135261101861 0.19746394108592 0.19746394108592
cartesian forces (hartree/bohr) at end:
1 -0.00218815761926 0.00000002046899 0.00000002046899
2 0.00218815761926 -0.00000002046899 -0.00000002046899
frms,max,avg= 1.2633334E-03 2.1881576E-03 -2.188E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.11251957937224 0.00000105255789 0.00000105255789
2 0.11251957937224 -0.00000105255789 -0.00000105255789
frms,max,avg= 6.4963209E-02 1.1251958E-01 -1.125E-01 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45177
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 4, itime: 6, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.37723375971999E+00
hartree : 1.00184656063798E-01
xc : -7.90141298376294E-01
Ewald energy : -1.01730630043191E+00
psp_core : 6.22030071870939E-03
local_psp : -7.35805321801626E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05961420410733E+00
total_energy_eV : -2.88335688514729E+01
band_energy : -1.91096877348615E-01
...
rms coord change= 7.5779E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.131252743409 -0.131252743409
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362212E-03 sigma(3 2)= -1.88871269E-05
sigma(2 2)= -5.81989773E-03 sigma(3 1)= -1.55909013E-05
sigma(3 3)= -5.81989773E-03 sigma(2 1)= -1.55909013E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa]
- sigma(1 1)= -1.47505831E+02 sigma(3 2)= -5.55678364E-01
- sigma(2 2)= -1.71227274E+02 sigma(3 1)= -4.58700075E-01
- sigma(3 3)= -1.71227274E+02 sigma(2 1)= -4.58700075E-01
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0567674730061 -1.057E+00 1.007E-06 1.044E+00 1.862E-02 1.862E-02
ETOT 2 -1.0576516439262 -8.842E-04 7.854E-10 5.035E-03 1.205E-03 1.741E-02
ETOT 3 -1.0576533420181 -1.698E-06 8.315E-09 3.991E-05 2.098E-05 1.739E-02
ETOT 4 -1.0576533531458 -1.113E-08 7.530E-11 1.021E-08 7.245E-06 1.738E-02
ETOT 5 -1.0576533531484 -2.534E-12 8.950E-15 2.659E-12 6.031E-07 1.738E-02
ETOT 6 -1.0576533531484 -3.775E-15 1.154E-17 1.552E-15 6.162E-09 1.738E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.162E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.52252090E-03 sigma(3 2)= 3.37475723E-04
sigma(2 2)= -5.33044383E-03 sigma(3 1)= -4.04072157E-04
sigma(3 3)= -5.33044383E-03 sigma(2 1)= -4.04072157E-04
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.775E-15, res2: 1.552E-15, residm: 1.154E-17, diffor: 6.162E-09, }
etotal : -1.05765335E+00
entropy : 0.00000000E+00
fermie : 2.97445024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.52252090E-03, -4.04072157E-04, -4.04072157E-04, ]
- [ -4.04072157E-04, -5.33044383E-03, 3.37475723E-04, ]
- [ -4.04072157E-04, 3.37475723E-04, -5.33044383E-03, ]
pressure_GPa: 1.4890E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.15075654E-02, 1.73840832E-02, 1.73840832E-02, ]
- [ 0.00000000E+00, -1.73840832E-02, -1.73840832E-02, ]
force_length_stats: {min: 2.45848062E-02, max: 3.26647832E-02, mean: 2.86247947E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39851075
2 2.00000 2.42359944
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73841E-02 1.41940E-02 (free atoms)
-2.15075653929351E-02 1.73840831537392E-02 1.73840831537392E-02
0.00000000000000E+00 -1.73840831537392E-02 -1.73840831537392E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.45226961788054E-02 -5.21522494612177E-02 -5.21522494612177E-02
-0.00000000000000E+00 5.21522494612177E-02 5.21522494612177E-02
Total energy (etotal) [Ha]= -1.05765335314837E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0582365181598 -1.058E+00 1.654E-10 1.250E-02 1.547E-02 1.547E-02
ETOT 2 -1.0582372220263 -7.039E-07 2.843E-13 9.204E-06 6.892E-04 1.616E-02
ETOT 3 -1.0582372246795 -2.653E-09 2.582E-11 7.022E-08 2.211E-05 1.618E-02
ETOT 4 -1.0582372247081 -2.860E-11 3.007E-13 3.933E-10 1.285E-06 1.618E-02
ETOT 5 -1.0582372247084 -2.358E-13 1.614E-15 2.085E-12 3.749E-08 1.618E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 3.749E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.56839244E-03 sigma(3 2)= 3.07043249E-04
sigma(2 2)= -5.37934786E-03 sigma(3 1)= -3.78696488E-04
sigma(3 3)= -5.37934786E-03 sigma(2 1)= -3.78696488E-04
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.358E-13, res2: 2.085E-12, residm: 1.614E-15, diffor: 3.749E-08, }
etotal : -1.05823722E+00
entropy : 0.00000000E+00
fermie : 2.93969821E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.56839244E-03, -3.78696488E-04, -3.78696488E-04, ]
- [ -3.78696488E-04, -5.37934786E-03, 3.07043249E-04, ]
- [ -3.78696488E-04, 3.07043249E-04, -5.37934786E-03, ]
pressure_GPa: 1.5031E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 2.4984E-01, 2.4984E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.07144702E-02, 1.61822764E-02, 1.61822764E-02, ]
- [ 0.00000000E+00, -1.61822764E-02, -1.61822764E-02, ]
force_length_stats: {min: 2.28851948E-02, max: 3.08678055E-02, mean: 2.68765001E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40151281
2 2.00000 2.42768175
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 7.49526916846261E-01 7.49526916846261E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 2.49842305615420E-01 2.49842305615420E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61823E-02 1.32128E-02 (free atoms)
-2.07144702448725E-02 1.61822764025388E-02 1.61822764025388E-02
0.00000000000000E+00 -1.61822764025388E-02 -1.61822764025388E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.21434107346176E-02 -4.85468292076163E-02 -4.85468292076163E-02
-0.00000000000000E+00 4.85468292076163E-02 4.85468292076163E-02
Total energy (etotal) [Ha]= -1.05823722470837E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.83872E-04
Relative =-5.51892E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0609912146132 -1.061E+00 2.425E-08 7.109E-01 3.575E-03 3.575E-03
ETOT 2 -1.0610172753193 -2.606E-05 4.655E-11 7.351E-04 4.361E-03 7.865E-04
ETOT 3 -1.0610174105999 -1.353E-07 1.080E-09 5.182E-06 1.770E-04 9.635E-04
ETOT 4 -1.0610174118228 -1.223E-09 3.186E-12 1.526E-08 1.104E-05 9.745E-04
ETOT 5 -1.0610174118283 -5.548E-12 4.823E-14 3.531E-11 1.678E-07 9.747E-04
ETOT 6 -1.0610174118283 -1.577E-14 1.092E-16 1.558E-13 1.287E-08 9.747E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.287E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.38796800E-03 sigma(3 2)= -3.30718186E-05
sigma(2 2)= -5.74526487E-03 sigma(3 1)= 1.56377159E-05
sigma(3 3)= -5.74526487E-03 sigma(2 1)= 1.56377159E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.577E-14, res2: 1.558E-13, residm: 1.092E-16, diffor: 1.287E-08, }
etotal : -1.06101741E+00
entropy : 0.00000000E+00
fermie : 2.61554192E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.38796800E-03, 1.56377159E-05, 1.56377159E-05, ]
- [ 1.56377159E-05, -5.74526487E-03, -3.30718186E-05, ]
- [ 1.56377159E-05, -3.30718186E-05, -5.74526487E-03, ]
pressure_GPa: 1.6553E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 1.9983E-01, 1.9983E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.87540167E-03, 9.74696686E-04, 9.74696686E-04, ]
- [ 0.00000000E+00, -9.74696686E-04, -9.74696686E-04, ]
force_length_stats: {min: 1.37842927E-03, max: 5.06651840E-03, mean: 3.22247384E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42192951
2 2.00000 2.46449512
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 5.99494872720010E-01 5.99494872720010E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 1.99831624240003E-01 1.99831624240003E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.74697E-04 7.95837E-04 (free atoms)
-4.87540167416457E-03 9.74696685869506E-04 9.74696685869506E-04
0.00000000000000E+00 -9.74696685869506E-04 -9.74696685869506E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.46262050224937E-02 -2.92409005760852E-03 -2.92409005760852E-03
-0.00000000000000E+00 2.92409005760852E-03 2.92409005760852E-03
Total energy (etotal) [Ha]= -1.06101741182833E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.78019E-03
Relative =-2.62374E-03
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0610247164442 -1.061E+00 5.712E-11 2.304E-03 2.474E-04 2.474E-04
ETOT 2 -1.0610248633967 -1.470E-07 2.397E-13 1.835E-06 2.663E-04 1.895E-05
ETOT 3 -1.0610248637786 -3.819E-10 3.036E-12 1.653E-08 9.755E-06 2.871E-05
ETOT 4 -1.0610248637836 -4.987E-12 3.570E-14 4.597E-11 5.854E-07 2.929E-05
ETOT 5 -1.0610248637836 -1.599E-14 1.275E-16 2.316E-13 4.399E-09 2.930E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.399E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45232511E-03 sigma(3 2)= -5.12256347E-05
sigma(2 2)= -5.75929329E-03 sigma(3 1)= 4.29206083E-05
sigma(3 3)= -5.75929329E-03 sigma(2 1)= 4.29206083E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.599E-14, res2: 2.316E-13, residm: 1.275E-16, diffor: 4.399E-09, }
etotal : -1.06102486E+00
entropy : 0.00000000E+00
fermie : 2.59883557E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45232511E-03, 4.29206083E-05, 4.29206083E-05, ]
- [ 4.29206083E-05, -5.75929329E-03, -5.12256347E-05, ]
- [ 4.29206083E-05, -5.12256347E-05, -5.75929329E-03, ]
pressure_GPa: 1.6643E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 1.9736E-01, 1.9736E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.56351362E-03, 2.92979277E-05, 2.92979277E-05, ]
- [ 0.00000000E+00, -2.92979277E-05, -2.92979277E-05, ]
force_length_stats: {min: 4.14335267E-05, max: 3.56375449E-03, mean: 1.80259401E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42269033
2 2.00000 2.48197412
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 5.92089719980506E-01 5.92089719980506E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 1.97363239993502E-01 1.97363239993502E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.92979E-05 2.39217E-05 (free atoms)
-3.56351362325801E-03 2.92979277205336E-05 2.92979277205336E-05
0.00000000000000E+00 -2.92979277205336E-05 -2.92979277205336E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.06905408697740E-02 -8.78937831616008E-05 -8.78937831616008E-05
-0.00000000000000E+00 8.78937831616008E-05 8.78937831616008E-05
Total energy (etotal) [Ha]= -1.06102486378358E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.45196E-06
Relative =-7.02338E-06
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0610248703109 -1.061E+00 5.438E-14 2.268E-06 8.474E-06 8.474E-06
ETOT 2 -1.0610248704561 -1.452E-10 2.335E-16 1.806E-09 8.154E-06 3.194E-07
ETOT 3 -1.0610248704565 -3.757E-13 2.993E-15 1.650E-11 3.020E-07 1.744E-08
ETOT 4 -1.0610248704565 6.661E-16 3.606E-17 4.448E-14 1.818E-08 7.364E-10
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.818E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05
sigma(2 2)= -5.75971653E-03 sigma(3 1)= 4.37697348E-05
sigma(3 3)= -5.75971653E-03 sigma(2 1)= 4.37697348E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 5, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 6.661E-16, res2: 4.448E-14, residm: 3.606E-17, diffor: 1.818E-08, }
etotal : -1.06102487E+00
entropy : 0.00000000E+00
fermie : 2.59832133E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45434514E-03, 4.37697348E-05, 4.37697348E-05, ]
- [ 4.37697348E-05, -5.75971653E-03, -5.17824930E-05, ]
- [ 4.37697348E-05, -5.17824930E-05, -5.75971653E-03, ]
pressure_GPa: 1.6646E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 1.9729E-01, 1.9729E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.52223357E-03, 7.36445321E-10, 7.36445321E-10, ]
- [ 0.00000000E+00, -7.36445321E-10, -7.36445321E-10, ]
force_length_stats: {min: 1.04149096E-09, max: 3.52223357E-03, mean: 1.76111731E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42271339
2 2.00000 2.48042802
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 5.91861968874537E-01 5.91861968874537E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 1.97287322958179E-01 1.97287322958179E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.36445E-10 6.01305E-10 (free atoms)
-3.52223357429374E-03 7.36445321187848E-10 7.36445321187848E-10
0.00000000000000E+00 -7.36445321187848E-10 -7.36445321187848E-10
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.05667007228812E-02 -2.20933596356355E-09 -2.20933596356355E-09
-0.00000000000000E+00 2.20933596356355E-09 2.20933596356355E-09
Total energy (etotal) [Ha]= -1.06102487045648E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.67290E-09
Relative =-6.28911E-09
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 7.3645E-10 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.250E-18; max= 36.055E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.646617800000 0.197287322958 0.197287322958
rms dE/dt= 4.3138E-03; max dE/dt= 1.0567E-02; dE/dt below (all hartree)
1 0.010566700723 -0.000000002209 -0.000000002209
2 -0.000000000000 0.000000002209 0.000000002209
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.02652620728582 0.31319986455961 0.31319986455961
cartesian forces (hartree/bohr) at end:
1 -0.00176111678715 0.00000000073645 0.00000000073645
2 0.00176111678715 -0.00000000073645 -0.00000000073645
frms,max,avg= 1.0167813E-03 1.7611168E-03 -1.761E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.09056025871755 0.00000003786954 0.00000003786954
2 0.09056025871755 -0.00000003786954 -0.00000003786954
frms,max,avg= 5.2284990E-02 9.0560259E-02 -9.056E-02 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44711
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 5, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39218895652647E+00
hartree : 1.03881589390344E-01
xc : -7.92658074318067E-01
Ewald energy : -1.02446847538908E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46189167384864E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06102487045648E+00
total_energy_eV : -2.88719550349981E+01
band_energy : -1.82464518413900E-01
...
rms coord change= 3.3688E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.058349677042 -0.058349677042
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434514E-03 sigma(3 2)= -5.17824930E-05
sigma(2 2)= -5.75971653E-03 sigma(3 1)= 4.37697348E-05
sigma(3 3)= -5.75971653E-03 sigma(2 1)= 4.37697348E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa]
- sigma(1 1)= -1.60472347E+02 sigma(3 2)= -1.52349329E+00
- sigma(2 2)= -1.69456682E+02 sigma(3 1)= 1.28774984E+00
- sigma(3 3)= -1.69456682E+02 sigma(2 1)= 1.28774984E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, timimage: 1, image: 6, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03
ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04
ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05
ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06
ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06
ETOT 6 -1.0614840094725 1.998E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
--- !ResultsGS
iteration_state: {dtset: 4, timimage: 1, image: 6, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.998E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ]
- [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ]
- [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ]
- [ 0.00000000E+00, -2.36279836E-06, -2.36279836E-06, ]
force_length_stats: {min: 3.34150148E-06, max: 4.09248544E-06, mean: 3.71699346E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.23308900000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.44363000000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms)
-2.36279598751078E-06 2.36279835828034E-06 2.36279835828034E-06
0.00000000000000E+00 -2.36279835828034E-06 -2.36279835828034E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.08838796253235E-06 -7.08839507484103E-06 -7.08839507484103E-06
-0.00000000000000E+00 7.08839507484103E-06 7.08839507484103E-06
Total energy (etotal) [Ha]= -1.06148400947252E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.744363000000 0.255637000000 0.255637000000
rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 0.000007088388 -0.000007088395 -0.000007088395
2 -0.000000000000 0.000007088395 0.000007088395
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.18169980355303 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.00000118139799 0.00000236279836 0.00000236279836
2 0.00000118139799 -0.00000236279836 -0.00000236279836
frms,max,avg= 2.0462432E-06 2.3627984E-06 -1.181E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00006074992229 0.00012149996649 0.00012149996649
2 0.00006074992229 -0.00012149996649 -0.00012149996649
frms,max,avg= 1.0522205E-04 1.2149997E-04 -6.075E-05 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44565
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, timimage: 1, image: 6, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327659640E+00
hartree : 1.05641568135704E-01
xc : -7.93850350853778E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198349960E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947252E+00
total_energy_eV : -2.88844488430087E+01
band_energy : -1.80523037240384E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00
- sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 20, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
find_getdtset : getxred/=0, take data from output of dataset with index 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
================================================================================
IMAGE COPY FOR 1 TIME STEP
================================================================================
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 1/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597986410181 -1.060E+00 8.238E-07 1.855E+00 4.103E-03 4.103E-03
ETOT 2 -1.0614822690807 -1.684E-03 4.427E-10 7.343E-03 3.988E-03 1.145E-04
ETOT 3 -1.0614839800090 -1.711E-06 3.218E-09 1.030E-04 8.429E-05 3.022E-05
ETOT 4 -1.0614840094681 -2.946E-08 1.402E-10 2.040E-08 2.719E-05 3.035E-06
ETOT 5 -1.0614840094725 -4.391E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06
ETOT 6 -1.0614840094725 -2.442E-15 7.939E-18 6.132E-15 6.945E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.945E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.442E-15, res2: 6.132E-15, residm: 7.939E-18, diffor: 6.945E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, -9.98371228E-05, -9.98371228E-05, ]
- [ -9.98371228E-05, -5.68214884E-03, -9.98371227E-05, ]
- [ -9.98371228E-05, -9.98371227E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.5564E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.36279750E-06, 2.36279995E-06, 2.36279995E-06, ]
- [ 0.00000000E+00, -2.36279995E-06, -2.36279995E-06, ]
force_length_stats: {min: 3.34150373E-06, max: 4.09248814E-06, mean: 3.71699593E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.66911000000000E-01 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.55637000000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms)
2.36279749583417E-06 2.36279994550986E-06 2.36279994550986E-06
0.00000000000000E+00 -2.36279994550986E-06 -2.36279994550986E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.08839248750252E-06 -7.08839983652959E-06 -7.08839983652959E-06
-0.00000000000000E+00 7.08839983652959E-06 7.08839983652959E-06
Total energy (etotal) [Ha]= -1.06148400947253E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.520E-19; max= 79.386E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.255637000000 0.255637000000 0.255637000000
rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 -0.000007088392 -0.000007088400 -0.000007088400
2 -0.000000000000 0.000007088400 0.000007088400
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.40583182221697 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.00000118139875 0.00000236279995 0.00000236279995
2 -0.00000118139875 -0.00000236279995 -0.00000236279995
frms,max,avg= 2.0462445E-06 2.3627999E-06 1.181E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00006074996107 0.00012150004811 0.00012150004811
2 -0.00006074996107 -0.00012150004811 -0.00012150004811
frms,max,avg= 1.0522212E-04 1.2150005E-04 6.075E-05 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44462
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 1, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327661040E+00
hartree : 1.05641568140405E-01
xc : -7.93850350856755E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198365695E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947253E+00
total_energy_eV : -2.88844488430088E+01
band_energy : -1.80523037287060E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371227E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= -9.98371228E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= -9.98371228E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174563E+02 sigma(3 1)= -2.93730907E+00
- sigma(3 3)= -1.67174563E+02 sigma(2 1)= -2.93730907E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 2/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596919676410 -1.060E+00 6.016E-07 1.856E+00 1.847E-03 1.847E-03
ETOT 2 -1.0613718973641 -1.680E-03 1.200E-09 7.538E-03 3.246E-03 1.399E-03
ETOT 3 -1.0613736771596 -1.780E-06 3.674E-09 1.052E-04 4.682E-05 1.446E-03
ETOT 4 -1.0613737074186 -3.026E-08 1.405E-10 2.089E-08 2.130E-05 1.468E-03
ETOT 5 -1.0613737074230 -4.491E-12 1.593E-14 6.369E-12 6.855E-07 1.468E-03
ETOT 6 -1.0613737074230 -4.441E-15 9.928E-18 5.912E-15 9.638E-09 1.468E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.638E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.65134235E-03 sigma(3 2)= -1.08268669E-04
sigma(2 2)= -5.74566617E-03 sigma(3 1)= -1.25565695E-04
sigma(3 3)= -5.74566617E-03 sigma(2 1)= -1.25565695E-04
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.441E-15, res2: 5.912E-15, residm: 9.928E-18, diffor: 9.638E-09, }
etotal : -1.06137371E+00
entropy : 0.00000000E+00
fermie : 2.58528176E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.65134235E-03, -1.25565695E-04, -1.25565695E-04, ]
- [ -1.25565695E-04, -5.74566617E-03, -1.08268669E-04, ]
- [ -1.25565695E-04, -1.08268669E-04, -5.74566617E-03, ]
pressure_GPa: 1.6812E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.0451E-01, 2.2646E-01, 2.2646E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.13379332E-04, -1.46824189E-03, -1.46824189E-03, ]
- [ 0.00000000E+00, 1.46824189E-03, 1.46824189E-03, ]
force_length_stats: {min: 2.07640759E-03, max: 2.09992264E-03, mean: 2.08816511E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40495875
2 2.00000 2.45186903
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
9.13528800000000E-01 6.79386484437136E-01 6.79386484437136E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.04509600000000E-01 2.26462161479045E-01 2.26462161479045E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46824E-03 1.19881E-03 (free atoms)
-3.13379332247490E-04 -1.46824188648597E-03 -1.46824188648597E-03
0.00000000000000E+00 1.46824188648597E-03 1.46824188648597E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.40137996742471E-04 4.40472565945790E-03 4.40472565945790E-03
-0.00000000000000E+00 -4.40472565945790E-03 -4.40472565945790E-03
Total energy (etotal) [Ha]= -1.06137370742305E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613776157952 -1.061E+00 1.900E-12 8.943E-05 1.145E-03 1.145E-03
ETOT 2 -1.0613776183913 -2.596E-09 7.653E-16 8.439E-08 4.874E-05 1.194E-03
ETOT 3 -1.0613776184072 -1.594E-11 8.889E-14 1.006E-09 1.542E-06 1.196E-03
ETOT 4 -1.0613776184075 -2.800E-13 1.703E-15 1.796E-12 9.939E-08 1.196E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 9.939E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.63951650E-03 sigma(3 2)= -1.02303765E-04
sigma(2 2)= -5.74010991E-03 sigma(3 1)= -1.17891085E-04
sigma(3 3)= -5.74010991E-03 sigma(2 1)= -1.17891085E-04
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.800E-13, res2: 1.796E-12, residm: 1.703E-15, diffor: 9.939E-08, }
etotal : -1.06137762E+00
entropy : 0.00000000E+00
fermie : 2.58910544E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.63951650E-03, -1.17891085E-04, -1.17891085E-04, ]
- [ -1.17891085E-04, -5.74010991E-03, -1.02303765E-04, ]
- [ -1.17891085E-04, -1.02303765E-04, -5.74010991E-03, ]
pressure_GPa: 1.6789E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.0451E-01, 2.2695E-01, 2.2695E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.91639638E-05, -1.19574499E-03, -1.19574499E-03, ]
- [ 0.00000000E+00, 1.19574499E-03, 1.19574499E-03, ]
force_length_stats: {min: 1.69103878E-03, max: 1.69114737E-03, mean: 1.69109308E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40487664
2 2.00000 2.45027854
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
9.13528800000000E-01 6.80854726323622E-01 6.80854726323622E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.04509600000000E-01 2.26951575441207E-01 2.26951575441207E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.19574E-03 9.76322E-04 (free atoms)
1.91639637784312E-05 -1.19574499103615E-03 -1.19574499103615E-03
0.00000000000000E+00 1.19574499103615E-03 1.19574499103615E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.74918913352936E-05 3.58723497310845E-03 3.58723497310845E-03
-0.00000000000000E+00 -3.58723497310845E-03 -3.58723497310845E-03
Total energy (etotal) [Ha]= -1.06137761840748E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.91098E-06
Relative =-3.68483E-06
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613853637651 -1.061E+00 3.835E-11 1.729E-03 2.278E-04 2.278E-04
ETOT 2 -1.0613854132202 -4.946E-08 1.488E-14 1.628E-06 2.205E-04 7.240E-06
ETOT 3 -1.0613854135295 -3.093E-10 1.776E-12 1.924E-08 6.937E-06 3.031E-07
ETOT 4 -1.0613854135348 -5.370E-12 3.312E-14 3.499E-11 4.409E-07 1.378E-07
ETOT 5 -1.0613854135348 -9.326E-15 6.775E-17 1.067E-13 4.289E-10 1.374E-07
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.289E-10 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.58827738E-03 sigma(3 2)= -7.59196912E-05
sigma(2 2)= -5.71525164E-03 sigma(3 1)= -8.43280205E-05
sigma(3 3)= -5.71525164E-03 sigma(2 1)= -8.43280205E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -9.326E-15, res2: 1.067E-13, residm: 6.775E-17, diffor: 4.289E-10, }
etotal : -1.06138541E+00
entropy : 0.00000000E+00
fermie : 2.60610245E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.58827738E-03, -8.43280205E-05, -8.43280205E-05, ]
- [ -8.43280205E-05, -5.71525164E-03, -7.59196912E-05, ]
- [ -8.43280205E-05, -7.59196912E-05, -5.71525164E-03, ]
pressure_GPa: 1.6690E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.0451E-01, 2.2913E-01, 2.2913E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.46068502E-03, -1.37388408E-07, -1.37388408E-07, ]
- [ 0.00000000E+00, 1.37388408E-07, 1.37388408E-07, ]
force_length_stats: {min: 1.94296550E-07, max: 1.46068503E-03, mean: 7.30439663E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40449923
2 2.00000 2.45432163
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
9.13528800000000E-01 6.87402266704122E-01 6.87402266704122E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.04509600000000E-01 2.29134088901374E-01 2.29134088901374E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37388E-07 1.12177E-07 (free atoms)
1.46068501717903E-03 -1.37388408019937E-07 -1.37388408019937E-07
0.00000000000000E+00 1.37388408019937E-07 1.37388408019937E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.38205505153709E-03 4.12165224059811E-07 4.12165224059811E-07
-0.00000000000000E+00 -4.12165224059811E-07 -4.12165224059811E-07
Total energy (etotal) [Ha]= -1.06138541353484E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.79513E-06
Relative =-7.34432E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.3739E-07 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.168E-18; max= 67.748E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.304509600000 0.229134088901 0.229134088901
rms dE/dt= 1.7890E-03; max dE/dt= 4.1217E-07; dE/dt below (all hartree)
1 -0.004382055052 0.000000412165 0.000000412165
2 -0.000000000000 -0.000000412165 -0.000000412165
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.48341862035057 0.36375761267293 0.36375761267293
cartesian forces (hartree/bohr) at end:
1 0.00073034250859 -0.00000013738841 -0.00000013738841
2 -0.00073034250859 0.00000013738841 0.00000013738841
frms,max,avg= 4.2166346E-04 7.3034251E-04 7.303E-04 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.03755571862866 -0.00000706479540 -0.00000706479540
2 -0.03755571862866 0.00000706479540 0.00000706479540
frms,max,avg= 2.1682805E-02 3.7555719E-02 3.756E-02 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26061 Average Vxc (hartree)= -0.44958
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44492
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 2, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39676203870352E+00
hartree : 1.05063271687053E-01
xc : -7.93469397239345E-01
Ewald energy : -1.02571963675764E+00
psp_core : 6.22030071870939E-03
local_psp : -7.50241990647148E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06138541353484E+00
total_energy_eV : -2.88817659111015E+01
band_energy : -1.80654769637241E-01
...
rms coord change= 1.5426E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.002671927422 0.002671927422
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.58827738E-03 sigma(3 2)= -7.59196912E-05
sigma(2 2)= -5.71525164E-03 sigma(3 1)= -8.43280205E-05
sigma(3 3)= -5.71525164E-03 sigma(2 1)= -8.43280205E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6690E+02 GPa]
- sigma(1 1)= -1.64412769E+02 sigma(3 2)= -2.23363405E+00
- sigma(2 2)= -1.68148480E+02 sigma(3 1)= -2.48101560E+00
- sigma(3 3)= -1.68148480E+02 sigma(2 1)= -2.48101560E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 3/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595280191015 -1.060E+00 1.147E-06 1.690E+00 2.129E-03 2.129E-03
ETOT 2 -1.0610228104622 -1.495E-03 1.147E-09 7.716E-03 2.110E-03 1.876E-05
ETOT 3 -1.0610248425933 -2.032E-06 9.290E-09 9.586E-05 5.334E-06 1.342E-05
ETOT 4 -1.0610248704510 -2.786E-08 1.274E-10 2.237E-08 1.267E-05 7.502E-07
ETOT 5 -1.0610248704565 -5.531E-12 1.732E-14 5.294E-12 7.394E-07 1.077E-08
ETOT 6 -1.0610248704565 -4.885E-15 8.491E-18 3.754E-15 9.698E-09 1.074E-09
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.698E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434518E-03 sigma(3 2)= -5.17824700E-05
sigma(2 2)= -5.75971651E-03 sigma(3 1)= -4.37697137E-05
sigma(3 3)= -5.75971651E-03 sigma(2 1)= -4.37697137E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -4.885E-15, res2: 3.754E-15, residm: 8.491E-18, diffor: 9.698E-09, }
etotal : -1.06102487E+00
entropy : 0.00000000E+00
fermie : 2.59832132E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45434518E-03, -4.37697137E-05, -4.37697137E-05, ]
- [ -4.37697137E-05, -5.75971651E-03, -5.17824700E-05, ]
- [ -4.37697137E-05, -5.17824700E-05, -5.75971651E-03, ]
pressure_GPa: 1.6646E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5338E-01, 1.9729E-01, 1.9729E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.52223325E-03, 1.07354809E-09, 1.07354809E-09, ]
- [ 0.00000000E+00, -1.07354809E-09, -1.07354809E-09, ]
force_length_stats: {min: 1.51822627E-09, max: 3.52223325E-03, mean: 1.76111738E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42271339
2 2.00000 2.48042802
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.06014660000000E+00 5.91861968874273E-01 5.91861968874273E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53382200000000E-01 1.97287322958091E-01 1.97287322958091E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.07355E-09 8.76548E-10 (free atoms)
3.52223324915391E-03 1.07354809215915E-09 1.07354809215915E-09
0.00000000000000E+00 -1.07354809215915E-09 -1.07354809215915E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.05666997474617E-02 -3.22064427647746E-09 -3.22064427647746E-09
-0.00000000000000E+00 3.22064427647746E-09 3.22064427647746E-09
Total energy (etotal) [Ha]= -1.06102487045649E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 1.0735E-09 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.310E-19; max= 84.908E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.353382200000 0.197287322958 0.197287322958
rms dE/dt= 4.3138E-03; max dE/dt= 3.2206E-09; dE/dt below (all hartree)
1 -0.010566699747 -0.000000003221 -0.000000003221
2 -0.000000000000 0.000000003221 0.000000003221
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.56100541848418 0.31319986455947 0.31319986455947
cartesian forces (hartree/bohr) at end:
1 0.00176111662458 0.00000000107355 0.00000000107355
2 -0.00176111662458 -0.00000000107355 -0.00000000107355
frms,max,avg= 1.0167812E-03 1.7611166E-03 1.761E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.09056025035787 0.00000005520406 0.00000005520406
2 -0.09056025035787 -0.00000005520406 -0.00000005520406
frms,max,avg= 5.2284985E-02 9.0560250E-02 9.056E-02 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44624
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 3, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39218895616415E+00
hartree : 1.03881589159001E-01
xc : -7.92658074181908E-01
Ewald energy : -1.02446847538897E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46189166927476E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06102487045649E+00
total_energy_eV : -2.88719550349984E+01
band_energy : -1.82464519112409E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434518E-03 sigma(3 2)= -5.17824700E-05
sigma(2 2)= -5.75971651E-03 sigma(3 1)= -4.37697137E-05
sigma(3 3)= -5.75971651E-03 sigma(2 1)= -4.37697137E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa]
- sigma(1 1)= -1.60472349E+02 sigma(3 2)= -1.52349261E+00
- sigma(2 2)= -1.69456682E+02 sigma(3 1)= -1.28774922E+00
- sigma(3 3)= -1.69456682E+02 sigma(2 1)= -1.28774922E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 4/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 4, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591458917657 -1.059E+00 2.049E-06 1.465E+00 7.672E-04 7.672E-04
ETOT 2 -1.0603632567446 -1.217E-03 1.359E-09 8.634E-03 7.837E-04 1.653E-05
ETOT 3 -1.0603660071154 -2.750E-06 1.390E-08 8.000E-05 3.425E-05 1.772E-05
ETOT 4 -1.0603660302117 -2.310E-08 2.113E-10 3.311E-08 4.830E-06 1.289E-05
ETOT 5 -1.0603660302223 -1.059E-11 1.644E-13 7.500E-12 8.140E-07 1.208E-05
ETOT 6 -1.0603660302223 -6.661E-16 1.657E-17 7.882E-15 1.007E-08 1.207E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.007E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.25537632E-03 sigma(3 2)= -3.18556649E-05
sigma(2 2)= -5.80061222E-03 sigma(3 1)= 1.76661490E-06
sigma(3 3)= -5.80061222E-03 sigma(2 1)= 1.76661490E-06
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 4, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -6.661E-16, res2: 7.882E-15, residm: 1.657E-17, diffor: 1.007E-08, }
etotal : -1.06036603E+00
entropy : 0.00000000E+00
fermie : 2.58004902E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.25537632E-03, 1.76661490E-06, 1.76661490E-06, ]
- [ 1.76661490E-06, -5.80061222E-03, -3.18556649E-05, ]
- [ 1.76661490E-06, -3.18556649E-05, -5.80061222E-03, ]
pressure_GPa: 1.6531E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0225E-01, 1.6084E-01, 1.6084E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.26814776E-03, 1.20677988E-05, 1.20677988E-05, ]
- [ 0.00000000E+00, -1.20677988E-05, -1.20677988E-05, ]
force_length_stats: {min: 1.70664448E-05, max: 5.26817540E-03, mean: 2.64262092E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45162676
2 2.00000 2.48332165
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.20676440000000E+00 4.82507369313295E-01 4.82507369313295E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.02254800000000E-01 1.60835789771098E-01 1.60835789771098E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20678E-05 9.85332E-06 (free atoms)
5.26814776009373E-03 1.20677988230579E-05 1.20677988230579E-05
0.00000000000000E+00 -1.20677988230579E-05 -1.20677988230579E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.58044432802812E-02 -3.62033964691738E-05 -3.62033964691738E-05
-0.00000000000000E+00 3.62033964691738E-05 3.62033964691738E-05
Total energy (etotal) [Ha]= -1.06036603022233E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 1.2068E-05 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.764E-19; max= 16.573E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.402254800000 0.160835789771 0.160835789771
rms dE/dt= 6.4522E-03; max dE/dt= 3.6203E-05; dE/dt below (all hartree)
1 -0.015804443280 -0.000036203396 -0.000036203396
2 -0.000000000000 0.000036203396 0.000036203396
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.63859221661779 0.25533190281731 0.25533190281731
cartesian forces (hartree/bohr) at end:
1 0.00263407388005 0.00001206779882 0.00001206779882
2 -0.00263407388005 -0.00001206779882 -0.00001206779882
frms,max,avg= 1.5208152E-03 2.6340739E-03 2.634E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.13544951351276 0.00062055111367 0.00062055111367
2 -0.13544951351276 -0.00062055111367 -0.00062055111367
frms,max,avg= 7.8203454E-02 1.3544951E-01 1.354E-01 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25800 Average Vxc (hartree)= -0.44968
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44863
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 4, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.38486134510469E+00
hartree : 1.02048043071490E-01
xc : -7.91403583805175E-01
Ewald energy : -1.02154324656578E+00
psp_core : 6.22030071870939E-03
local_psp : -7.40548888746262E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06036603022233E+00
total_energy_eV : -2.88540270804842E+01
band_energy : -1.86158004983048E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.25537632E-03 sigma(3 2)= -3.18556649E-05
sigma(2 2)= -5.80061222E-03 sigma(3 1)= 1.76661490E-06
sigma(3 3)= -5.80061222E-03 sigma(2 1)= 1.76661490E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6531E+02 GPa]
- sigma(1 1)= -1.54618483E+02 sigma(3 2)= -9.37225862E-01
- sigma(2 2)= -1.70659875E+02 sigma(3 1)= 5.19755959E-02
- sigma(3 3)= -1.70659875E+02 sigma(2 1)= 5.19755959E-02
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 5/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 5, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0587561170120 -1.059E+00 3.268E-06 1.191E+00 2.256E-04 2.256E-04
ETOT 2 -1.0596102652678 -8.541E-04 5.588E-10 1.016E-02 1.840E-04 4.161E-05
ETOT 3 -1.0596141931030 -3.928E-06 1.104E-08 4.509E-05 4.441E-05 2.793E-06
ETOT 4 -1.0596142040969 -1.099E-08 1.180E-10 4.190E-08 2.128E-06 6.644E-07
ETOT 5 -1.0596142041073 -1.039E-11 4.693E-14 1.806E-11 6.251E-07 3.930E-08
ETOT 6 -1.0596142041073 3.109E-15 3.926E-17 1.018E-14 1.909E-08 2.021E-08
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.909E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362218E-03 sigma(3 2)= -1.88870996E-05
sigma(2 2)= -5.81989768E-03 sigma(3 1)= 1.55909213E-05
sigma(3 3)= -5.81989768E-03 sigma(2 1)= 1.55909213E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 5, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 3.109E-15, res2: 1.018E-14, residm: 3.926E-17, diffor: 1.909E-08, }
etotal : -1.05961420E+00
entropy : 0.00000000E+00
fermie : 2.55156914E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01362218E-03, 1.55909213E-05, 1.55909213E-05, ]
- [ 1.55909213E-05, -5.81989768E-03, -1.88870996E-05, ]
- [ 1.55909213E-05, -1.88870996E-05, -5.81989768E-03, ]
pressure_GPa: 1.6332E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.5113E-01, 1.2438E-01, 1.2438E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.37631576E-03, 2.02081967E-08, 2.02081967E-08, ]
- [ 0.00000000E+00, -2.02081967E-08, -2.02081967E-08, ]
force_length_stats: {min: 2.85787058E-08, max: 4.37631576E-03, mean: 2.18817217E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48138552
2 2.00000 2.56120148
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.35338220000000E+00 3.73152769752318E-01 3.73152769752318E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.51127400000000E-01 1.24384256584106E-01 1.24384256584106E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02082E-08 1.64999E-08 (free atoms)
4.37631575628094E-03 2.02081966989091E-08 2.02081966989091E-08
0.00000000000000E+00 -2.02081966989091E-08 -2.02081966989091E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.31289472688428E-02 -6.06245900967273E-08 -6.06245900967273E-08
-0.00000000000000E+00 6.06245900967273E-08 6.06245900967273E-08
Total energy (etotal) [Ha]= -1.05961420410733E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 2.0208E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.230E-18; max= 39.262E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.451127400000 0.124384256584 0.124384256584
rms dE/dt= 5.3599E-03; max dE/dt= 6.0625E-08; dE/dt below (all hartree)
1 -0.013128947269 -0.000000060625 -0.000000060625
2 -0.000000000000 0.000000060625 0.000000060625
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.71617901475139 0.19746394107516 0.19746394107516
cartesian forces (hartree/bohr) at end:
1 0.00218815787814 0.00000002020820 0.00000002020820
2 -0.00218815787814 -0.00000002020820 -0.00000002020820
frms,max,avg= 1.2633335E-03 2.1881579E-03 2.188E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.11251959268430 0.00000103914717 0.00000103914717
2 -0.11251959268430 -0.00000103914717 -0.00000103914717
frms,max,avg= 6.4963217E-02 1.1251959E-01 1.125E-01 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45151
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 5, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.37723375860870E+00
hartree : 1.00184655693104E-01
xc : -7.90141298125981E-01
Ewald energy : -1.01730630042682E+00
psp_core : 6.22030071870939E-03
local_psp : -7.35805320575052E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05961420410733E+00
total_energy_eV : -2.88335688514731E+01
band_energy : -1.91096886415368E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362218E-03 sigma(3 2)= -1.88870996E-05
sigma(2 2)= -5.81989768E-03 sigma(3 1)= 1.55909213E-05
sigma(3 3)= -5.81989768E-03 sigma(2 1)= 1.55909213E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa]
- sigma(1 1)= -1.47505832E+02 sigma(3 2)= -5.55677562E-01
- sigma(2 2)= -1.71227273E+02 sigma(3 1)= 4.58700664E-01
- sigma(3 3)= -1.71227273E+02 sigma(2 1)= 4.58700664E-01
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 6/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0585452044477 -1.059E+00 3.592E-06 9.905E-01 1.059E-03 1.059E-03
ETOT 2 -1.0591685162098 -6.233E-04 9.027E-11 1.029E-02 6.276E-04 1.687E-03
ETOT 3 -1.0591728767712 -4.361E-06 4.436E-08 2.043E-05 4.523E-05 1.732E-03
ETOT 4 -1.0591728805067 -3.736E-09 2.375E-11 7.017E-09 3.239E-06 1.729E-03
ETOT 5 -1.0591728805078 -1.106E-12 2.271E-15 3.164E-12 4.232E-07 1.728E-03
ETOT 6 -1.0591728805078 -5.551E-15 3.002E-18 4.379E-15 3.772E-09 1.728E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.772E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.59246461E-03 sigma(3 2)= 3.63174092E-06
sigma(2 2)= -5.84556877E-03 sigma(3 1)= 6.30416295E-14
sigma(3 3)= -5.84556877E-03 sigma(2 1)= 6.30416295E-14
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -5.551E-15, res2: 4.379E-15, residm: 3.002E-18, diffor: 3.772E-09, }
etotal : -1.05917288E+00
entropy : 0.00000000E+00
fermie : 2.59283553E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.59246461E-03, 6.30416295E-14, 6.30416295E-14, ]
- [ 6.30416295E-14, -5.84556877E-03, 3.63174092E-06, ]
- [ 6.30416295E-14, 3.63174092E-06, -5.84556877E-03, ]
pressure_GPa: 1.5969E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.2438E-01, 1.2438E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.06200554E-12, 1.72840293E-03, 1.72840293E-03, ]
- [ 0.00000000E+00, -1.72840293E-03, -1.72840293E-03, ]
force_length_stats: {min: 2.44433086E-03, max: 2.44433086E-03, mean: 2.44433086E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48799751
2 2.00000 2.53091405
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.50000000000000E+00 3.73152769762484E-01 3.73152769762484E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000000000E-01 1.24384256587495E-01 1.24384256587495E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.72840E-03 1.41124E-03 (free atoms)
3.06200553912291E-12 1.72840292689758E-03 1.72840292689758E-03
0.00000000000000E+00 -1.72840292689758E-03 -1.72840292689758E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.18601661736874E-12 -5.18520878069274E-03 -5.18520878069274E-03
-0.00000000000000E+00 5.18520878069274E-03 5.18520878069274E-03
Total energy (etotal) [Ha]= -1.05917288050783E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591787440618 -1.059E+00 1.224E-12 1.258E-04 1.603E-03 1.603E-03
ETOT 2 -1.0591787490209 -4.959E-09 1.685E-15 1.253E-07 6.179E-05 1.664E-03
ETOT 3 -1.0591787490489 -2.801E-11 1.147E-13 1.145E-09 2.413E-06 1.667E-03
ETOT 4 -1.0591787490493 -3.253E-13 1.636E-15 1.979E-12 1.615E-07 1.667E-03
ETOT 5 -1.0591787490493 -7.327E-15 5.684E-18 6.245E-15 6.530E-10 1.667E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 6.530E-10 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.60149508E-03 sigma(3 2)= 2.90596274E-06
sigma(2 2)= -5.84500536E-03 sigma(3 1)= 1.10170283E-14
sigma(3 3)= -5.84500536E-03 sigma(2 1)= 1.10170283E-14
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -7.327E-15, res2: 6.245E-15, residm: 5.684E-18, diffor: 6.530E-10, }
etotal : -1.05917875E+00
entropy : 0.00000000E+00
fermie : 2.59064301E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.60149508E-03, 1.10170283E-14, 1.10170283E-14, ]
- [ 1.10170283E-14, -5.84500536E-03, 2.90596274E-06, ]
- [ 1.10170283E-14, 2.90596274E-06, -5.84500536E-03, ]
pressure_GPa: 1.5977E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.2381E-01, 1.2381E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.46970083E-15, 1.66702358E-03, 1.66702358E-03, ]
- [ 0.00000000E+00, -1.66702358E-03, -1.66702358E-03, ]
force_length_stats: {min: 2.35752736E-03, max: 2.35752736E-03, mean: 2.35752736E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48823002
2 2.00000 2.53090464
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.50000000000000E+00 3.71424366835586E-01 3.71424366835586E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000000000E-01 1.23808122278529E-01 1.23808122278529E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66702E-03 1.36112E-03 (free atoms)
8.46970083305752E-15 1.66702358349496E-03 1.66702358349496E-03
0.00000000000000E+00 -1.66702358349496E-03 -1.66702358349496E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.54091024991726E-14 -5.00107075048487E-03 -5.00107075048487E-03
-0.00000000000000E+00 5.00107075048487E-03 5.00107075048487E-03
Total energy (etotal) [Ha]= -1.05917874904926E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.86854E-06
Relative =-5.54067E-06
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0592602658450 -1.059E+00 9.794E-10 9.187E-02 1.842E-03 1.842E-03
ETOT 2 -1.0592635771261 -3.311E-06 3.027E-12 9.421E-05 1.787E-03 5.527E-05
ETOT 3 -1.0592635972687 -2.014E-08 7.985E-11 7.877E-07 7.335E-05 1.808E-05
ETOT 4 -1.0592635974817 -2.129E-10 8.053E-13 1.507E-09 4.939E-06 2.302E-05
ETOT 5 -1.0592635974821 -4.403E-13 2.156E-15 2.952E-12 3.546E-09 2.302E-05
ETOT 6 -1.0592635974821 1.776E-15 4.375E-18 6.454E-15 8.692E-09 2.301E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.692E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88147121E-03 sigma(3 2)= -1.36953348E-05
sigma(2 2)= -5.82127279E-03 sigma(3 1)= 1.00973016E-14
sigma(3 3)= -5.82127279E-03 sigma(2 1)= 1.00973016E-14
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.776E-15, res2: 6.454E-15, residm: 4.375E-18, diffor: 8.692E-09, }
etotal : -1.05926360E+00
entropy : 0.00000000E+00
fermie : 2.52731409E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88147121E-03, 1.00973016E-14, 1.00973016E-14, ]
- [ 1.00973016E-14, -5.82127279E-03, -1.36953348E-05, ]
- [ 1.00973016E-14, -1.36953348E-05, -5.82127279E-03, ]
pressure_GPa: 1.6205E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.0631E-01, 1.0631E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.15882729E-15, 2.30072466E-05, 2.30072466E-05, ]
- [ 0.00000000E+00, -2.30072466E-05, -2.30072466E-05, ]
force_length_stats: {min: 3.25371602E-05, max: 3.25371602E-05, mean: 3.25371602E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49469716
2 2.00000 2.51538006
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.50000000000000E+00 3.18928807572954E-01 3.18928807572954E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000000000E-01 1.06309602524318E-01 1.06309602524318E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.30072E-05 1.87853E-05 (free atoms)
8.15882729141090E-15 2.30072465892764E-05 2.30072465892764E-05
0.00000000000000E+00 -2.30072465892764E-05 -2.30072465892764E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.44764818742327E-14 -6.90217397678293E-05 -6.90217397678293E-05
-0.00000000000000E+00 6.90217397678293E-05 6.90217397678293E-05
Total energy (etotal) [Ha]= -1.05926359748211E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.48484E-05
Relative =-8.01045E-05
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0592636159416 -1.059E+00 2.163E-13 2.775E-05 3.061E-05 3.061E-05
ETOT 2 -1.0592636171338 -1.192E-09 5.245E-16 3.246E-08 2.952E-05 1.082E-06
ETOT 3 -1.0592636171409 -7.098E-12 2.246E-14 3.078E-10 1.203E-06 1.208E-07
ETOT 4 -1.0592636171410 -8.482E-14 3.063E-16 4.833E-13 8.015E-08 2.009E-07
At SCF step 4, forces are converged :
for the second time, max diff in force= 8.015E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88604188E-03 sigma(3 2)= -1.38799033E-05
sigma(2 2)= -5.82079695E-03 sigma(3 1)= 1.00812958E-14
sigma(3 3)= -5.82079695E-03 sigma(2 1)= 1.00812958E-14
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 6, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -8.482E-14, res2: 4.833E-13, residm: 3.063E-16, diffor: 8.015E-08, }
etotal : -1.05926362E+00
entropy : 0.00000000E+00
fermie : 2.52634677E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88604188E-03, 1.00812958E-14, 1.00812958E-14, ]
- [ 1.00812958E-14, -5.82079695E-03, -1.38799033E-05, ]
- [ 1.00812958E-14, -1.38799033E-05, -5.82079695E-03, ]
pressure_GPa: 1.6209E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.0603E-01, 1.0603E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.20796980E-15, 2.00910057E-07, 2.00910057E-07, ]
- [ 0.00000000E+00, -2.00910057E-07, -2.00910057E-07, ]
force_length_stats: {min: 2.84129727E-07, max: 2.84129727E-07, mean: 2.84129727E-07, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49479233
2 2.00000 2.51537692
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.50000000000000E+00 3.18080919183340E-01 3.18080919183340E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000000000E-01 1.06026973061113E-01 1.06026973061113E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.00910E-07 1.64042E-07 (free atoms)
8.20796980165915E-15 2.00910056933188E-07 2.00910056933188E-07
0.00000000000000E+00 -2.00910056933188E-07 -2.00910056933188E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.46239094049774E-14 -6.02730170799564E-07 -6.02730170799564E-07
-0.00000000000000E+00 6.02730170799564E-07 6.02730170799564E-07
Total energy (etotal) [Ha]= -1.05926361714097E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.96589E-08
Relative =-1.85590E-08
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 2.0091E-07 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.136E-17; max= 30.634E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.106026973061 0.106026973061
rms dE/dt= 4.9213E-07; max dE/dt= 6.0273E-07; dE/dt below (all hartree)
1 -0.000000000000 -0.000000602730 -0.000000602730
2 -0.000000000000 0.000000602730 0.000000602730
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288500 0.16832117291918 0.16832117291918
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000020091006 0.00000020091006
2 -0.00000000000000 -0.00000020091006 -0.00000020091006
frms,max,avg= 1.6404237E-07 2.0091006E-07 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000021 0.00001033120964 0.00001033120964
2 -0.00000000000021 -0.00001033120964 -0.00001033120964
frms,max,avg= 8.4353974E-06 1.0331210E-05 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25263 Average Vxc (hartree)= -0.44965
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45303
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 6, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.37383676495625E+00
hartree : 9.93698494529580E-02
xc : -7.89594786190373E-01
Ewald energy : -1.01489479760904E+00
psp_core : 6.22030071870939E-03
local_psp : -7.34200948469465E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05926361714097E+00
total_energy_eV : -2.88240288949549E+01
band_energy : -1.93794955343614E-01
...
rms coord change= 1.0599E-02 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.018357283526 -0.018357283526
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88604188E-03 sigma(3 2)= -1.38799033E-05
sigma(2 2)= -5.82079695E-03 sigma(3 1)= 1.00812958E-14
sigma(3 3)= -5.82079695E-03 sigma(2 1)= 1.00812958E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.6209E+02 GPa]
- sigma(1 1)= -1.43752291E+02 sigma(3 2)= -4.08360785E-01
- sigma(2 2)= -1.71253730E+02 sigma(3 1)= 2.96601912E-10
- sigma(3 3)= -1.71253730E+02 sigma(2 1)= 2.96601912E-10
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 7/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 7, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0587564688225 -1.059E+00 3.282E-06 1.191E+00 2.273E-04 2.273E-04
ETOT 2 -1.0596102645396 -8.538E-04 5.552E-10 1.016E-02 1.857E-04 4.158E-05
ETOT 3 -1.0596141931164 -3.929E-06 1.101E-08 4.506E-05 4.437E-05 2.795E-06
ETOT 4 -1.0596142040970 -1.098E-08 1.176E-10 4.182E-08 2.131E-06 6.639E-07
ETOT 5 -1.0596142041073 -1.036E-11 4.673E-14 1.800E-11 6.246E-07 3.929E-08
ETOT 6 -1.0596142041073 -3.997E-15 3.886E-17 1.002E-14 1.909E-08 2.021E-08
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.909E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362218E-03 sigma(3 2)= -1.88870996E-05
sigma(2 2)= -5.81989768E-03 sigma(3 1)= -1.55909209E-05
sigma(3 3)= -5.81989768E-03 sigma(2 1)= -1.55909209E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 7, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -3.997E-15, res2: 1.002E-14, residm: 3.886E-17, diffor: 1.909E-08, }
etotal : -1.05961420E+00
entropy : 0.00000000E+00
fermie : 2.55156914E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.01362218E-03, -1.55909209E-05, -1.55909209E-05, ]
- [ -1.55909209E-05, -5.81989768E-03, -1.88870996E-05, ]
- [ -1.55909209E-05, -1.88870996E-05, -5.81989768E-03, ]
pressure_GPa: 1.6332E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.4887E-01, 1.2438E-01, 1.2438E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.37631575E-03, 2.02080213E-08, 2.02080213E-08, ]
- [ 0.00000000E+00, -2.02080213E-08, -2.02080213E-08, ]
force_length_stats: {min: 2.85784578E-08, max: 4.37631575E-03, mean: 2.18817216E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48138552
2 2.00000 2.56120148
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.64661780000000E+00 3.73152769772649E-01 3.73152769772649E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.48872600000000E-01 1.24384256590883E-01 1.24384256590883E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02080E-08 1.64998E-08 (free atoms)
-4.37631574767144E-03 2.02080213027497E-08 2.02080213027497E-08
0.00000000000000E+00 -2.02080213027497E-08 -2.02080213027497E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.31289472430143E-02 -6.06240639082490E-08 -6.06240639082490E-08
-0.00000000000000E+00 6.06240639082490E-08 6.06240639082490E-08
Total energy (etotal) [Ha]= -1.05961420410733E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 2.0208E-08 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.946E-18; max= 38.864E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.548872600000 0.124384256591 0.124384256591
rms dE/dt= 5.3599E-03; max dE/dt= 1.3129E-02; dE/dt below (all hartree)
1 0.013128947243 -0.000000060624 -0.000000060624
2 -0.000000000000 0.000000060624 0.000000060624
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.87135261101861 0.19746394108592 0.19746394108592
cartesian forces (hartree/bohr) at end:
1 -0.00218815787384 0.00000002020802 0.00000002020802
2 0.00218815787384 -0.00000002020802 -0.00000002020802
frms,max,avg= 1.2633335E-03 2.1881579E-03 -2.188E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.11251959246294 0.00000103913815 0.00000103913815
2 0.11251959246294 -0.00000103913815 -0.00000103913815
frms,max,avg= 6.4963217E-02 1.1251959E-01 -1.125E-01 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25516 Average Vxc (hartree)= -0.44968
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45177
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 7, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.37723375858977E+00
hartree : 1.00184655686257E-01
xc : -7.90141298121720E-01
Ewald energy : -1.01730630043191E+00
psp_core : 6.22030071870939E-03
local_psp : -7.35805320548440E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05961420410733E+00
total_energy_eV : -2.88335688514730E+01
band_energy : -1.91096886371667E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.01362218E-03 sigma(3 2)= -1.88870996E-05
sigma(2 2)= -5.81989768E-03 sigma(3 1)= -1.55909209E-05
sigma(3 3)= -5.81989768E-03 sigma(2 1)= -1.55909209E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6332E+02 GPa]
- sigma(1 1)= -1.47505832E+02 sigma(3 2)= -5.55677562E-01
- sigma(2 2)= -1.71227272E+02 sigma(3 1)= -4.58700651E-01
- sigma(3 3)= -1.71227272E+02 sigma(2 1)= -4.58700651E-01
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 8/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 8, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0591463216315 -1.059E+00 2.139E-06 1.465E+00 7.654E-04 7.654E-04
ETOT 2 -1.0603632561525 -1.217E-03 1.356E-09 8.636E-03 7.819E-04 1.647E-05
ETOT 3 -1.0603660071313 -2.751E-06 1.389E-08 7.997E-05 3.420E-05 1.772E-05
ETOT 4 -1.0603660302118 -2.308E-08 2.111E-10 3.307E-08 4.832E-06 1.289E-05
ETOT 5 -1.0603660302223 -1.057E-11 1.641E-13 7.478E-12 8.135E-07 1.208E-05
ETOT 6 -1.0603660302223 -2.220E-15 1.624E-17 7.825E-15 1.008E-08 1.207E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.008E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.25537632E-03 sigma(3 2)= -3.18556649E-05
sigma(2 2)= -5.80061222E-03 sigma(3 1)= -1.76661471E-06
sigma(3 3)= -5.80061222E-03 sigma(2 1)= -1.76661471E-06
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 8, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.220E-15, res2: 7.825E-15, residm: 1.624E-17, diffor: 1.008E-08, }
etotal : -1.06036603E+00
entropy : 0.00000000E+00
fermie : 2.58004902E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.25537632E-03, -1.76661471E-06, -1.76661471E-06, ]
- [ -1.76661471E-06, -5.80061222E-03, -3.18556649E-05, ]
- [ -1.76661471E-06, -3.18556649E-05, -5.80061222E-03, ]
pressure_GPa: 1.6531E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9775E-01, 1.6084E-01, 1.6084E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.26814776E-03, 1.20677985E-05, 1.20677985E-05, ]
- [ 0.00000000E+00, -1.20677985E-05, -1.20677985E-05, ]
force_length_stats: {min: 1.70664443E-05, max: 5.26817540E-03, mean: 2.64262092E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45162676
2 2.00000 2.48332165
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.79323560000000E+00 4.82507369323593E-01 4.82507369323593E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.97745200000000E-01 1.60835789774531E-01 1.60835789774531E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20678E-05 9.85332E-06 (free atoms)
-5.26814775748202E-03 1.20677985151121E-05 1.20677985151121E-05
0.00000000000000E+00 -1.20677985151121E-05 -1.20677985151121E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.58044432724461E-02 -3.62033955453364E-05 -3.62033955453364E-05
-0.00000000000000E+00 3.62033955453364E-05 3.62033955453364E-05
Total energy (etotal) [Ha]= -1.06036603022233E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 1.2068E-05 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.606E-19; max= 16.238E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.597745200000 0.160835789775 0.160835789775
rms dE/dt= 6.4522E-03; max dE/dt= 1.5804E-02; dE/dt below (all hartree)
1 0.015804443272 -0.000036203396 -0.000036203396
2 -0.000000000000 0.000036203396 0.000036203396
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.94893940915221 0.25533190282276 0.25533190282276
cartesian forces (hartree/bohr) at end:
1 -0.00263407387874 0.00001206779852 0.00001206779852
2 0.00263407387874 -0.00001206779852 -0.00001206779852
frms,max,avg= 1.5208152E-03 2.6340739E-03 -2.634E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13544951344561 0.00062055109784 0.00062055109784
2 0.13544951344561 -0.00062055109784 -0.00062055109784
frms,max,avg= 7.8203454E-02 1.3544951E-01 -1.354E-01 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25800 Average Vxc (hartree)= -0.44968
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44922
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 8, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.38486134508998E+00
hartree : 1.02048043066275E-01
xc : -7.91403583801925E-01
Ewald energy : -1.02154324656912E+00
psp_core : 6.22030071870939E-03
local_psp : -7.40548888726243E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06036603022233E+00
total_energy_eV : -2.88540270804841E+01
band_energy : -1.86158004941906E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.25537632E-03 sigma(3 2)= -3.18556649E-05
sigma(2 2)= -5.80061222E-03 sigma(3 1)= -1.76661471E-06
sigma(3 3)= -5.80061222E-03 sigma(2 1)= -1.76661471E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6531E+02 GPa]
- sigma(1 1)= -1.54618483E+02 sigma(3 2)= -9.37225863E-01
- sigma(2 2)= -1.70659875E+02 sigma(3 1)= -5.19755903E-02
- sigma(3 3)= -1.70659875E+02 sigma(2 1)= -5.19755903E-02
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 9/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 9, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0595285852988 -1.060E+00 1.056E-06 1.690E+00 2.127E-03 2.127E-03
ETOT 2 -1.0610228097537 -1.494E-03 1.148E-09 7.718E-03 2.108E-03 1.885E-05
ETOT 3 -1.0610248426112 -2.033E-06 9.278E-09 9.582E-05 5.425E-06 1.342E-05
ETOT 4 -1.0610248704510 -2.784E-08 1.273E-10 2.235E-08 1.268E-05 7.498E-07
ETOT 5 -1.0610248704565 -5.530E-12 1.750E-14 5.296E-12 7.390E-07 1.079E-08
ETOT 6 -1.0610248704565 -2.220E-16 8.156E-18 3.744E-15 9.720E-09 1.071E-09
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.720E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434518E-03 sigma(3 2)= -5.17824701E-05
sigma(2 2)= -5.75971651E-03 sigma(3 1)= 4.37697139E-05
sigma(3 3)= -5.75971651E-03 sigma(2 1)= 4.37697139E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 9, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.220E-16, res2: 3.744E-15, residm: 8.156E-18, diffor: 9.720E-09, }
etotal : -1.06102487E+00
entropy : 0.00000000E+00
fermie : 2.59832132E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.45434518E-03, 4.37697139E-05, 4.37697139E-05, ]
- [ 4.37697139E-05, -5.75971651E-03, -5.17824701E-05, ]
- [ 4.37697139E-05, -5.17824701E-05, -5.75971651E-03, ]
pressure_GPa: 1.6646E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4662E-01, 1.9729E-01, 1.9729E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.52223325E-03, 1.07143627E-09, 1.07143627E-09, ]
- [ 0.00000000E+00, -1.07143627E-09, -1.07143627E-09, ]
force_length_stats: {min: 1.51523971E-09, max: 3.52223325E-03, mean: 1.76111738E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42271339
2 2.00000 2.48042802
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.93985340000000E+00 5.91861968874537E-01 5.91861968874537E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46617800000000E-01 1.97287322958179E-01 1.97287322958179E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.07144E-09 8.74824E-10 (free atoms)
-3.52223324540057E-03 1.07143627086775E-09 1.07143627086775E-09
0.00000000000000E+00 -1.07143627086775E-09 -1.07143627086775E-09
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.05666997362017E-02 -3.21430881260325E-09 -3.21430881260325E-09
-0.00000000000000E+00 3.21430881260325E-09 3.21430881260325E-09
Total energy (etotal) [Ha]= -1.06102487045649E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 1.0714E-09 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.357E-19; max= 81.562E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.646617800000 0.197287322958 0.197287322958
rms dE/dt= 4.3138E-03; max dE/dt= 1.0567E-02; dE/dt below (all hartree)
1 0.010566699736 -0.000000003214 -0.000000003214
2 -0.000000000000 0.000000003214 0.000000003214
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.02652620728582 0.31319986455961 0.31319986455961
cartesian forces (hartree/bohr) at end:
1 -0.00176111662270 0.00000000107144 0.00000000107144
2 0.00176111662270 -0.00000000107144 -0.00000000107144
frms,max,avg= 1.0167812E-03 1.7611166E-03 -1.761E-03 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.09056025026137 0.00000005509546 0.00000005509546
2 0.09056025026137 -0.00000005509546 -0.00000005509546
frms,max,avg= 5.2284985E-02 9.0560250E-02 -9.056E-02 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25983 Average Vxc (hartree)= -0.44963
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44711
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 9, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39218895615094E+00
hartree : 1.03881589154672E-01
xc : -7.92658074179156E-01
Ewald energy : -1.02446847538908E+00
psp_core : 6.22030071870939E-03
local_psp : -7.46189166912570E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06102487045649E+00
total_energy_eV : -2.88719550349982E+01
band_energy : -1.82464519071763E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45434518E-03 sigma(3 2)= -5.17824701E-05
sigma(2 2)= -5.75971651E-03 sigma(3 1)= 4.37697139E-05
sigma(3 3)= -5.75971651E-03 sigma(2 1)= 4.37697139E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6646E+02 GPa]
- sigma(1 1)= -1.60472349E+02 sigma(3 2)= -1.52349261E+00
- sigma(2 2)= -1.69456682E+02 sigma(3 1)= 1.28774923E+00
- sigma(3 3)= -1.69456682E+02 sigma(2 1)= 1.28774923E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 10/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0596925360349 -1.060E+00 7.334E-07 1.856E+00 1.845E-03 1.845E-03
ETOT 2 -1.0613718965816 -1.679E-03 1.214E-09 7.539E-03 3.244E-03 1.399E-03
ETOT 3 -1.0613736771750 -1.781E-06 3.669E-09 1.052E-04 4.692E-05 1.446E-03
ETOT 4 -1.0613737074185 -3.024E-08 1.404E-10 2.089E-08 2.130E-05 1.468E-03
ETOT 5 -1.0613737074230 -4.498E-12 1.587E-14 6.375E-12 6.851E-07 1.468E-03
ETOT 6 -1.0613737074230 2.220E-16 1.002E-17 5.933E-15 9.655E-09 1.468E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.655E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.65134235E-03 sigma(3 2)= -1.08268669E-04
sigma(2 2)= -5.74566617E-03 sigma(3 1)= 1.25565696E-04
sigma(3 3)= -5.74566617E-03 sigma(2 1)= 1.25565696E-04
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 2.220E-16, res2: 5.933E-15, residm: 1.002E-17, diffor: 9.655E-09, }
etotal : -1.06137371E+00
entropy : 0.00000000E+00
fermie : 2.58528176E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.65134235E-03, 1.25565696E-04, 1.25565696E-04, ]
- [ 1.25565696E-04, -5.74566617E-03, -1.08268669E-04, ]
- [ 1.25565696E-04, -1.08268669E-04, -5.74566617E-03, ]
pressure_GPa: 1.6812E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.9549E-01, 2.2646E-01, 2.2646E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.13379334E-04, -1.46824189E-03, -1.46824189E-03, ]
- [ 0.00000000E+00, 1.46824189E-03, 1.46824189E-03, ]
force_length_stats: {min: 2.07640759E-03, max: 2.09992264E-03, mean: 2.08816511E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40495875
2 2.00000 2.45186903
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.08647120000000E+00 6.79386484437269E-01 6.79386484437269E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.95490400000000E-01 2.26462161479090E-01 2.26462161479090E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46824E-03 1.19881E-03 (free atoms)
3.13379333755735E-04 -1.46824188762940E-03 -1.46824188762940E-03
0.00000000000000E+00 1.46824188762940E-03 1.46824188762940E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.40138001267205E-04 4.40472566288821E-03 4.40472566288821E-03
-0.00000000000000E+00 -4.40472566288821E-03 -4.40472566288821E-03
Total energy (etotal) [Ha]= -1.06137370742304E+00
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613776157952 -1.061E+00 1.900E-12 8.943E-05 1.145E-03 1.145E-03
ETOT 2 -1.0613776183913 -2.596E-09 7.653E-16 8.439E-08 4.874E-05 1.194E-03
ETOT 3 -1.0613776184072 -1.594E-11 8.889E-14 1.006E-09 1.542E-06 1.196E-03
ETOT 4 -1.0613776184075 -2.802E-13 1.703E-15 1.796E-12 9.939E-08 1.196E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 9.939E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.63951650E-03 sigma(3 2)= -1.02303765E-04
sigma(2 2)= -5.74010991E-03 sigma(3 1)= 1.17891085E-04
sigma(3 3)= -5.74010991E-03 sigma(2 1)= 1.17891085E-04
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -2.802E-13, res2: 1.796E-12, residm: 1.703E-15, diffor: 9.939E-08, }
etotal : -1.06137762E+00
entropy : 0.00000000E+00
fermie : 2.58910544E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.63951650E-03, 1.17891085E-04, 1.17891085E-04, ]
- [ 1.17891085E-04, -5.74010991E-03, -1.02303765E-04, ]
- [ 1.17891085E-04, -1.02303765E-04, -5.74010991E-03, ]
pressure_GPa: 1.6789E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.9549E-01, 2.2695E-01, 2.2695E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.91639641E-05, -1.19574499E-03, -1.19574499E-03, ]
- [ 0.00000000E+00, 1.19574499E-03, 1.19574499E-03, ]
force_length_stats: {min: 1.69103878E-03, max: 1.69114737E-03, mean: 1.69109308E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40487664
2 2.00000 2.45027854
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.08647120000000E+00 6.80854726324898E-01 6.80854726324898E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.95490400000000E-01 2.26951575441633E-01 2.26951575441633E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.19574E-03 9.76322E-04 (free atoms)
-1.91639640655160E-05 -1.19574499080960E-03 -1.19574499080960E-03
0.00000000000000E+00 1.19574499080960E-03 1.19574499080960E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.74918921965481E-05 3.58723497242881E-03 3.58723497242881E-03
-0.00000000000000E+00 -3.58723497242881E-03 -3.58723497242881E-03
Total energy (etotal) [Ha]= -1.06137761840748E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.91098E-06
Relative =-3.68483E-06
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0613853637651 -1.061E+00 3.835E-11 1.729E-03 2.278E-04 2.278E-04
ETOT 2 -1.0613854132202 -4.946E-08 1.488E-14 1.628E-06 2.205E-04 7.240E-06
ETOT 3 -1.0613854135295 -3.093E-10 1.776E-12 1.924E-08 6.937E-06 3.031E-07
ETOT 4 -1.0613854135348 -5.369E-12 3.312E-14 3.499E-11 4.409E-07 1.379E-07
ETOT 5 -1.0613854135348 -1.177E-14 6.775E-17 1.067E-13 4.289E-10 1.374E-07
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.289E-10 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.58827738E-03 sigma(3 2)= -7.59196921E-05
sigma(2 2)= -5.71525164E-03 sigma(3 1)= 8.43280216E-05
sigma(3 3)= -5.71525164E-03 sigma(2 1)= 8.43280216E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 10, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: -1.177E-14, res2: 1.067E-13, residm: 6.775E-17, diffor: 4.289E-10, }
etotal : -1.06138541E+00
entropy : 0.00000000E+00
fermie : 2.60610245E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.58827738E-03, 8.43280216E-05, 8.43280216E-05, ]
- [ 8.43280216E-05, -5.71525164E-03, -7.59196921E-05, ]
- [ 8.43280216E-05, -7.59196921E-05, -5.71525164E-03, ]
pressure_GPa: 1.6690E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.9549E-01, 2.2913E-01, 2.2913E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.46068497E-03, -1.37429036E-07, -1.37429036E-07, ]
- [ 0.00000000E+00, 1.37429036E-07, 1.37429036E-07, ]
force_length_stats: {min: 1.94354006E-07, max: 1.46068498E-03, mean: 7.30439668E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40449923
2 2.00000 2.45432163
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.08647120000000E+00 6.87402266478655E-01 6.87402266478655E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.95490400000000E-01 2.29134088826218E-01 2.29134088826218E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37429E-07 1.12210E-07 (free atoms)
-1.46068496869041E-03 -1.37429035894237E-07 -1.37429035894237E-07
0.00000000000000E+00 1.37429035894237E-07 1.37429035894237E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.38205490607124E-03 4.12287107682710E-07 4.12287107682710E-07
-0.00000000000000E+00 -4.12287107682710E-07 -4.12287107682710E-07
Total energy (etotal) [Ha]= -1.06138541353484E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.79513E-06
Relative =-7.34432E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.3743E-07 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.168E-18; max= 67.748E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.695490400000 0.229134088826 0.229134088826
rms dE/dt= 1.7890E-03; max dE/dt= 4.3821E-03; dE/dt below (all hartree)
1 0.004382054906 0.000000412287 0.000000412287
2 -0.000000000000 -0.000000412287 -0.000000412287
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.10411300541943 0.36375761255361 0.36375761255361
cartesian forces (hartree/bohr) at end:
1 -0.00073034248435 -0.00000013742904 -0.00000013742904
2 0.00073034248435 0.00000013742904 0.00000013742904
frms,max,avg= 4.2166344E-04 7.3034248E-04 -7.303E-04 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03755571738197 -0.00000706688457 -0.00000706688457
2 0.03755571738197 0.00000706688457 0.00000706688457
frms,max,avg= 2.1682804E-02 3.7555717E-02 -3.756E-02 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26061 Average Vxc (hartree)= -0.44958
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44594
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 10, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39676203880979E+00
hartree : 1.05063271728691E-01
xc : -7.93469397264617E-01
Ewald energy : -1.02571963665543E+00
psp_core : 6.22030071870939E-03
local_psp : -7.50241990871980E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06138541353484E+00
total_energy_eV : -2.88817659111013E+01
band_energy : -1.80654769705923E-01
...
rms coord change= 1.5426E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.002671927347 0.002671927347
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.58827738E-03 sigma(3 2)= -7.59196921E-05
sigma(2 2)= -5.71525164E-03 sigma(3 1)= 8.43280216E-05
sigma(3 3)= -5.71525164E-03 sigma(2 1)= 8.43280216E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6690E+02 GPa]
- sigma(1 1)= -1.64412769E+02 sigma(3 2)= -2.23363408E+00
- sigma(2 2)= -1.68148480E+02 sigma(3 1)= 2.48101563E+00
- sigma(3 3)= -1.68148480E+02 sigma(2 1)= 2.48101563E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 11/ 11
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 3.0000000 0.0000000 G(2)= 0.0000000 0.3333333 0.0000000
R(3)= 0.0000000 0.0000000 3.0000000 G(3)= 0.0000000 0.0000000 0.3333333
Unit cell volume ucvol= 2.7000000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 15.000 => boxcut(ratio)= 2.29429
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 19.739209 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.625 74.598
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, timimage: 1, image: 11, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 2.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0597991460615 -1.060E+00 6.426E-07 1.855E+00 4.101E-03 4.101E-03
ETOT 2 -1.0614822684105 -1.683E-03 4.425E-10 7.343E-03 3.987E-03 1.146E-04
ETOT 3 -1.0614839800225 -1.712E-06 3.214E-09 1.029E-04 8.438E-05 3.023E-05
ETOT 4 -1.0614840094681 -2.945E-08 1.402E-10 2.041E-08 2.719E-05 3.034E-06
ETOT 5 -1.0614840094725 -4.397E-12 1.468E-14 6.193E-12 6.643E-07 2.370E-06
ETOT 6 -1.0614840094725 1.998E-15 8.010E-18 6.166E-15 6.970E-09 2.363E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.970E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
--- !ResultsGS
iteration_state: {dtset: 5, timimage: 1, image: 11, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 3.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 3.0000000, ]
lattice_lengths: [ 3.00000, 3.00000, 3.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7000000E+01
convergence: {deltae: 1.998E-15, res2: 6.166E-15, residm: 8.010E-18, diffor: 6.970E-09, }
etotal : -1.06148401E+00
entropy : 0.00000000E+00
fermie : 2.60507877E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.68214884E-03, 9.98371230E-05, 9.98371230E-05, ]
- [ 9.98371230E-05, -5.68214884E-03, -9.98371229E-05, ]
- [ 9.98371230E-05, -9.98371229E-05, -5.68214884E-03, ]
pressure_GPa: 1.6717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.4436E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.36279599E-06, 2.36279836E-06, 2.36279836E-06, ]
- [ 0.00000000E+00, -2.36279836E-06, -2.36279836E-06, ]
force_length_stats: {min: 3.34150148E-06, max: 4.09248544E-06, mean: 3.71699346E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39892037
2 2.00000 2.41558242
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.23308900000000E+00 7.66911000000000E-01 7.66911000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.44363000000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36280E-06 1.92922E-06 (free atoms)
-2.36279598751078E-06 2.36279835828034E-06 2.36279835828034E-06
0.00000000000000E+00 -2.36279835828034E-06 -2.36279835828034E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.08838796253235E-06 -7.08839507484103E-06 -7.08839507484103E-06
-0.00000000000000E+00 7.08839507484103E-06 7.08839507484103E-06
Total energy (etotal) [Ha]= -1.06148400947252E+00
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 2.3628E-06 < tolmxf= 2.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.966E-19; max= 80.105E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.744363000000 0.255637000000 0.255637000000
rms dE/dt= 6.4708E-06; max dE/dt= 7.0884E-06; dE/dt below (all hartree)
1 0.000007088388 -0.000007088395 -0.000007088395
2 -0.000000000000 0.000007088395 0.000007088395
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.18169980355303 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.00000118139799 0.00000236279836 0.00000236279836
2 0.00000118139799 -0.00000236279836 -0.00000236279836
frms,max,avg= 2.0462432E-06 2.3627984E-06 -1.181E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00006074992229 0.00012149996649 0.00012149996649
2 0.00006074992229 -0.00012149996649 -0.00012149996649
frms,max,avg= 1.0522205E-04 1.2149997E-04 -6.075E-05 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26051 Average Vxc (hartree)= -0.44952
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44565
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, timimage: 1, image: 11, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327659640E+00
hartree : 1.05641568135704E-01
xc : -7.93850350853778E-01
Ewald energy : -1.02549460571959E+00
psp_core : 6.22030071870939E-03
local_psp : -7.52694198349960E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06148400947252E+00
total_energy_eV : -2.88844488430087E+01
band_energy : -1.80523037240384E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.68214884E-03 sigma(3 2)= -9.98371229E-05
sigma(2 2)= -5.68214884E-03 sigma(3 1)= 9.98371230E-05
sigma(3 3)= -5.68214884E-03 sigma(2 1)= 9.98371230E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6717E+02 GPa]
- sigma(1 1)= -1.67174562E+02 sigma(3 2)= -2.93730907E+00
- sigma(2 2)= -1.67174562E+02 sigma(3 1)= 2.93730908E+00
- sigma(3 3)= -1.67174562E+02 sigma(2 1)= 2.93730908E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 3.0000000000E+00 3.0000000000E+00 3.0000000000E+00 Bohr
amu 1.00794000E+00 1.00794000E+00
dynimage1 1 1 1 1 1 1
dynimage2 1 1 1 1 1 1
dynimage3 1 1 1 1 1 1
dynimage4 0 1 1 1 1 0
dynimage5 0 1 1 1 1 1 1 1 1 1
0
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -1.0614840095E+00
etotal_2img1 -1.0576533531E+00
etotal_3img1 -1.0519922299E+00
etotal_4img1 -1.0519922299E+00
etotal_5img1 -1.0576533531E+00
etotal_6img1 -1.0614840095E+00
etotal2 -1.0614840095E+00
etotal_2img2 -1.0614840058E+00
etotal_3img2 -1.0614840095E+00
etotal_4img2 -1.0614840095E+00
etotal_5img2 -1.0614840058E+00
etotal_6img2 -1.0614840095E+00
etotal3 -1.0614840095E+00
etotal_2img3 -1.0610248705E+00
etotal_3img3 -1.0596142041E+00
etotal_4img3 -1.0596142041E+00
etotal_5img3 -1.0610248705E+00
etotal_6img3 -1.0614840095E+00
etotal4 -1.0614840095E+00
etotal_2img4 -1.0610248705E+00
etotal_3img4 -1.0596142041E+00
etotal_4img4 -1.0596142041E+00
etotal_5img4 -1.0610248705E+00
etotal_6img4 -1.0614840095E+00
etotal5 -1.0614840095E+00
etotal_2img5 -1.0613854135E+00
etotal_3img5 -1.0610248705E+00
etotal_4img5 -1.0603660302E+00
etotal_5img5 -1.0596142041E+00
etotal_6img5 -1.0592636171E+00
etotal_7img5 -1.0596142041E+00
etotal_8img5 -1.0603660302E+00
etotal_9img5 -1.0610248705E+00
etotal_10img5 -1.0613854135E+00
etotal_11img5 -1.0614840095E+00
fcart1 2.3627974958E-06 2.3627999455E-06 2.3627999455E-06
-2.3627974958E-06 -2.3627999455E-06 -2.3627999455E-06
fcart_2img1 2.1507565383E-02 1.7384083154E-02 1.7384083154E-02
-2.1507565383E-02 -1.7384083154E-02 -1.7384083154E-02
fcart_3img1 1.2340072072E-02 1.8604684811E-02 1.8604684811E-02
-1.2340072072E-02 -1.8604684811E-02 -1.8604684811E-02
fcart_4img1 -1.2340072075E-02 1.8604684816E-02 1.8604684816E-02
1.2340072075E-02 -1.8604684816E-02 -1.8604684816E-02
fcart_5img1 -2.1507565393E-02 1.7384083154E-02 1.7384083154E-02
2.1507565393E-02 -1.7384083154E-02 -1.7384083154E-02
fcart_6img1 -2.3627959875E-06 2.3627983583E-06 2.3627983583E-06
2.3627959875E-06 -2.3627983583E-06 -2.3627983583E-06
fcart2 2.3627974958E-06 2.3627999455E-06 2.3627999455E-06
-2.3627974958E-06 -2.3627999455E-06 -2.3627999455E-06
fcart_2img2 -1.1862616016E-06 6.3347923468E-06 6.3347923468E-06
1.1862616016E-06 -6.3347923468E-06 -6.3347923468E-06
fcart_3img2 3.3423316833E-07 -9.0494767007E-08 -9.0494767007E-08
-3.3423316833E-07 9.0494767007E-08 9.0494767007E-08
fcart_4img2 -3.3423108414E-07 -9.0502356301E-08 -9.0502356301E-08
3.3423108414E-07 9.0502356301E-08 9.0502356301E-08
fcart_5img2 1.1862486283E-06 6.3348096967E-06 6.3348096967E-06
-1.1862486283E-06 -6.3348096967E-06 -6.3348096967E-06
fcart_6img2 -2.3627959875E-06 2.3627983583E-06 2.3627983583E-06
2.3627959875E-06 -2.3627983583E-06 -2.3627983583E-06
fcart3 2.3627974958E-06 2.3627999455E-06 2.3627999455E-06
0.0000000000E+00 -2.3627999455E-06 -2.3627999455E-06
fcart_2img3 3.5222335742E-03 7.3641774520E-10 7.3641774520E-10
0.0000000000E+00 -7.3641774520E-10 -7.3641774520E-10
fcart_3img3 4.3763152375E-03 2.0468171195E-08 2.0468171195E-08
0.0000000000E+00 -2.0468171195E-08 -2.0468171195E-08
fcart_4img3 -4.3763152385E-03 2.0468993669E-08 2.0468993669E-08
0.0000000000E+00 -2.0468993669E-08 -2.0468993669E-08
fcart_5img3 -3.5222335743E-03 7.3644532119E-10 7.3644532119E-10
0.0000000000E+00 -7.3644532119E-10 -7.3644532119E-10
fcart_6img3 -2.3627959875E-06 2.3627983583E-06 2.3627983583E-06
0.0000000000E+00 -2.3627983583E-06 -2.3627983583E-06
fcart4 2.3627974958E-06 2.3627999455E-06 2.3627999455E-06
0.0000000000E+00 -2.3627999455E-06 -2.3627999455E-06
fcart_2img4 3.5222335742E-03 7.3641774520E-10 7.3641774520E-10
0.0000000000E+00 -7.3641774520E-10 -7.3641774520E-10
fcart_3img4 4.3763152375E-03 2.0468171195E-08 2.0468171195E-08
0.0000000000E+00 -2.0468171195E-08 -2.0468171195E-08
fcart_4img4 -4.3763152385E-03 2.0468993669E-08 2.0468993669E-08
0.0000000000E+00 -2.0468993669E-08 -2.0468993669E-08
fcart_5img4 -3.5222335743E-03 7.3644532119E-10 7.3644532119E-10
0.0000000000E+00 -7.3644532119E-10 -7.3644532119E-10
fcart_6img4 -2.3627959875E-06 2.3627983583E-06 2.3627983583E-06
0.0000000000E+00 -2.3627983583E-06 -2.3627983583E-06
fcart5 2.3627974958E-06 2.3627999455E-06 2.3627999455E-06
0.0000000000E+00 -2.3627999455E-06 -2.3627999455E-06
fcart_2img5 1.4606850172E-03 -1.3738840802E-07 -1.3738840802E-07
0.0000000000E+00 1.3738840802E-07 1.3738840802E-07
fcart_3img5 3.5222332492E-03 1.0735480922E-09 1.0735480922E-09
0.0000000000E+00 -1.0735480922E-09 -1.0735480922E-09
fcart_4img5 5.2681477601E-03 1.2067798823E-05 1.2067798823E-05
0.0000000000E+00 -1.2067798823E-05 -1.2067798823E-05
fcart_5img5 4.3763157563E-03 2.0208196699E-08 2.0208196699E-08
0.0000000000E+00 -2.0208196699E-08 -2.0208196699E-08
fcart_6img5 8.2079698017E-15 2.0091005693E-07 2.0091005693E-07
0.0000000000E+00 -2.0091005693E-07 -2.0091005693E-07
fcart_7img5 -4.3763157477E-03 2.0208021303E-08 2.0208021303E-08
0.0000000000E+00 -2.0208021303E-08 -2.0208021303E-08
fcart_8img5 -5.2681477575E-03 1.2067798515E-05 1.2067798515E-05
0.0000000000E+00 -1.2067798515E-05 -1.2067798515E-05
fcart_9img5 -3.5222332454E-03 1.0714362709E-09 1.0714362709E-09
0.0000000000E+00 -1.0714362709E-09 -1.0714362709E-09
fcart_10img5 -1.4606849687E-03 -1.3742903589E-07 -1.3742903589E-07
0.0000000000E+00 1.3742903589E-07 1.3742903589E-07
fcart_11img5 -2.3627959875E-06 2.3627983583E-06 2.3627983583E-06
0.0000000000E+00 -2.3627983583E-06 -2.3627983583E-06
- fftalg 512
getxred1 0
getxred2 0
getxred3 0
getxred4 0
getxred5 -1
iatfix 1
ionmov1 0
ionmov2 3
ionmov3 3
ionmov4 3
ionmov5 3
jdtset 1 2 3 4 5
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.20000000E+01
P mkmem 20
natfix 1
natom 2
nband 1
nconeq1 0
nconeq2 0
nconeq3 1
nconeq4 1
nconeq5 1
ndtset 5
ndynimage1 6
ndynimage2 6
ndynimage3 6
ndynimage4 4
ndynimage5 9
ngfft 12 12 12
nimage1 6
nimage2 6
nimage3 6
nimage4 6
nimage5 11
nkpt 20
nstep 20
nsym 2
ntime 20
ntypat 2
occ 2.000000
optforces 1
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 8
strten1 -5.6821488428E-03 -5.6821488432E-03 -5.6821488432E-03
-9.9837122710E-05 -9.9837122822E-05 -9.9837122822E-05
strten_2img1 -4.5225208988E-03 -5.3304438334E-03 -5.3304438334E-03
3.3747572279E-04 4.0407215676E-04 4.0407215676E-04
strten_3img1 -3.5826919239E-03 -5.4180982412E-03 -5.4180982412E-03
3.5023796522E-04 2.2998597170E-04 2.2998597170E-04
strten_4img1 -3.5826919239E-03 -5.4180982414E-03 -5.4180982414E-03
3.5023796528E-04 -2.2998597180E-04 -2.2998597180E-04
strten_5img1 -4.5225208987E-03 -5.3304438336E-03 -5.3304438336E-03
3.3747572304E-04 -4.0407215704E-04 -4.0407215704E-04
strten_6img1 -5.6821488426E-03 -5.6821488431E-03 -5.6821488431E-03
-9.9837122896E-05 9.9837123023E-05 9.9837123023E-05
strten2 -5.6821488428E-03 -5.6821488432E-03 -5.6821488432E-03
-9.9837122710E-05 -9.9837122822E-05 -9.9837122822E-05
strten_2img2 -5.6825748227E-03 -5.6818796548E-03 -5.6818796548E-03
-9.9886811846E-05 -9.9756488747E-05 -9.9756488747E-05
strten_3img2 -5.6821820329E-03 -5.6822214562E-03 -5.6822214562E-03
-9.9890570189E-05 -9.9897886137E-05 -9.9897886137E-05
strten_4img2 -5.6821820327E-03 -5.6822214565E-03 -5.6822214565E-03
-9.9890570273E-05 9.9897886322E-05 9.9897886322E-05
strten_5img2 -5.6825748226E-03 -5.6818796543E-03 -5.6818796543E-03
-9.9886811498E-05 9.9756488328E-05 9.9756488328E-05
strten_6img2 -5.6821488426E-03 -5.6821488431E-03 -5.6821488431E-03
-9.9837122896E-05 9.9837123023E-05 9.9837123023E-05
strten3 -5.6821488428E-03 -5.6821488432E-03 -5.6821488432E-03
-9.9837122710E-05 -9.9837122822E-05 -9.9837122822E-05
strten_2img3 -5.4543451383E-03 -5.7597165337E-03 -5.7597165337E-03
-5.1782493039E-05 -4.3769734785E-05 -4.3769734785E-05
strten_3img3 -5.0136221206E-03 -5.8198977271E-03 -5.8198977271E-03
-1.8887126891E-05 1.5590901289E-05 1.5590901289E-05
strten_4img3 -5.0136221205E-03 -5.8198977271E-03 -5.8198977271E-03
-1.8887126877E-05 -1.5590901281E-05 -1.5590901281E-05
strten_5img3 -5.4543451383E-03 -5.7597165337E-03 -5.7597165337E-03
-5.1782493032E-05 4.3769734804E-05 4.3769734804E-05
strten_6img3 -5.6821488426E-03 -5.6821488431E-03 -5.6821488431E-03
-9.9837122896E-05 9.9837123023E-05 9.9837123023E-05
strten4 -5.6821488428E-03 -5.6821488432E-03 -5.6821488432E-03
-9.9837122710E-05 -9.9837122822E-05 -9.9837122822E-05
strten_2img4 -5.4543451383E-03 -5.7597165337E-03 -5.7597165337E-03
-5.1782493039E-05 -4.3769734785E-05 -4.3769734785E-05
strten_3img4 -5.0136221206E-03 -5.8198977271E-03 -5.8198977271E-03
-1.8887126891E-05 1.5590901289E-05 1.5590901289E-05
strten_4img4 -5.0136221205E-03 -5.8198977271E-03 -5.8198977271E-03
-1.8887126877E-05 -1.5590901281E-05 -1.5590901281E-05
strten_5img4 -5.4543451383E-03 -5.7597165337E-03 -5.7597165337E-03
-5.1782493032E-05 4.3769734804E-05 4.3769734804E-05
strten_6img4 -5.6821488426E-03 -5.6821488431E-03 -5.6821488431E-03
-9.9837122896E-05 9.9837123023E-05 9.9837123023E-05
strten5 -5.6821488428E-03 -5.6821488432E-03 -5.6821488432E-03
-9.9837122710E-05 -9.9837122822E-05 -9.9837122822E-05
strten_2img5 -5.5882773806E-03 -5.7152516439E-03 -5.7152516439E-03
-7.5919691157E-05 -8.4328020463E-05 -8.4328020463E-05
strten_3img5 -5.4543451816E-03 -5.7597165112E-03 -5.7597165112E-03
-5.1782470013E-05 -4.3769713706E-05 -4.3769713706E-05
strten_4img5 -5.2553763181E-03 -5.8006122245E-03 -5.8006122245E-03
-3.1855664928E-05 1.7666148961E-06 1.7666148961E-06
strten_5img5 -5.0136221767E-03 -5.8198976794E-03 -5.8198976794E-03
-1.8887099610E-05 1.5590921316E-05 1.5590921316E-05
strten_6img5 -4.8860418805E-03 -5.8207969493E-03 -5.8207969493E-03
-1.3879903297E-05 1.0081295764E-14 1.0081295764E-14
strten_7img5 -5.0136221766E-03 -5.8198976792E-03 -5.8198976792E-03
-1.8887099623E-05 -1.5590920875E-05 -1.5590920875E-05
strten_8img5 -5.2553763179E-03 -5.8006122243E-03 -5.8006122243E-03
-3.1855664950E-05 -1.7666147050E-06 -1.7666147050E-06
strten_9img5 -5.4543451815E-03 -5.7597165110E-03 -5.7597165110E-03
-5.1782470092E-05 4.3769713934E-05 4.3769713934E-05
strten_10img5 -5.5882773823E-03 -5.7152516447E-03 -5.7152516447E-03
-7.5919692058E-05 8.4328021613E-05 8.4328021613E-05
strten_11img5 -5.6821488426E-03 -5.6821488431E-03 -5.6821488431E-03
-9.9837122896E-05 9.9837123023E-05 9.9837123023E-05
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
toldff 2.00000000E-06
tolmxf 2.00000000E-05
typat 1 2
wtatcon3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00
wtatcon4 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00
wtatcon5 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E+00 0.00000000E+00 0.00000000E+00
wtk 0.03125 0.03125 0.03125 0.03125 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.03125 0.03125 0.03125 0.03125
0.06250 0.06250
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 4.0583182222E-01 4.0583182222E-01
xangst_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0531652645E-01 4.0609279560E-01 4.0609279560E-01
xangst_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0585721223E-01 4.0581356617E-01 4.0581356617E-01
xangst_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816744132E+00 4.0581356597E-01 4.0581356597E-01
xangst_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1822150996E+00 4.0609279577E-01 4.0609279577E-01
xangst_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 3.1319986456E-01 3.1319986456E-01
xangst_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 1.9746394108E-01 1.9746394108E-01
xangst_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 1.9746394109E-01 1.9746394109E-01
xangst_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 3.1319986456E-01 3.1319986456E-01
xangst_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 3.1319986456E-01 3.1319986456E-01
xangst_3img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 1.9746394108E-01 1.9746394108E-01
xangst_4img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 1.9746394109E-01 1.9746394109E-01
xangst_5img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 3.1319986456E-01 3.1319986456E-01
xangst_6img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0583182222E-01 4.0583182222E-01 4.0583182222E-01
xangst_2img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.8341862035E-01 3.6375761267E-01 3.6375761267E-01
xangst_3img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.6100541848E-01 3.1319986456E-01 3.1319986456E-01
xangst_4img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.3859221662E-01 2.5533190282E-01 2.5533190282E-01
xangst_5img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.1617901475E-01 1.9746394108E-01 1.9746394108E-01
xangst_6img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581288E-01 1.6832117292E-01 1.6832117292E-01
xangst_7img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.7135261102E-01 1.9746394109E-01 1.9746394109E-01
xangst_8img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.4893940915E-01 2.5533190282E-01 2.5533190282E-01
xangst_9img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0265262073E+00 3.1319986456E-01 3.1319986456E-01
xangst_10img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1041130054E+00 3.6375761255E-01 3.6375761255E-01
xangst_11img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1816998036E+00 4.0583182222E-01 4.0583182222E-01
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6593723213E-01 7.6740416821E-01 7.6740416821E-01
xcart_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6695898017E-01 7.6687650108E-01 7.6687650108E-01
xcart_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330410191E+00 7.6687650070E-01 7.6687650070E-01
xcart_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2340627684E+00 7.6740416855E-01 7.6740416855E-01
xcart_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 5.9186196887E-01 5.9186196887E-01
xcart_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 3.7315276975E-01 3.7315276975E-01
xcart_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 3.7315276977E-01 3.7315276977E-01
xcart_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 5.9186196887E-01 5.9186196887E-01
xcart_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 5.9186196887E-01 5.9186196887E-01
xcart_3img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 3.7315276975E-01 3.7315276975E-01
xcart_4img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 3.7315276977E-01 3.7315276977E-01
xcart_5img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 5.9186196887E-01 5.9186196887E-01
xcart_6img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.6691100000E-01 7.6691100000E-01 7.6691100000E-01
xcart_2img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.1352880000E-01 6.8740226670E-01 6.8740226670E-01
xcart_3img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0601466000E+00 5.9186196887E-01 5.9186196887E-01
xcart_4img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2067644000E+00 4.8250736931E-01 4.8250736931E-01
xcart_5img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3533822000E+00 3.7315276975E-01 3.7315276975E-01
xcart_6img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000000E+00 3.1808091918E-01 3.1808091918E-01
xcart_7img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6466178000E+00 3.7315276977E-01 3.7315276977E-01
xcart_8img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7932356000E+00 4.8250736932E-01 4.8250736932E-01
xcart_9img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9398534000E+00 5.9186196887E-01 5.9186196887E-01
xcart_10img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0864712000E+00 6.8740226648E-01 6.8740226648E-01
xcart_11img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2330890000E+00 7.6691100000E-01 7.6691100000E-01
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 2.5563700000E-01 2.5563700000E-01
xred_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 2.5563700000E-01 2.5563700000E-01
xred_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 2.5563700000E-01 2.5563700000E-01
xred_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5531241071E-01 2.5580138940E-01 2.5580138940E-01
xred_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5565299339E-01 2.5562550036E-01 2.5562550036E-01
xred_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4434700638E-01 2.5562550023E-01 2.5562550023E-01
xred_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4468758946E-01 2.5580138952E-01 2.5580138952E-01
xred_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 1.9728732296E-01 1.9728732296E-01
xred_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 1.2438425658E-01 1.2438425658E-01
xred_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 1.2438425659E-01 1.2438425659E-01
xred_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 1.9728732296E-01 1.9728732296E-01
xred_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 1.9728732296E-01 1.9728732296E-01
xred_3img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 1.2438425658E-01 1.2438425658E-01
xred_4img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 1.2438425659E-01 1.2438425659E-01
xred_5img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 1.9728732296E-01 1.9728732296E-01
xred_6img4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
xred5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5563700000E-01 2.5563700000E-01 2.5563700000E-01
xred_2img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0450960000E-01 2.2913408890E-01 2.2913408890E-01
xred_3img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5338220000E-01 1.9728732296E-01 1.9728732296E-01
xred_4img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0225480000E-01 1.6083578977E-01 1.6083578977E-01
xred_5img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.5112740000E-01 1.2438425658E-01 1.2438425658E-01
xred_6img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 1.0602697306E-01 1.0602697306E-01
xred_7img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.4887260000E-01 1.2438425659E-01 1.2438425659E-01
xred_8img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.9774520000E-01 1.6083578977E-01 1.6083578977E-01
xred_9img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.4661780000E-01 1.9728732296E-01 1.9728732296E-01
xred_10img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.9549040000E-01 2.2913408883E-01 2.2913408883E-01
xred_11img5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.4436300000E-01 2.5563700000E-01 2.5563700000E-01
znucl 1.00000 1.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 11.9 wall= 15.0
================================================================================
Calculation completed.
.Delivered 683 WARNINGs and 249 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.9 wall= 15.0
Reference in New Issue View Git Blame Copy Permalink