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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h29 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t08_MPI4/t08.abi
- output file -> t08_MPI4.abo
- root for input files -> t08_MPI4i
- root for output files -> t08_MPI4o
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 = 5
mpw = 78 nfft = 1728 nkpt = 20
nimage = 7
================================================================================
P This job should need less than 1.021 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 = 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 = 5
mpw = 78 nfft = 1728 nkpt = 20
nimage = 7
================================================================================
P This job should need less than 1.021 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 = 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 = 5
mpw = 78 nfft = 1728 nkpt = 20
nimage = 7
================================================================================
P This job should need less than 1.021 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
autoparal 1
chksymbreak 0
dynimage 0 1 1 1 1 1 0
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
fxcartfactor 1.00000000E+01
iatfix 1
imgmov 2
jdtset 1 2 3
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 5
natfix 1
natom 2
nband 1
ndtset 3
ndynimage 5
ngfft 12 12 12
nimage 7
nkpt 20
- np_spkpt 4
nstep 20
nsym 2
ntimimage 10
ntypat 2
occ 2.000000
optforces 1
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtvolimg1 0
prtvolimg2 1
prtvolimg3 2
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
tolimg 1.00000000E-05 Hartree
typat 1 2
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
5.3514315244E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6445448266E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581288E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.2307714311E-01 4.0583182222E-01 4.0583182222E-01
xangst_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0523884733E+00 4.0583182222E-01 4.0583182222E-01
xangst_7img1 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
5.3514315244E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6445448266E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581288E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.2307714311E-01 4.0583182222E-01 4.0583182222E-01
xangst_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0523884733E+00 4.0583182222E-01 4.0583182222E-01
xangst_7img2 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
5.3514315244E-01 4.0583182222E-01 4.0583182222E-01
xangst_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6445448266E-01 4.0583182222E-01 4.0583182222E-01
xangst_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581288E-01 4.0583182222E-01 4.0583182222E-01
xangst_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.2307714311E-01 4.0583182222E-01 4.0583182222E-01
xangst_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0523884733E+00 4.0583182222E-01 4.0583182222E-01
xangst_7img3 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
1.0112740000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2556370000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7443630000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9887260000E+00 7.6691100000E-01 7.6691100000E-01
xcart_7img1 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
1.0112740000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2556370000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7443630000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9887260000E+00 7.6691100000E-01 7.6691100000E-01
xcart_7img2 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
1.0112740000E+00 7.6691100000E-01 7.6691100000E-01
xcart_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2556370000E+00 7.6691100000E-01 7.6691100000E-01
xcart_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000000E+00 7.6691100000E-01 7.6691100000E-01
xcart_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7443630000E+00 7.6691100000E-01 7.6691100000E-01
xcart_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9887260000E+00 7.6691100000E-01 7.6691100000E-01
xcart_7img3 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
3.3709133333E-01 2.5563700000E-01 2.5563700000E-01
xred_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.1854566667E-01 2.5563700000E-01 2.5563700000E-01
xred_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.8145433333E-01 2.5563700000E-01 2.5563700000E-01
xred_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6290866667E-01 2.5563700000E-01 2.5563700000E-01
xred_7img1 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
3.3709133333E-01 2.5563700000E-01 2.5563700000E-01
xred_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.1854566667E-01 2.5563700000E-01 2.5563700000E-01
xred_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.8145433333E-01 2.5563700000E-01 2.5563700000E-01
xred_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6290866667E-01 2.5563700000E-01 2.5563700000E-01
xred_7img2 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
3.3709133333E-01 2.5563700000E-01 2.5563700000E-01
xred_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.1854566667E-01 2.5563700000E-01 2.5563700000E-01
xred_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 2.5563700000E-01 2.5563700000E-01
xred_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.8145433333E-01 2.5563700000E-01 2.5563700000E-01
xred_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6290866667E-01 2.5563700000E-01 2.5563700000E-01
xred_7img3 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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, 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)
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 1/ 7
--------------------------------------------------------------------------------
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 -4.392E-12 1.464E-14 6.182E-12 6.648E-07 2.370E-06
ETOT 6 -1.0614840094725 -1.110E-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: -1.110E-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 0.00012149992215 0.00012150004811 0.00012150004811
2 -0.00012149992215 -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 : -1.06148400947252E+00
total_energy_eV : -2.88844488430087E+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
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
--------------------------------------------------------------------------------
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 -1.0576668821163 -1.058E+00 1.169E-06 1.163E+00 2.357E-02 2.357E-02
ETOT 2 -1.0586695740819 -1.003E-03 6.939E-10 5.301E-03 3.404E-03 2.017E-02
ETOT 3 -1.0586712359544 -1.662E-06 7.894E-09 4.774E-05 1.528E-04 2.001E-02
ETOT 4 -1.0586712492410 -1.329E-08 6.715E-11 1.121E-08 2.169E-05 1.999E-02
ETOT 5 -1.0586712492436 -2.603E-12 9.779E-15 3.046E-12 6.128E-07 1.999E-02
ETOT 6 -1.0586712492436 -8.882E-16 5.524E-18 1.992E-15 6.239E-09 1.999E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.239E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.72718824E-03 sigma(3 2)= 3.09264953E-04
sigma(2 2)= -5.34033328E-03 sigma(3 1)= 3.69964553E-04
sigma(3 3)= -5.34033328E-03 sigma(2 1)= 3.69964553E-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: -8.882E-16, res2: 1.992E-15, residm: 5.524E-18, diffor: 6.239E-09, }
etotal : -1.05867125E+00
entropy : 0.00000000E+00
fermie : 2.92201803E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.72718824E-03, 3.69964553E-04, 3.69964553E-04, ]
- [ 3.69964553E-04, -5.34033328E-03, 3.09264953E-04, ]
- [ 3.69964553E-04, 3.09264953E-04, -5.34033328E-03, ]
pressure_GPa: 1.5110E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3709E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.99916255E-02, 1.61443399E-02, 1.61443399E-02, ]
- [ -1.99916255E-02, -1.61443399E-02, -1.61443399E-02, ]
force_length_stats: {min: 3.03470676E-02, max: 3.03470676E-02, mean: 3.03470676E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39840369
2 2.00000 2.41108876
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.759E-19; max= 55.237E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.337091333333 0.255637000000 0.255637000000
rms dE/dt= 5.2563E-02; max dE/dt= 5.9975E-02; dE/dt below (all hartree)
1 -0.059974876555 -0.048433019604 -0.048433019604
2 0.059974876654 0.048433019626 0.048433019626
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.53514315243964 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.01999162553477 0.01614433987155 0.01614433987155
2 -0.01999162553477 -0.01614433987155 -0.01614433987155
frms,max,avg= 1.7520888E-02 1.9991626E-02 -1.655E-11 -3.697E-12 -3.697E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 1.02801063156445 0.83017526507157 0.83017526507157
2 -1.02801063156445 -0.83017526507157 -0.83017526507157
frms,max,avg= 9.0096019E-01 1.0280106E+00 -8.510E-10 -1.901E-10 -1.901E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29220 Average Vxc (hartree)= -0.45361
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43659
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 : 1.33743320011367E+00
hartree : 8.14007918575815E-02
xc : -7.79045322109745E-01
Ewald energy : -1.07924186771159E+00
psp_core : 6.22030071870939E-03
local_psp : -6.25438352112183E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05867124924356E+00
total_energy_eV : -2.88079097447122E+01
band_energy : -1.43446670601426E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.72718824E-03 sigma(3 2)= 3.09264953E-04
sigma(2 2)= -5.34033328E-03 sigma(3 1)= 3.69964553E-04
sigma(3 3)= -5.34033328E-03 sigma(2 1)= 3.69964553E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5110E+02 GPa]
- sigma(1 1)= -1.39078656E+02 sigma(3 2)= 9.09888752E+00
- sigma(2 2)= -1.57118003E+02 sigma(3 1)= 1.08847311E+01
- sigma(3 3)= -1.57118003E+02 sigma(2 1)= 1.08847311E+01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
--------------------------------------------------------------------------------
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 -1.0530117012942 -1.053E+00 2.748E-06 6.635E-01 2.085E-02 2.085E-02
ETOT 2 -1.0535158967535 -5.042E-04 2.718E-10 4.442E-03 2.242E-03 1.880E-02
ETOT 3 -1.0535178385693 -1.942E-06 1.082E-08 1.700E-05 1.304E-04 1.884E-02
ETOT 4 -1.0535178432613 -4.692E-09 3.037E-11 8.405E-09 8.680E-06 1.883E-02
ETOT 5 -1.0535178432638 -2.592E-12 1.522E-14 2.098E-12 5.727E-07 1.883E-02
ETOT 6 -1.0535178432638 1.332E-15 6.374E-18 2.229E-15 6.372E-09 1.883E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.372E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.81563843E-03 sigma(3 2)= 3.60681305E-04
sigma(2 2)= -5.38029216E-03 sigma(3 1)= 3.47253732E-04
sigma(3 3)= -5.38029216E-03 sigma(2 1)= 3.47253732E-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: 1.332E-15, res2: 2.229E-15, residm: 6.374E-18, diffor: 6.372E-09, }
etotal : -1.05351784E+00
entropy : 0.00000000E+00
fermie : 3.12670385E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.81563843E-03, 3.47253732E-04, 3.47253732E-04, ]
- [ 3.47253732E-04, -5.38029216E-03, 3.60681305E-04, ]
- [ 3.47253732E-04, 3.60681305E-04, -5.38029216E-03, ]
pressure_GPa: 1.4295E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.1855E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.84718263E-02, 1.88335961E-02, 1.88335961E-02, ]
- [ -1.84718263E-02, -1.88335961E-02, -1.88335961E-02, ]
force_length_stats: {min: 3.24132233E-02, max: 3.24132233E-02, mean: 3.24132233E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39929872
2 2.00000 2.41555819
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.782E-19; max= 63.741E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.418545666667 0.255637000000 0.255637000000
rms dE/dt= 5.6141E-02; max dE/dt= 5.6501E-02; dE/dt below (all hartree)
1 -0.055415478837 -0.056500788140 -0.056500788140
2 0.055415478876 0.056500788169 0.056500788169
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.66445448266232 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 0.01847182628539 0.01883359605142 0.01883359605142
2 -0.01847182628539 -0.01883359605142 -0.01883359605142
frms,max,avg= 1.8713783E-02 1.8833596E-02 -6.526E-12 -4.778E-12 -4.778E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.94985941852312 0.96846236629307 0.96846236629307
2 -0.94985941852312 -0.96846236629307 -0.96846236629307
frms,max,avg= 9.6230134E-01 9.6846237E-01 -3.356E-10 -2.457E-10 -2.457E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31267 Average Vxc (hartree)= -0.45677
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43186
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 : 1.29233041199917E+00
hartree : 6.29510319967840E-02
xc : -7.67685902220419E-01
Ewald energy : -1.11446879939629E+00
psp_core : 6.22030071870939E-03
local_psp : -5.32864886361797E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05351784326384E+00
total_energy_eV : -2.86676784364117E+01
band_energy : -1.17866898106226E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.81563843E-03 sigma(3 2)= 3.60681305E-04
sigma(2 2)= -5.38029216E-03 sigma(3 1)= 3.47253732E-04
sigma(3 3)= -5.38029216E-03 sigma(2 1)= 3.47253732E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4295E+02 GPa]
- sigma(1 1)= -1.12259940E+02 sigma(3 2)= 1.06116086E+01
- sigma(2 2)= -1.58293634E+02 sigma(3 1)= 1.02165558E+01
- sigma(3 3)= -1.58293634E+02 sigma(2 1)= 1.02165558E+01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
--------------------------------------------------------------------------------
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 -1.0507457230378 -1.051E+00 3.084E-06 4.770E-01 1.749E-02 1.749E-02
ETOT 2 -1.0510585442106 -3.128E-04 1.905E-10 4.350E-03 7.987E-04 1.828E-02
ETOT 3 -1.0510607149979 -2.171E-06 1.236E-08 6.387E-06 6.198E-05 1.835E-02
ETOT 4 -1.0510607165070 -1.509E-09 1.467E-11 2.380E-09 1.647E-06 1.834E-02
ETOT 5 -1.0510607165075 -5.422E-13 1.033E-15 1.272E-12 3.856E-07 1.834E-02
At SCF step 5, forces are converged :
for the second time, max diff in force= 3.856E-07 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.44500380E-03 sigma(3 2)= 3.40959761E-04
sigma(2 2)= -5.44431532E-03 sigma(3 1)= -6.26573959E-12
sigma(3 3)= -5.44431532E-03 sigma(2 1)= -6.26573959E-12
--- !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: -5.422E-13, res2: 1.272E-12, residm: 1.033E-15, diffor: 3.856E-07, }
etotal : -1.05106072E+00
entropy : 0.00000000E+00
fermie : 3.16430347E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.44500380E-03, -6.26573959E-12, -6.26573959E-12, ]
- [ -6.26573959E-12, -5.44431532E-03, 3.40959761E-04, ]
- [ -6.26573959E-12, 3.40959761E-04, -5.44431532E-03, ]
pressure_GPa: 1.4057E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.54460911E-10, 1.83437823E-02, 1.83437823E-02, ]
- [ 1.54460911E-10, -1.83437823E-02, -1.83437823E-02, ]
force_length_stats: {min: 2.59420257E-02, max: 2.59420257E-02, mean: 2.59420257E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39994027
2 2.00000 2.41290507
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.494E-17; max= 10.333E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.255637000000 0.255637000000
rms dE/dt= 4.4933E-02; max dE/dt= 5.5031E-02; dE/dt below (all hartree)
1 0.000000000476 -0.055031346706 -0.055031346706
2 -0.000000000451 0.055031346885 0.055031346885
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581288500 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.00000000015446 0.01834378226516 0.01834378226516
2 0.00000000015446 -0.01834378226516 -0.01834378226516
frms,max,avg= 1.4977636E-02 1.8343782E-02 -4.251E-12 -2.974E-11 -2.974E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000794270 0.94327513082333 0.94327513082333
2 0.00000000794270 -0.94327513082333 -0.94327513082333
frms,max,avg= 7.7018092E-01 9.4327513E-01 -2.186E-10 -1.529E-09 -1.529E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31643 Average Vxc (hartree)= -0.45798
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43056
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 : 1.27554032970998E+00
hartree : 5.59485709157453E-02
xc : -7.63352398131762E-01
Ewald energy : -1.12663148189956E+00
psp_core : 6.22030071870939E-03
local_psp : -4.98786037820618E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05106071650750E+00
total_energy_eV : -2.86008166170523E+01
band_energy : -1.08857534308889E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.44500380E-03 sigma(3 2)= 3.40959761E-04
sigma(2 2)= -5.44431532E-03 sigma(3 1)= -6.26573959E-12
sigma(3 3)= -5.44431532E-03 sigma(2 1)= -6.26573959E-12
-Cartesian components of stress tensor (GPa) [Pressure= 1.4057E+02 GPa]
- sigma(1 1)= -1.01355494E+02 sigma(3 2)= 1.00313808E+01
- sigma(2 2)= -1.60177260E+02 sigma(3 1)= -1.84344392E-07
- sigma(3 3)= -1.60177260E+02 sigma(2 1)= -1.84344392E-07
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
--------------------------------------------------------------------------------
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 -1.0530120454706 -1.053E+00 1.873E-06 6.634E-01 2.084E-02 2.084E-02
ETOT 2 -1.0535158950829 -5.038E-04 2.708E-10 4.444E-03 2.231E-03 1.880E-02
ETOT 3 -1.0535178385755 -1.943E-06 1.084E-08 1.699E-05 1.305E-04 1.884E-02
ETOT 4 -1.0535178432613 -4.686E-09 3.039E-11 8.389E-09 8.672E-06 1.883E-02
ETOT 5 -1.0535178432638 -2.587E-12 1.522E-14 2.102E-12 5.727E-07 1.883E-02
ETOT 6 -1.0535178432638 6.661E-16 6.452E-18 2.272E-15 6.338E-09 1.883E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.338E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.81563843E-03 sigma(3 2)= 3.60681305E-04
sigma(2 2)= -5.38029216E-03 sigma(3 1)= -3.47253732E-04
sigma(3 3)= -5.38029216E-03 sigma(2 1)= -3.47253732E-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: 6.661E-16, res2: 2.272E-15, residm: 6.452E-18, diffor: 6.338E-09, }
etotal : -1.05351784E+00
entropy : 0.00000000E+00
fermie : 3.12670385E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.81563843E-03, -3.47253732E-04, -3.47253732E-04, ]
- [ -3.47253732E-04, -5.38029216E-03, 3.60681305E-04, ]
- [ -3.47253732E-04, 3.60681305E-04, -5.38029216E-03, ]
pressure_GPa: 1.4295E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.8145E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.84718263E-02, 1.88335961E-02, 1.88335961E-02, ]
- [ 1.84718263E-02, -1.88335961E-02, -1.88335961E-02, ]
force_length_stats: {min: 3.24132233E-02, max: 3.24132233E-02, mean: 3.24132233E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39929872
2 2.00000 2.41555819
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.182E-19; max= 64.518E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.581454333333 0.255637000000 0.255637000000
rms dE/dt= 5.6141E-02; max dE/dt= 5.6501E-02; dE/dt below (all hartree)
1 0.055415478881 -0.056500788183 -0.056500788183
2 -0.055415478841 0.056500788131 0.056500788131
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92307714310768 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.01847182628695 0.01883359605237 0.01883359605237
2 0.01847182628695 -0.01883359605237 -0.01883359605237
frms,max,avg= 1.8713783E-02 1.8833596E-02 -6.709E-12 8.663E-12 8.663E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.94985941860325 0.96846236634157 0.96846236634157
2 0.94985941860325 -0.96846236634157 -0.96846236634157
frms,max,avg= 9.6230134E-01 9.6846237E-01 -3.450E-10 4.455E-10 4.455E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31267 Average Vxc (hartree)= -0.45677
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43239
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 : 1.29233041201026E+00
hartree : 6.29510320002772E-02
xc : -7.67685902222735E-01
Ewald energy : -1.11446879939629E+00
psp_core : 6.22030071870939E-03
local_psp : -5.32864886374058E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05351784326384E+00
total_energy_eV : -2.86676784364117E+01
band_energy : -1.17866898145262E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.81563843E-03 sigma(3 2)= 3.60681305E-04
sigma(2 2)= -5.38029216E-03 sigma(3 1)= -3.47253732E-04
sigma(3 3)= -5.38029216E-03 sigma(2 1)= -3.47253732E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4295E+02 GPa]
- sigma(1 1)= -1.12259940E+02 sigma(3 2)= 1.06116086E+01
- sigma(2 2)= -1.58293634E+02 sigma(3 1)= -1.02165558E+01
- sigma(3 3)= -1.58293634E+02 sigma(2 1)= -1.02165558E+01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
--------------------------------------------------------------------------------
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 -1.0576673456255 -1.058E+00 7.957E-07 1.163E+00 2.356E-02 2.356E-02
ETOT 2 -1.0586695725689 -1.002E-03 6.912E-10 5.304E-03 3.396E-03 2.017E-02
ETOT 3 -1.0586712359639 -1.663E-06 7.901E-09 4.772E-05 1.529E-04 2.001E-02
ETOT 4 -1.0586712492410 -1.328E-08 6.717E-11 1.120E-08 2.168E-05 1.999E-02
ETOT 5 -1.0586712492436 -2.603E-12 9.738E-15 3.036E-12 6.130E-07 1.999E-02
ETOT 6 -1.0586712492436 2.220E-16 5.520E-18 1.934E-15 6.214E-09 1.999E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.214E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.72718824E-03 sigma(3 2)= 3.09264953E-04
sigma(2 2)= -5.34033328E-03 sigma(3 1)= -3.69964553E-04
sigma(3 3)= -5.34033328E-03 sigma(2 1)= -3.69964553E-04
--- !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: 2.220E-16, res2: 1.934E-15, residm: 5.520E-18, diffor: 6.214E-09, }
etotal : -1.05867125E+00
entropy : 0.00000000E+00
fermie : 2.92201803E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.72718824E-03, -3.69964553E-04, -3.69964553E-04, ]
- [ -3.69964553E-04, -5.34033328E-03, 3.09264953E-04, ]
- [ -3.69964553E-04, 3.09264953E-04, -5.34033328E-03, ]
pressure_GPa: 1.5110E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6291E-01, 2.5564E-01, 2.5564E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.99916255E-02, 1.61443399E-02, 1.61443399E-02, ]
- [ 1.99916255E-02, -1.61443399E-02, -1.61443399E-02, ]
force_length_stats: {min: 3.03470676E-02, max: 3.03470676E-02, mean: 3.03470676E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39840369
2 2.00000 2.41108876
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.301E-19; max= 55.198E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.662908666667 0.255637000000 0.255637000000
rms dE/dt= 5.2563E-02; max dE/dt= 5.9975E-02; dE/dt below (all hartree)
1 0.059974876615 -0.048433019632 -0.048433019632
2 -0.059974876641 0.048433019606 0.048433019606
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05238847333036 0.40583182221697 0.40583182221697
cartesian forces (hartree/bohr) at end:
1 -0.01999162554265 0.01614433987291 0.01614433987291
2 0.01999162554265 -0.01614433987291 -0.01614433987291
frms,max,avg= 1.7520888E-02 1.9991626E-02 4.406E-12 4.274E-12 4.274E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.02801063196930 0.83017526514178 0.83017526514178
2 1.02801063196930 -0.83017526514178 -0.83017526514178
frms,max,avg= 9.0096019E-01 1.0280106E+00 2.266E-10 2.198E-10 2.198E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.29220 Average Vxc (hartree)= -0.45361
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43750
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 : 1.33743320012213E+00
hartree : 8.14007918600847E-02
xc : -7.79045322111398E-01
Ewald energy : -1.07924186771160E+00
psp_core : 6.22030071870939E-03
local_psp : -6.25438352121486E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05867124924356E+00
total_energy_eV : -2.88079097447122E+01
band_energy : -1.43446670613769E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.72718824E-03 sigma(3 2)= 3.09264953E-04
sigma(2 2)= -5.34033328E-03 sigma(3 1)= -3.69964553E-04
sigma(3 3)= -5.34033328E-03 sigma(2 1)= -3.69964553E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5110E+02 GPa]
- sigma(1 1)= -1.39078656E+02 sigma(3 2)= 9.09888753E+00
- sigma(2 2)= -1.57118003E+02 sigma(3 1)= -1.08847311E+01
- sigma(3 3)= -1.57118003E+02 sigma(2 1)= -1.08847311E+01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 7/ 7
--------------------------------------------------------------------------------
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: 7, }
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 2.220E-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: 7, }
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: 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: 7, }
comment : Components of total free energy in Hartree
kinetic : 1.39869327659640E+00
hartree : 1.05641568135704E-01
xc : -7.93850350853779E-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
------------------------------------------------------------
STRING METHOD:
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
--------------------------------------------------------------------------------
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: 2, 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 -1.0574130145305 -1.057E+00 7.795E-07 1.217E+00 4.640E-02 4.640E-02
ETOT 2 -1.0574960758514 -8.306E-05 1.122E-10 1.612E-03 3.829E-03 4.455E-02
ETOT 3 -1.0574963792161 -3.034E-07 1.959E-09 9.876E-06 2.248E-04 4.441E-02
ETOT 4 -1.0574963815608 -2.345E-09 6.540E-12 2.596E-08 1.293E-05 4.440E-02
ETOT 5 -1.0574963815701 -9.364E-12 7.694E-14 5.574E-11 3.682E-07 4.440E-02
ETOT 6 -1.0574963815702 -1.221E-14 4.929E-17 2.020E-13 1.051E-08 4.440E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.051E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.09977236E-03 sigma(3 2)= -7.32098878E-04
sigma(2 2)= -6.25302574E-03 sigma(3 1)= -1.02498614E-03
sigma(3 3)= -6.25302574E-03 sigma(2 1)= -1.02498614E-03
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, 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: -1.221E-14, res2: 2.020E-13, residm: 4.929E-17, diffor: 1.051E-08, }
etotal : -1.05749638E+00
entropy : 0.00000000E+00
fermie : 2.24337943E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.09977236E-03, -1.02498614E-03, -1.02498614E-03, ]
- [ -1.02498614E-03, -6.25302574E-03, -7.32098878E-04, ]
- [ -1.02498614E-03, -7.32098878E-04, -6.25302574E-03, ]
pressure_GPa: 1.9227E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 2.8944E-01, 1.9457E-01, 1.9457E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.44027209E-02, -3.27726435E-02, -3.27726435E-02, ]
- [ 4.44027209E-02, 3.27726435E-02, 3.27726435E-02, ]
force_length_stats: {min: 6.41848420E-02, max: 6.41848420E-02, mean: 6.41848420E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40382411
2 2.00000 2.46777941
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.517E-18; max= 49.287E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.289437478266 0.194568573410 0.194568573410
rms dE/dt= 1.1117E-01; max dE/dt= 1.3321E-01; dE/dt below (all hartree)
1 0.133208163081 0.098317929879 0.098317929879
2 -0.133208162299 -0.098317931208 -0.098317931208
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.45949115043034 0.30888376366904 0.30888376366904
cartesian forces (hartree/bohr) at end:
1 -0.04440272089670 -0.03277264351443 -0.03277264351443
2 0.04440272089670 0.03277264351443 0.03277264351443
frms,max,avg= 3.7057136E-02 4.4402721E-02 -1.304E-10 2.216E-10 2.216E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.28327951985689 -1.68523694577540 -1.68523694577540
2 2.28327951985689 1.68523694577540 1.68523694577540
frms,max,avg= 1.9055544E+00 2.2832795E+00 -6.706E-09 1.139E-08 1.139E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.22434 Average Vxc (hartree)= -0.44530
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45515
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.46489018462888E+00
hartree : 1.30955510695587E-01
xc : -8.09170293231611E-01
Ewald energy : -9.58493034143730E-01
psp_core : 6.22030071870939E-03
local_psp : -8.91899050237984E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05749638157015E+00
total_energy_eV : -2.87759399694665E+01
band_energy : -2.23146608876081E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.09977236E-03 sigma(3 2)= -7.32098878E-04
sigma(2 2)= -6.25302574E-03 sigma(3 1)= -1.02498614E-03
sigma(3 3)= -6.25302574E-03 sigma(2 1)= -1.02498614E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.9227E+02 GPa]
- sigma(1 1)= -2.08882479E+02 sigma(3 2)= -2.15390890E+01
- sigma(2 2)= -1.83970338E+02 sigma(3 1)= -3.01561283E+01
- sigma(3 3)= -1.83970338E+02 sigma(2 1)= -3.01561283E+01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
--------------------------------------------------------------------------------
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: 2, 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 -1.0596233758258 -1.060E+00 1.754E-06 1.114E+00 1.356E-02 1.356E-02
ETOT 2 -1.0596624806148 -3.910E-05 3.201E-11 1.472E-03 5.846E-03 1.443E-02
ETOT 3 -1.0596627766086 -2.960E-07 2.385E-09 9.405E-06 2.337E-04 1.447E-02
ETOT 4 -1.0596627788141 -2.206E-09 5.438E-12 2.714E-08 1.429E-05 1.447E-02
ETOT 5 -1.0596627788257 -1.164E-11 1.297E-13 6.625E-11 2.273E-07 1.447E-02
ETOT 6 -1.0596627788257 -3.153E-14 3.102E-16 3.436E-13 1.314E-08 1.447E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.314E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.59172928E-03 sigma(3 2)= 1.02370759E-04
sigma(2 2)= -5.71748287E-03 sigma(3 1)= 1.89880107E-04
sigma(3 3)= -5.71748287E-03 sigma(2 1)= 1.89880107E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, 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: -3.153E-14, res2: 3.436E-13, residm: 3.102E-16, diffor: 1.314E-08, }
etotal : -1.05966278E+00
entropy : 0.00000000E+00
fermie : 2.76049739E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.59172928E-03, 1.89880107E-04, 1.89880107E-04, ]
- [ 1.89880107E-04, -5.71748287E-03, 1.02370759E-04, ]
- [ 1.89880107E-04, 1.02370759E-04, -5.71748287E-03, ]
pressure_GPa: 1.5717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0061E-01, 1.9398E-01, 1.9398E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.44715398E-02, 7.57367177E-03, 7.57367177E-03, ]
- [ -1.44715398E-02, -7.57367177E-03, -7.57367177E-03, ]
force_length_stats: {min: 1.80040682E-02, max: 1.80040682E-02, mean: 1.80040682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43682408
2 2.00000 2.48584136
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.089E-17; max= 31.021E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.400610120643 0.193983714873 0.193983714873
rms dE/dt= 3.1184E-02; max dE/dt= 4.3415E-02; dE/dt below (all hartree)
1 -0.043414618123 -0.022721015873 -0.022721015873
2 0.043414620675 0.022721014734 0.022721014734
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.63598123612369 0.30795528224487 0.30795528224487
cartesian forces (hartree/bohr) at end:
1 0.01447153979970 0.00757367176794 0.00757367176794
2 -0.01447153979970 -0.00757367176794 -0.00757367176794
frms,max,avg= 1.0394654E-02 1.4471540E-02 -4.252E-10 1.898E-10 1.898E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.74415643406878 0.38945382824804 0.38945382824804
2 -0.74415643406878 -0.38945382824804 -0.38945382824804
frms,max,avg= 5.3451454E-01 7.4415643E-01 -2.187E-08 9.759E-09 9.759E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27605 Average Vxc (hartree)= -0.45185
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44278
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.35552085079993E+00
hartree : 9.00019659199076E-02
xc : -7.84116658258846E-01
Ewald energy : -1.05284077224637E+00
psp_core : 6.22030071870939E-03
local_psp : -6.74448465759064E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05966277882574E+00
total_energy_eV : -2.88348906367814E+01
band_energy : -1.63863582551035E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.59172928E-03 sigma(3 2)= 1.02370759E-04
sigma(2 2)= -5.71748287E-03 sigma(3 1)= 1.89880107E-04
sigma(3 3)= -5.71748287E-03 sigma(2 1)= 1.89880107E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5717E+02 GPa]
- sigma(1 1)= -1.35093317E+02 sigma(3 2)= 3.01185120E+00
- sigma(2 2)= -1.68214125E+02 sigma(3 1)= 5.58646467E+00
- sigma(3 3)= -1.68214125E+02 sigma(2 1)= 5.58646467E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
--------------------------------------------------------------------------------
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: 2, 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 -1.0565332691506 -1.057E+00 2.522E-06 1.132E+00 4.076E-03 4.076E-03
ETOT 2 -1.0565606682525 -2.740E-05 1.193E-11 1.473E-03 6.753E-03 1.083E-02
ETOT 3 -1.0565609588105 -2.906E-07 2.343E-09 1.012E-05 2.426E-04 1.107E-02
ETOT 4 -1.0565609612776 -2.467E-09 5.679E-12 2.598E-08 1.414E-05 1.109E-02
ETOT 5 -1.0565609612887 -1.109E-11 1.269E-13 5.841E-11 1.897E-07 1.109E-02
ETOT 6 -1.0565609612887 -4.086E-14 4.515E-16 3.894E-13 1.558E-08 1.109E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.558E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.72342589E-03 sigma(3 2)= 1.68190230E-04
sigma(2 2)= -5.76906848E-03 sigma(3 1)= -1.74172863E-13
sigma(3 3)= -5.76906848E-03 sigma(2 1)= -1.74172863E-13
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, 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: -4.086E-14, res2: 3.894E-13, residm: 4.515E-16, diffor: 1.558E-08, }
etotal : -1.05656096E+00
entropy : 0.00000000E+00
fermie : 2.89267211E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.72342589E-03, -1.74172863E-13, -1.74172863E-13, ]
- [ -1.74172863E-13, -5.76906848E-03, 1.68190230E-04, ]
- [ -1.74172863E-13, 1.68190230E-04, -5.76906848E-03, ]
pressure_GPa: 1.4967E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.9449E-01, 1.9449E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.34551929E-11, 1.10860526E-02, 1.10860526E-02, ]
- [ 1.34551929E-11, -1.10860526E-02, -1.10860526E-02, ]
force_length_stats: {min: 1.56780459E-02, max: 1.56780459E-02, mean: 1.56780459E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44972329
2 2.00000 2.46994605
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.887E-17; max= 45.149E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000047 0.194491059116 0.194491059116
rms dE/dt= 2.7155E-02; max dE/dt= 3.3258E-02; dE/dt below (all hartree)
1 0.000000000041 -0.033258158482 -0.033258158482
2 -0.000000000039 0.033258157027 0.033258157027
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581295902 0.30876070727638 0.30876070727638
cartesian forces (hartree/bohr) at end:
1 -0.00000000001346 0.01108605258476 0.01108605258476
2 0.00000000001346 -0.01108605258476 -0.01108605258476
frms,max,avg= 9.0517240E-03 1.1086053E-02 -3.373E-13 2.424E-10 2.424E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000069189 0.57006769656573 0.57006769656573
2 0.00000000069189 -0.57006769656573 -0.57006769656573
frms,max,avg= 4.6545833E-01 5.7006770E-01 -1.735E-11 1.247E-08 1.247E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.28927 Average Vxc (hartree)= -0.45425
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43959
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.31737924300703E+00
hartree : 7.52103802049444E-02
xc : -7.74981701372348E-01
Ewald energy : -1.08071338544696E+00
psp_core : 6.22030071870939E-03
local_psp : -5.99675798400069E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05656096128870E+00
total_energy_eV : -2.87504858891173E+01
band_energy : -1.44744354275731E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.72342589E-03 sigma(3 2)= 1.68190230E-04
sigma(2 2)= -5.76906848E-03 sigma(3 1)= -1.74172863E-13
sigma(3 3)= -5.76906848E-03 sigma(2 1)= -1.74172863E-13
-Cartesian components of stress tensor (GPa) [Pressure= 1.4967E+02 GPa]
- sigma(1 1)= -1.09546953E+02 sigma(3 2)= 4.94832658E+00
- sigma(2 2)= -1.69731826E+02 sigma(3 1)= -5.12434167E-09
- sigma(3 3)= -1.69731826E+02 sigma(2 1)= -5.12434167E-09
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
--------------------------------------------------------------------------------
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: 2, 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 -1.0596233931872 -1.060E+00 1.629E-06 1.114E+00 1.355E-02 1.355E-02
ETOT 2 -1.0596624794171 -3.909E-05 3.032E-11 1.473E-03 5.848E-03 1.443E-02
ETOT 3 -1.0596627766108 -2.972E-07 2.401E-09 9.406E-06 2.337E-04 1.447E-02
ETOT 4 -1.0596627788161 -2.205E-09 5.510E-12 2.730E-08 1.429E-05 1.447E-02
ETOT 5 -1.0596627788279 -1.174E-11 1.301E-13 6.694E-11 2.289E-07 1.447E-02
ETOT 6 -1.0596627788279 -2.864E-14 3.116E-16 3.441E-13 1.316E-08 1.447E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.316E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.59172928E-03 sigma(3 2)= 1.02370759E-04
sigma(2 2)= -5.71748287E-03 sigma(3 1)= -1.89880107E-04
sigma(3 3)= -5.71748287E-03 sigma(2 1)= -1.89880107E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, 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: -2.864E-14, res2: 3.441E-13, residm: 3.116E-16, diffor: 1.316E-08, }
etotal : -1.05966278E+00
entropy : 0.00000000E+00
fermie : 2.76049739E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.59172928E-03, -1.89880107E-04, -1.89880107E-04, ]
- [ -1.89880107E-04, -5.71748287E-03, 1.02370759E-04, ]
- [ -1.89880107E-04, 1.02370759E-04, -5.71748287E-03, ]
pressure_GPa: 1.5717E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9939E-01, 1.9398E-01, 1.9398E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.44715398E-02, 7.57367177E-03, 7.57367177E-03, ]
- [ 1.44715398E-02, -7.57367177E-03, -7.57367177E-03, ]
force_length_stats: {min: 1.80040682E-02, max: 1.80040682E-02, mean: 1.80040682E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43682408
2 2.00000 2.48584136
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.137E-17; max= 31.162E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.599389879403 0.193983714869 0.193983714869
rms dE/dt= 3.1184E-02; max dE/dt= 4.3415E-02; dE/dt below (all hartree)
1 0.043414618116 -0.022721015871 -0.022721015871
2 -0.043414620661 0.022721014740 0.022721014740
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.95155038971893 0.30795528223824 0.30795528223824
cartesian forces (hartree/bohr) at end:
1 -0.01447153979609 0.00757367176844 0.00757367176844
2 0.01447153979609 -0.00757367176844 -0.00757367176844
frms,max,avg= 1.0394654E-02 1.4471540E-02 4.241E-10 1.886E-10 1.886E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.74415643388327 0.38945382827364 0.38945382827364
2 0.74415643388327 -0.38945382827364 -0.38945382827364
frms,max,avg= 5.3451454E-01 7.4415643E-01 2.181E-08 9.696E-09 9.696E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27605 Average Vxc (hartree)= -0.45185
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44343
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.35552085084191E+00
hartree : 9.00019659349808E-02
xc : -7.84116658268310E-01
Ewald energy : -1.05284077221703E+00
psp_core : 6.22030071870939E-03
local_psp : -6.74448465838173E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05966277882791E+00
total_energy_eV : -2.88348906368406E+01
band_energy : -1.63863582615952E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.59172928E-03 sigma(3 2)= 1.02370759E-04
sigma(2 2)= -5.71748287E-03 sigma(3 1)= -1.89880107E-04
sigma(3 3)= -5.71748287E-03 sigma(2 1)= -1.89880107E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5717E+02 GPa]
- sigma(1 1)= -1.35093317E+02 sigma(3 2)= 3.01185120E+00
- sigma(2 2)= -1.68214125E+02 sigma(3 1)= -5.58646467E+00
- sigma(3 3)= -1.68214125E+02 sigma(2 1)= -5.58646467E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
--------------------------------------------------------------------------------
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: 2, 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 -1.0574130034253 -1.057E+00 4.807E-07 1.217E+00 4.640E-02 4.640E-02
ETOT 2 -1.0574960744628 -8.307E-05 1.091E-10 1.614E-03 3.830E-03 4.455E-02
ETOT 3 -1.0574963792132 -3.048E-07 1.981E-09 9.877E-06 2.248E-04 4.441E-02
ETOT 4 -1.0574963815560 -2.343E-09 6.542E-12 2.608E-08 1.293E-05 4.440E-02
ETOT 5 -1.0574963815654 -9.428E-12 7.761E-14 5.614E-11 3.681E-07 4.440E-02
ETOT 6 -1.0574963815654 -1.155E-14 4.990E-17 2.029E-13 1.044E-08 4.440E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.044E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.09977236E-03 sigma(3 2)= -7.32098878E-04
sigma(2 2)= -6.25302574E-03 sigma(3 1)= 1.02498614E-03
sigma(3 3)= -6.25302574E-03 sigma(2 1)= 1.02498614E-03
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, 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: -1.155E-14, res2: 2.029E-13, residm: 4.990E-17, diffor: 1.044E-08, }
etotal : -1.05749638E+00
entropy : 0.00000000E+00
fermie : 2.24337943E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.09977236E-03, 1.02498614E-03, 1.02498614E-03, ]
- [ 1.02498614E-03, -6.25302574E-03, -7.32098878E-04, ]
- [ 1.02498614E-03, -7.32098878E-04, -6.25302574E-03, ]
pressure_GPa: 1.9227E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 7.1056E-01, 1.9457E-01, 1.9457E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.44027209E-02, -3.27726435E-02, -3.27726435E-02, ]
- [ -4.44027209E-02, 3.27726435E-02, 3.27726435E-02, ]
force_length_stats: {min: 6.41848421E-02, max: 6.41848421E-02, mean: 6.41848421E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40382411
2 2.00000 2.46777941
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.905E-18; max= 49.904E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.710562521763 0.194568573405 0.194568573405
rms dE/dt= 1.1117E-01; max dE/dt= 1.3321E-01; dE/dt below (all hartree)
1 -0.133208163171 0.098317929933 0.098317929933
2 0.133208162390 -0.098317931262 -0.098317931262
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.12804047538503 0.30888376366169 0.30888376366169
cartesian forces (hartree/bohr) at end:
1 0.04440272092676 -0.03277264353243 -0.03277264353243
2 -0.04440272092676 0.03277264353243 0.03277264353243
frms,max,avg= 3.7057136E-02 4.4402721E-02 1.301E-10 2.216E-10 2.216E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 2.28327952140236 -1.68523694670103 -1.68523694670103
2 -2.28327952140236 1.68523694670103 1.68523694670103
frms,max,avg= 1.9055544E+00 2.2832795E+00 6.691E-09 1.139E-08 1.139E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.22434 Average Vxc (hartree)= -0.44530
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45617
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.46489018470662E+00
hartree : 1.30955510721666E-01
xc : -8.09170293247789E-01
Ewald energy : -9.58493034103138E-01
psp_core : 6.22030071870939E-03
local_psp : -8.91899050361496E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05749638156542E+00
total_energy_eV : -2.87759399693377E+01
band_energy : -2.23146609014697E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.09977236E-03 sigma(3 2)= -7.32098878E-04
sigma(2 2)= -6.25302574E-03 sigma(3 1)= 1.02498614E-03
sigma(3 3)= -6.25302574E-03 sigma(2 1)= 1.02498614E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.9227E+02 GPa]
- sigma(1 1)= -2.08882479E+02 sigma(3 2)= -2.15390890E+01
- sigma(2 2)= -1.83970338E+02 sigma(3 1)= 3.01561283E+01
- sigma(3 3)= -1.83970338E+02 sigma(2 1)= 3.01561283E+01
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 4.028E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
--------------------------------------------------------------------------------
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: 3, 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 -1.0461239997564 -1.046E+00 3.249E-06 2.561E+00 2.867E-02 2.867E-02
ETOT 2 -1.0463312043881 -2.072E-04 2.773E-10 5.227E-03 8.626E-03 2.200E-02
ETOT 3 -1.0463325644955 -1.360E-06 1.229E-08 1.615E-05 4.381E-04 2.159E-02
ETOT 4 -1.0463325721277 -7.632E-09 5.660E-11 6.385E-08 2.124E-05 2.157E-02
ETOT 5 -1.0463325721996 -7.188E-11 1.004E-12 5.525E-10 5.806E-07 2.157E-02
ETOT 6 -1.0463325722001 -4.516E-13 3.938E-15 7.959E-13 3.405E-08 2.157E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.405E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.67679499E-03 sigma(3 2)= 4.11756872E-04
sigma(2 2)= -4.99932398E-03 sigma(3 1)= 2.65116614E-04
sigma(3 3)= -4.99932398E-03 sigma(2 1)= 2.65116614E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, 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: -4.516E-13, res2: 7.959E-13, residm: 3.938E-15, diffor: 3.405E-08, }
etotal : -1.04633257E+00
entropy : 0.00000000E+00
fermie : 3.35831403E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.67679499E-03, 2.65116614E-04, 2.65116614E-04, ]
- [ 2.65116614E-04, -4.99932398E-03, 4.11756872E-04, ]
- [ 2.65116614E-04, 4.11756872E-04, -4.99932398E-03, ]
pressure_GPa: 1.3412E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.3648E-01, 3.0657E-01, 3.0657E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.39045931E-02, 2.15708471E-02, 2.15708471E-02, ]
- [ -1.39045931E-02, -2.15708471E-02, -2.15708471E-02, ]
force_length_stats: {min: 3.35252234E-02, max: 3.35252234E-02, mean: 3.35252234E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.35302791
2 2.00000 2.40497994
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.210E-16; max= 39.377E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.436481748692 0.306574603967 0.306574603967
rms dE/dt= 5.8067E-02; max dE/dt= 6.4713E-02; dE/dt below (all hartree)
1 -0.041713781000 -0.064712544924 -0.064712544924
2 0.041713777812 0.064712537830 0.064712537830
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.69292858011956 0.48669687945488 0.48669687945488
cartesian forces (hartree/bohr) at end:
1 0.01390459313533 0.02157084712556 0.02157084712556
2 -0.01390459313533 -0.02157084712556 -0.02157084712556
frms,max,avg= 1.9355797E-02 2.1570847E-02 5.314E-10 1.182E-09 1.182E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.71500286686696 1.10921746400027 1.10921746400027
2 -0.71500286686696 -1.10921746400027 -1.10921746400027
frms,max,avg= 9.9531500E-01 1.1092175E+00 2.733E-08 6.080E-08 6.080E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.33583 Average Vxc (hartree)= -0.46038
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.42498
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.25129019799883E+00
hartree : 4.39692472714683E-02
xc : -7.56156689594553E-01
Ewald energy : -1.15369924885185E+00
psp_core : 6.22030071870939E-03
local_psp : -4.37956379742662E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.04633257220005E+00
total_energy_eV : -2.84721572673568E+01
band_energy : -8.67341720559129E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.67679499E-03 sigma(3 2)= 4.11756872E-04
sigma(2 2)= -4.99932398E-03 sigma(3 1)= 2.65116614E-04
sigma(3 3)= -4.99932398E-03 sigma(2 1)= 2.65116614E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.3412E+02 GPa]
- sigma(1 1)= -1.08175025E+02 sigma(3 2)= 1.21143034E+01
- sigma(2 2)= -1.47085165E+02 sigma(3 1)= 7.79999876E+00
- sigma(3 3)= -1.47085165E+02 sigma(2 1)= 7.79999876E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
--------------------------------------------------------------------------------
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: 3, 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 -1.0608956975633 -1.061E+00 9.740E-07 3.471E-01 7.413E-03 7.413E-03
ETOT 2 -1.0609121069546 -1.641E-05 1.575E-11 2.246E-04 5.163E-03 3.797E-03
ETOT 3 -1.0609121461080 -3.915E-08 3.352E-10 1.695E-06 1.494E-04 3.768E-03
ETOT 4 -1.0609121465385 -4.305E-10 2.584E-12 6.906E-09 5.014E-06 3.766E-03
ETOT 5 -1.0609121465408 -2.283E-12 1.135E-14 1.886E-11 1.183E-07 3.766E-03
ETOT 6 -1.0609121465408 -1.021E-14 7.303E-17 4.484E-14 8.948E-09 3.766E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.948E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.72710826E-03 sigma(3 2)= -1.20082550E-04
sigma(2 2)= -5.80880611E-03 sigma(3 1)= -1.54134374E-04
sigma(3 3)= -5.80880611E-03 sigma(2 1)= -1.54134374E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, 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: -1.021E-14, res2: 4.484E-14, residm: 7.303E-17, diffor: 8.948E-09, }
etotal : -1.06091215E+00
entropy : 0.00000000E+00
fermie : 2.53337394E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.72710826E-03, -1.54134374E-04, -1.54134374E-04, ]
- [ -1.54134374E-04, -5.80880611E-03, -1.20082550E-04, ]
- [ -1.54134374E-04, -1.20082550E-04, -5.80880611E-03, ]
pressure_GPa: 1.7010E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.5390E-01, 1.8736E-01, 1.8736E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.09614118E-03, -3.76589486E-03, -3.76589486E-03, ]
- [ 2.09614118E-03, 3.76589486E-03, 3.76589486E-03, ]
force_length_stats: {min: 5.72343744E-03, max: 5.72343744E-03, mean: 5.72343744E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42572518
2 2.00000 2.47915723
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.552E-18; max= 73.032E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.353896969702 0.187357836798 0.187357836798
rms dE/dt= 9.9133E-03; max dE/dt= 1.1298E-02; dE/dt below (all hartree)
1 0.006288425460 0.011297685108 0.011297685108
2 -0.006288421615 -0.011297684070 -0.011297684070
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.56182263166580 0.29743649125206 0.29743649125206
cartesian forces (hartree/bohr) at end:
1 -0.00209614117924 -0.00376589486307 -0.00376589486307
2 0.00209614117924 0.00376589486307 0.00376589486307
frms,max,avg= 3.3044281E-03 3.7658949E-03 -6.408E-10 -1.730E-10 -1.730E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.10778790417884 -0.19365008362408 -0.19365008362408
2 0.10778790417884 0.19365008362408 0.19365008362408
frms,max,avg= 1.6992051E-01 1.9365008E-01 -3.295E-08 -8.897E-09 -8.897E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25334 Average Vxc (hartree)= -0.44886
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44822
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.40344120216389E+00
hartree : 1.08332654699319E-01
xc : -7.95352330298148E-01
Ewald energy : -1.01298086760871E+00
psp_core : 6.22030071870939E-03
local_psp : -7.70573106215866E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06091214654081E+00
total_energy_eV : -2.88688876612585E+01
band_energy : -1.90253857156287E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.72710826E-03 sigma(3 2)= -1.20082550E-04
sigma(2 2)= -5.80880611E-03 sigma(3 1)= -1.54134374E-04
sigma(3 3)= -5.80880611E-03 sigma(2 1)= -1.54134374E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.7010E+02 GPa]
- sigma(1 1)= -1.68497314E+02 sigma(3 2)= -3.53294999E+00
- sigma(2 2)= -1.70900947E+02 sigma(3 1)= -4.53478909E+00
- sigma(3 3)= -1.70900947E+02 sigma(2 1)= -4.53478909E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
--------------------------------------------------------------------------------
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: 3, 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 -1.0584251117884 -1.058E+00 2.644E-06 3.837E-01 1.361E-03 1.361E-03
ETOT 2 -1.0584360757775 -1.096E-05 9.520E-12 3.728E-04 4.323E-03 5.684E-03
ETOT 3 -1.0584361515936 -7.582E-08 1.655E-10 2.686E-06 1.547E-04 5.838E-03
ETOT 4 -1.0584361523043 -7.107E-10 3.153E-12 7.815E-09 9.588E-06 5.848E-03
ETOT 5 -1.0584361523072 -2.909E-12 2.745E-14 2.187E-11 1.333E-07 5.848E-03
ETOT 6 -1.0584361523072 -7.327E-15 4.571E-17 7.916E-14 1.272E-08 5.848E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.272E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.11475710E-03 sigma(3 2)= 6.46700152E-05
sigma(2 2)= -5.84809327E-03 sigma(3 1)= -3.54370694E-13
sigma(3 3)= -5.84809327E-03 sigma(2 1)= -3.54370694E-13
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, 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: -7.327E-15, res2: 7.916E-14, residm: 4.571E-17, diffor: 1.272E-08, }
etotal : -1.05843615E+00
entropy : 0.00000000E+00
fermie : 2.72820251E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.11475710E-03, -3.54370694E-13, -3.54370694E-13, ]
- [ -3.54370694E-13, -5.84809327E-03, 6.46700152E-05, ]
- [ -3.54370694E-13, 6.46700152E-05, -5.84809327E-03, ]
pressure_GPa: 1.5506E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.5754E-01, 1.5754E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.19546251E-11, 5.84814648E-03, 5.84814648E-03, ]
- [ 3.19546251E-11, -5.84814648E-03, -5.84814648E-03, ]
force_length_stats: {min: 8.27052806E-03, max: 8.27052806E-03, mean: 8.27052806E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.47241780
2 2.00000 2.48222185
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.349E-18; max= 45.710E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000138 0.157537550500 0.157537550500
rms dE/dt= 1.4325E-02; max dE/dt= 1.7544E-02; dE/dt below (all hartree)
1 0.000000000097 -0.017544439769 -0.017544439769
2 -0.000000000095 0.017544439082 0.017544439082
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581310421 0.25009584366554 0.25009584366554
cartesian forces (hartree/bohr) at end:
1 -0.00000000003195 0.00584814647518 0.00584814647518
2 0.00000000003195 -0.00584814647518 -0.00584814647518
frms,max,avg= 4.7749916E-03 5.8481465E-03 -3.263E-13 1.145E-10 1.145E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000164317 0.30072375760403 0.30072375760403
2 0.00000000164317 -0.30072375760403 -0.30072375760403
frms,max,avg= 2.4553992E-01 3.0072376E-01 -1.678E-11 5.888E-09 5.888E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27282 Average Vxc (hartree)= -0.45214
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44544
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.34261481082670E+00
hartree : 8.62644617442615E-02
xc : -7.81661508075175E-01
Ewald energy : -1.05179554215952E+00
psp_core : 6.22030071870939E-03
local_psp : -6.60078675362179E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05843615230720E+00
total_energy_eV : -2.88015124317326E+01
band_energy : -1.66626434238101E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.11475710E-03 sigma(3 2)= 6.46700152E-05
sigma(2 2)= -5.84809327E-03 sigma(3 1)= -3.54370694E-13
sigma(3 3)= -5.84809327E-03 sigma(2 1)= -3.54370694E-13
-Cartesian components of stress tensor (GPa) [Pressure= 1.5506E+02 GPa]
- sigma(1 1)= -1.21060313E+02 sigma(3 2)= 1.90265722E+00
- sigma(2 2)= -1.72056815E+02 sigma(3 1)= -1.04259440E-08
- sigma(3 3)= -1.72056815E+02 sigma(2 1)= -1.04259440E-08
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
--------------------------------------------------------------------------------
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: 3, 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 -1.0608956970213 -1.061E+00 1.020E-06 3.471E-01 7.420E-03 7.420E-03
ETOT 2 -1.0609121066937 -1.641E-05 1.648E-11 2.247E-04 5.170E-03 3.797E-03
ETOT 3 -1.0609121461097 -3.942E-08 3.399E-10 1.695E-06 1.493E-04 3.768E-03
ETOT 4 -1.0609121465413 -4.316E-10 2.627E-12 6.951E-09 5.017E-06 3.766E-03
ETOT 5 -1.0609121465436 -2.315E-12 1.155E-14 1.933E-11 1.185E-07 3.766E-03
ETOT 6 -1.0609121465436 -1.021E-14 7.479E-17 4.527E-14 9.031E-09 3.766E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.031E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.72710826E-03 sigma(3 2)= -1.20082549E-04
sigma(2 2)= -5.80880611E-03 sigma(3 1)= 1.54134373E-04
sigma(3 3)= -5.80880611E-03 sigma(2 1)= 1.54134373E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, 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: -1.021E-14, res2: 4.527E-14, residm: 7.479E-17, diffor: 9.031E-09, }
etotal : -1.06091215E+00
entropy : 0.00000000E+00
fermie : 2.53337394E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.72710826E-03, 1.54134373E-04, 1.54134373E-04, ]
- [ 1.54134373E-04, -5.80880611E-03, -1.20082549E-04, ]
- [ 1.54134373E-04, -1.20082549E-04, -5.80880611E-03, ]
pressure_GPa: 1.7010E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.4610E-01, 1.8736E-01, 1.8736E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.09614109E-03, -3.76589481E-03, -3.76589481E-03, ]
- [ -2.09614109E-03, 3.76589481E-03, 3.76589481E-03, ]
force_length_stats: {min: 5.72343733E-03, max: 5.72343733E-03, mean: 5.72343733E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.42572518
2 2.00000 2.47915723
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.429E-18; max= 74.785E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.646103030288 0.187357836918 0.187357836918
rms dE/dt= 9.9133E-03; max dE/dt= 1.1298E-02; dE/dt below (all hartree)
1 -0.006288425210 0.011297684953 0.011297684953
2 0.006288421348 -0.011297683908 -0.011297683908
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.02570899408751 0.29743649144272 0.29743649144272
cartesian forces (hartree/bohr) at end:
1 0.00209614109309 -0.00376589481012 -0.00376589481012
2 -0.00209614109309 0.00376589481012 0.00376589481012
frms,max,avg= 3.3044281E-03 3.7658948E-03 6.436E-10 -1.743E-10 -1.743E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.10778789974874 -0.19365008090133 -0.19365008090133
2 -0.10778789974874 0.19365008090133 0.19365008090133
frms,max,avg= 1.6992051E-01 1.9365008E-01 3.310E-08 -8.961E-09 -8.961E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25334 Average Vxc (hartree)= -0.44886
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44907
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.40344120201926E+00
hartree : 1.08332654641323E-01
xc : -7.95352330263205E-01
Ewald energy : -1.01298086776297E+00
psp_core : 6.22030071870939E-03
local_psp : -7.70573105896707E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06091214654359E+00
total_energy_eV : -2.88688876613342E+01
band_energy : -1.90253857095802E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.72710826E-03 sigma(3 2)= -1.20082549E-04
sigma(2 2)= -5.80880611E-03 sigma(3 1)= 1.54134373E-04
sigma(3 3)= -5.80880611E-03 sigma(2 1)= 1.54134373E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.7010E+02 GPa]
- sigma(1 1)= -1.68497314E+02 sigma(3 2)= -3.53294996E+00
- sigma(2 2)= -1.70900947E+02 sigma(3 1)= 4.53478905E+00
- sigma(3 3)= -1.70900947E+02 sigma(2 1)= 4.53478905E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
--------------------------------------------------------------------------------
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: 3, 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 -1.0461238641671 -1.046E+00 2.185E-06 2.561E+00 2.866E-02 2.866E-02
ETOT 2 -1.0463312053064 -2.073E-04 2.724E-10 5.226E-03 8.616E-03 2.200E-02
ETOT 3 -1.0463325644794 -1.359E-06 1.228E-08 1.615E-05 4.382E-04 2.159E-02
ETOT 4 -1.0463325721153 -7.636E-09 5.663E-11 6.394E-08 2.124E-05 2.157E-02
ETOT 5 -1.0463325721873 -7.199E-11 1.005E-12 5.528E-10 5.808E-07 2.157E-02
ETOT 6 -1.0463325721877 -4.536E-13 3.940E-15 7.964E-13 3.405E-08 2.157E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.405E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.67679499E-03 sigma(3 2)= 4.11756872E-04
sigma(2 2)= -4.99932398E-03 sigma(3 1)= -2.65116614E-04
sigma(3 3)= -4.99932398E-03 sigma(2 1)= -2.65116614E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, 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: -4.536E-13, res2: 7.964E-13, residm: 3.940E-15, diffor: 3.405E-08, }
etotal : -1.04633257E+00
entropy : 0.00000000E+00
fermie : 3.35831403E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.67679499E-03, -2.65116614E-04, -2.65116614E-04, ]
- [ -2.65116614E-04, -4.99932398E-03, 4.11756872E-04, ]
- [ -2.65116614E-04, 4.11756872E-04, -4.99932398E-03, ]
pressure_GPa: 1.3412E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.6352E-01, 3.0657E-01, 3.0657E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.39045931E-02, 2.15708471E-02, 2.15708471E-02, ]
- [ 1.39045931E-02, -2.15708471E-02, -2.15708471E-02, ]
force_length_stats: {min: 3.35252234E-02, max: 3.35252234E-02, mean: 3.35252234E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.35302791
2 2.00000 2.40497994
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.220E-16; max= 39.399E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.563518251248 0.306574604043 0.306574604043
rms dE/dt= 5.8067E-02; max dE/dt= 6.4713E-02; dE/dt below (all hartree)
1 0.041713780963 -0.064712544920 -0.064712544920
2 -0.041713777781 0.064712537832 0.064712537832
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89460304555554 0.48669687957575 0.48669687957575
cartesian forces (hartree/bohr) at end:
1 -0.01390459312402 0.02157084712535 0.02157084712535
2 0.01390459312402 -0.02157084712535 -0.02157084712535
frms,max,avg= 1.9355797E-02 2.1570847E-02 -5.303E-10 1.181E-09 1.181E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.71500286628556 1.10921746398941 1.10921746398941
2 0.71500286628556 -1.10921746398941 -1.10921746398941
frms,max,avg= 9.9531500E-01 1.1092175E+00 -2.727E-08 6.075E-08 6.075E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.33583 Average Vxc (hartree)= -0.46038
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.42533
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.25129019794321E+00
hartree : 4.39692472455181E-02
xc : -7.56156689578743E-01
Ewald energy : -1.15369924890745E+00
psp_core : 6.22030071870939E-03
local_psp : -4.37956379608953E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.04633257218771E+00
total_energy_eV : -2.84721572670209E+01
band_energy : -8.67341720017378E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.67679499E-03 sigma(3 2)= 4.11756872E-04
sigma(2 2)= -4.99932398E-03 sigma(3 1)= -2.65116614E-04
sigma(3 3)= -4.99932398E-03 sigma(2 1)= -2.65116614E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.3412E+02 GPa]
- sigma(1 1)= -1.08175025E+02 sigma(3 2)= 1.21143034E+01
- sigma(2 2)= -1.47085165E+02 sigma(3 1)= -7.79999875E+00
- sigma(3 3)= -1.47085165E+02 sigma(2 1)= -7.79999875E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 5.340E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
--------------------------------------------------------------------------------
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: 4, 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 -1.0566163718257 -1.057E+00 1.982E-06 1.232E+00 1.770E-02 1.770E-02
ETOT 2 -1.0566621656271 -4.579E-05 2.800E-11 1.891E-03 5.189E-03 2.079E-02
ETOT 3 -1.0566625796918 -4.141E-07 2.858E-09 1.097E-05 1.880E-04 2.088E-02
ETOT 4 -1.0566625823887 -2.697E-09 1.303E-11 3.649E-08 9.142E-06 2.088E-02
ETOT 5 -1.0566625824107 -2.201E-11 2.356E-13 9.213E-11 1.724E-07 2.088E-02
ETOT 6 -1.0566625824108 -5.573E-14 5.385E-16 3.573E-13 1.044E-08 2.088E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.044E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.16996685E-03 sigma(3 2)= 3.12330447E-04
sigma(2 2)= -5.44468618E-03 sigma(3 1)= 3.78042773E-04
sigma(3 3)= -5.44468618E-03 sigma(2 1)= 3.78042773E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, 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: -5.573E-14, res2: 3.573E-13, residm: 5.385E-16, diffor: 1.044E-08, }
etotal : -1.05666258E+00
entropy : 0.00000000E+00
fermie : 3.00160825E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.16996685E-03, 3.78042773E-04, 3.78042773E-04, ]
- [ 3.78042773E-04, -5.44468618E-03, 3.12330447E-04, ]
- [ 3.78042773E-04, 3.12330447E-04, -5.44468618E-03, ]
pressure_GPa: 1.4769E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.9008E-01, 2.4229E-01, 2.4229E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.08792060E-02, 1.66973606E-02, 1.66973606E-02, ]
- [ -2.08792060E-02, -1.66973606E-02, -1.66973606E-02, ]
force_length_stats: {min: 3.15205480E-02, max: 3.15205480E-02, mean: 3.15205480E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40779566
2 2.00000 2.44628202
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.040E-17; max= 53.848E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.390079638655 0.242290874632 0.242290874632
rms dE/dt= 5.4595E-02; max dE/dt= 6.2638E-02; dE/dt below (all hartree)
1 -0.062637615457 -0.050092082743 -0.050092082743
2 0.062637620460 0.050092080844 0.050092080844
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.61926376293409 0.38464442611415 0.38464442611415
cartesian forces (hartree/bohr) at end:
1 0.02087920598620 0.01669736059781 0.01669736059781
2 -0.02087920598620 -0.01669736059781 -0.01669736059781
frms,max,avg= 1.8198397E-02 2.0879206E-02 -8.338E-10 3.165E-10 3.165E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 1.07365184962610 0.85861273180403 0.85861273180403
2 -1.07365184962610 -0.85861273180403 -0.85861273180403
frms,max,avg= 9.3579911E-01 1.0736518E+00 -4.287E-08 1.627E-08 1.627E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.30016 Average Vxc (hartree)= -0.45488
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43518
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.31736760000095E+00
hartree : 7.35826062698939E-02
xc : -7.74193704622096E-01
Ewald energy : -1.09298545282372E+00
psp_core : 6.22030071870939E-03
local_psp : -5.86653931954506E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05666258241077E+00
total_energy_eV : -2.87532511404784E+01
band_energy : -1.33953082137998E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.16996685E-03 sigma(3 2)= 3.12330447E-04
sigma(2 2)= -5.44468618E-03 sigma(3 1)= 3.78042773E-04
sigma(3 3)= -5.44468618E-03 sigma(2 1)= 3.78042773E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4769E+02 GPa]
- sigma(1 1)= -1.22684640E+02 sigma(3 2)= 9.18907747E+00
- sigma(2 2)= -1.60188171E+02 sigma(3 1)= 1.11224005E+01
- sigma(3 3)= -1.60188171E+02 sigma(2 1)= 1.11224005E+01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
--------------------------------------------------------------------------------
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: 4, 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 -1.0606383048824 -1.061E+00 1.156E-06 8.767E-02 6.962E-03 6.962E-03
ETOT 2 -1.0606430883993 -4.784E-06 4.310E-12 7.419E-05 1.472E-03 5.490E-03
ETOT 3 -1.0606431026635 -1.426E-08 1.366E-10 6.921E-07 5.424E-05 5.436E-03
ETOT 4 -1.0606431028572 -1.938E-10 1.431E-12 2.250E-09 3.161E-06 5.433E-03
ETOT 5 -1.0606431028581 -8.280E-13 6.229E-15 8.910E-12 1.855E-08 5.433E-03
ETOT 6 -1.0606431028581 -5.107E-15 2.313E-17 1.413E-14 1.171E-08 5.433E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.171E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.86930905E-03 sigma(3 2)= -1.37961104E-04
sigma(2 2)= -5.82545691E-03 sigma(3 1)= -1.92661195E-04
sigma(3 3)= -5.82545691E-03 sigma(2 1)= -1.92661195E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, 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: -5.107E-15, res2: 1.413E-14, residm: 2.313E-17, diffor: 1.171E-08, }
etotal : -1.06064310E+00
entropy : 0.00000000E+00
fermie : 2.49567590E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.86930905E-03, -1.92661195E-04, -1.92661195E-04, ]
- [ -1.92661195E-04, -5.82545691E-03, -1.37961104E-04, ]
- [ -1.92661195E-04, -1.37961104E-04, -5.82545691E-03, ]
pressure_GPa: 1.7182E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.6516E-01, 1.7353E-01, 1.7353E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.72586075E-03, -5.43294609E-03, -5.43294609E-03, ]
- [ 4.72586075E-03, 5.43294609E-03, 5.43294609E-03, ]
force_length_stats: {min: 9.02039724E-03, max: 9.02039724E-03, mean: 9.02039724E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43353169
2 2.00000 2.47638343
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.463E-18; max= 23.134E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.365158408182 0.173533796323 0.173533796323
rms dE/dt= 1.5624E-02; max dE/dt= 1.6299E-02; dE/dt below (all hartree)
1 0.014177582088 0.016298838287 0.016298838287
2 -0.014177582410 -0.016298838278 -0.016298838278
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.57970052140458 0.27549038980192 0.27549038980192
cartesian forces (hartree/bohr) at end:
1 -0.00472586074967 -0.00543294609424 -0.00543294609424
2 0.00472586074967 0.00543294609424 0.00543294609424
frms,max,avg= 5.2079288E-03 5.4329461E-03 5.379E-11 -1.562E-12 -1.562E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.24301351010739 -0.27937329737812 -0.27937329737812
2 0.24301351010739 0.27937329737812 0.27937329737812
frms,max,avg= 2.6780244E-01 2.7937330E-01 2.766E-09 -8.031E-11 -8.031E-11 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.24957 Average Vxc (hartree)= -0.44847
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44979
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.40777555300804E+00
hartree : 1.10259595149924E-01
xc : -7.96486918794597E-01
Ewald energy : -1.00626757224032E+00
psp_core : 6.22030071870939E-03
local_psp : -7.82144060699837E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06064310285808E+00
total_energy_eV : -2.88615666103326E+01
band_energy : -1.95134929592022E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.86930905E-03 sigma(3 2)= -1.37961104E-04
sigma(2 2)= -5.82545691E-03 sigma(3 1)= -1.92661195E-04
sigma(3 3)= -5.82545691E-03 sigma(2 1)= -1.92661195E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.7182E+02 GPa]
- sigma(1 1)= -1.72681005E+02 sigma(3 2)= -4.05895512E+00
- sigma(2 2)= -1.71390831E+02 sigma(3 1)= -5.66828710E+00
- sigma(3 3)= -1.71390831E+02 sigma(2 1)= -5.66828710E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
--------------------------------------------------------------------------------
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: 4, 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 -1.0589640604837 -1.059E+00 2.740E-06 1.176E-01 9.506E-04 9.506E-04
ETOT 2 -1.0589682679426 -4.207E-06 3.278E-12 1.139E-04 2.262E-03 3.212E-03
ETOT 3 -1.0589682920135 -2.407E-08 1.096E-10 8.622E-07 8.222E-05 3.294E-03
ETOT 4 -1.0589682922529 -2.394E-10 9.803E-13 2.186E-09 5.228E-06 3.300E-03
ETOT 5 -1.0589682922537 -7.592E-13 6.896E-15 6.737E-12 5.051E-08 3.300E-03
ETOT 6 -1.0589682922537 -4.441E-16 1.638E-17 1.907E-14 8.258E-09 3.300E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.258E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.38440062E-03 sigma(3 2)= 2.42606632E-05
sigma(2 2)= -5.85409775E-03 sigma(3 1)= -6.71741432E-13
sigma(3 3)= -5.85409775E-03 sigma(2 1)= -6.71741432E-13
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, 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: -4.441E-16, res2: 1.907E-14, residm: 1.638E-17, diffor: 8.258E-09, }
etotal : -1.05896829E+00
entropy : 0.00000000E+00
fermie : 2.64657608E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.38440062E-03, -6.71741432E-13, -6.71741432E-13, ]
- [ -6.71741432E-13, -5.85409775E-03, 2.42606632E-05, ]
- [ -6.71741432E-13, 2.42606632E-05, -5.85409775E-03, ]
pressure_GPa: 1.5782E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.3804E-01, 1.3804E-01, H]
cartesian_forces: # hartree/bohr
- [ -7.46951489E-11, 3.29972016E-03, 3.29972016E-03, ]
- [ 7.46951489E-11, -3.29972016E-03, -3.29972016E-03, ]
force_length_stats: {min: 4.66650900E-03, max: 4.66650900E-03, mean: 4.66650900E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48210858
2 2.00000 2.50669730
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 88.840E-19; max= 16.376E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000391 0.138043728916 0.138043728916
rms dE/dt= 8.0826E-03; max dE/dt= 9.8992E-03; dE/dt below (all hartree)
1 0.000000000225 -0.009899160497 -0.009899160497
2 -0.000000000223 0.009899160435 0.009899160435
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581350532 0.21914878539393 0.21914878539393
cartesian forces (hartree/bohr) at end:
1 -0.00000000007470 0.00329972015532 0.00329972015532
2 0.00000000007470 -0.00329972015532 -0.00329972015532
frms,max,avg= 2.6942102E-03 3.2997202E-03 -2.571E-13 1.036E-11 1.036E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000384098 0.16967841834332 0.16967841834332
2 0.00000000384098 -0.16967841834332 -0.16967841834332
frms,max,avg= 1.3854185E-01 1.6967842E-01 -1.322E-11 5.326E-10 5.326E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26466 Average Vxc (hartree)= -0.45112
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44846
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.35519558305418E+00
hartree : 9.16194238919889E-02
xc : -7.84900919764023E-01
Ewald energy : -1.03707181226458E+00
psp_core : 6.22030071870939E-03
local_psp : -6.90030867889944E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05896829225367E+00
total_energy_eV : -2.88159926960833E+01
band_energy : -1.77566782910595E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.38440062E-03 sigma(3 2)= 2.42606632E-05
sigma(2 2)= -5.85409775E-03 sigma(3 1)= -6.71741432E-13
sigma(3 3)= -5.85409775E-03 sigma(2 1)= -6.71741432E-13
-Cartesian components of stress tensor (GPa) [Pressure= 1.5782E+02 GPa]
- sigma(1 1)= -1.28993498E+02 sigma(3 2)= 7.13773234E-01
- sigma(2 2)= -1.72233473E+02 sigma(3 1)= -1.97633119E-08
- sigma(3 3)= -1.72233473E+02 sigma(2 1)= -1.97633119E-08
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
--------------------------------------------------------------------------------
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: 4, 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 -1.0606382876859 -1.061E+00 1.199E-06 8.767E-02 6.963E-03 6.963E-03
ETOT 2 -1.0606430881738 -4.800E-06 3.868E-12 7.437E-05 1.473E-03 5.490E-03
ETOT 3 -1.0606431026616 -1.449E-08 1.400E-10 6.937E-07 5.418E-05 5.436E-03
ETOT 4 -1.0606431028568 -1.952E-10 1.455E-12 2.292E-09 3.165E-06 5.433E-03
ETOT 5 -1.0606431028577 -8.440E-13 6.388E-15 9.124E-12 1.994E-08 5.433E-03
ETOT 6 -1.0606431028577 -5.551E-15 2.352E-17 1.424E-14 1.180E-08 5.433E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.180E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.86930906E-03 sigma(3 2)= -1.37961105E-04
sigma(2 2)= -5.82545691E-03 sigma(3 1)= 1.92661198E-04
sigma(3 3)= -5.82545691E-03 sigma(2 1)= 1.92661198E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, 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: -5.551E-15, res2: 1.424E-14, residm: 2.352E-17, diffor: 1.180E-08, }
etotal : -1.06064310E+00
entropy : 0.00000000E+00
fermie : 2.49567590E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.86930906E-03, 1.92661198E-04, 1.92661198E-04, ]
- [ 1.92661198E-04, -5.82545691E-03, -1.37961105E-04, ]
- [ 1.92661198E-04, -1.37961105E-04, -5.82545691E-03, ]
pressure_GPa: 1.7182E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.3484E-01, 1.7353E-01, 1.7353E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.72586090E-03, -5.43294617E-03, -5.43294617E-03, ]
- [ -4.72586090E-03, 5.43294617E-03, 5.43294617E-03, ]
force_length_stats: {min: 9.02039742E-03, max: 9.02039742E-03, mean: 9.02039742E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43353169
2 2.00000 2.47638343
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.717E-18; max= 23.517E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.634841592320 0.173533796529 0.173533796529
rms dE/dt= 1.5624E-02; max dE/dt= 1.6299E-02; dE/dt below (all hartree)
1 -0.014177582539 0.016298838531 0.016298838531
2 0.014177582871 -0.016298838515 -0.016298838515
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.00783110516157 0.27549039012968 0.27549039012968
cartesian forces (hartree/bohr) at end:
1 0.00472586090163 -0.00543294617441 -0.00543294617441
2 -0.00472586090163 0.00543294617441 0.00543294617441
frms,max,avg= 5.2079289E-03 5.4329462E-03 -5.527E-11 -2.603E-12 -2.603E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.24301351792120 -0.27937330150063 -0.27937330150063
2 -0.24301351792120 0.27937330150063 0.27937330150063
frms,max,avg= 2.6780245E-01 2.7937330E-01 -2.842E-09 -1.339E-10 -1.339E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.24957 Average Vxc (hartree)= -0.44847
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45057
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.40777555330369E+00
hartree : 1.10259595254417E-01
xc : -7.96486918859397E-01
Ewald energy : -1.00626757204509E+00
psp_core : 6.22030071870939E-03
local_psp : -7.82144061230026E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06064310285769E+00
total_energy_eV : -2.88615666103222E+01
band_energy : -1.95134929710632E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.86930906E-03 sigma(3 2)= -1.37961105E-04
sigma(2 2)= -5.82545691E-03 sigma(3 1)= 1.92661198E-04
sigma(3 3)= -5.82545691E-03 sigma(2 1)= 1.92661198E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.7182E+02 GPa]
- sigma(1 1)= -1.72681005E+02 sigma(3 2)= -4.05895517E+00
- sigma(2 2)= -1.71390831E+02 sigma(3 1)= 5.66828719E+00
- sigma(3 3)= -1.71390831E+02 sigma(2 1)= 5.66828719E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
--------------------------------------------------------------------------------
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: 4, 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 -1.0566164202647 -1.057E+00 1.366E-06 1.232E+00 1.770E-02 1.770E-02
ETOT 2 -1.0566621646170 -4.574E-05 2.609E-11 1.892E-03 5.191E-03 2.079E-02
ETOT 3 -1.0566625796759 -4.151E-07 2.866E-09 1.097E-05 1.880E-04 2.088E-02
ETOT 4 -1.0566625823743 -2.698E-09 1.310E-11 3.663E-08 9.143E-06 2.088E-02
ETOT 5 -1.0566625823964 -2.213E-11 2.363E-13 9.254E-11 1.727E-07 2.088E-02
ETOT 6 -1.0566625823965 -5.840E-14 5.410E-16 3.575E-13 1.049E-08 2.088E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.049E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.16996685E-03 sigma(3 2)= 3.12330448E-04
sigma(2 2)= -5.44468618E-03 sigma(3 1)= -3.78042773E-04
sigma(3 3)= -5.44468618E-03 sigma(2 1)= -3.78042773E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, 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: -5.840E-14, res2: 3.575E-13, residm: 5.410E-16, diffor: 1.049E-08, }
etotal : -1.05666258E+00
entropy : 0.00000000E+00
fermie : 3.00160825E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.16996685E-03, -3.78042773E-04, -3.78042773E-04, ]
- [ -3.78042773E-04, -5.44468618E-03, 3.12330448E-04, ]
- [ -3.78042773E-04, 3.12330448E-04, -5.44468618E-03, ]
pressure_GPa: 1.4769E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.0992E-01, 2.4229E-01, 2.4229E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.08792060E-02, 1.66973606E-02, 1.66973606E-02, ]
- [ 2.08792060E-02, -1.66973606E-02, -1.66973606E-02, ]
force_length_stats: {min: 3.15205480E-02, max: 3.15205480E-02, mean: 3.15205480E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.40779566
2 2.00000 2.44628202
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.135E-17; max= 54.103E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.609920361237 0.242290874708 0.242290874708
rms dE/dt= 5.4595E-02; max dE/dt= 6.2638E-02; dE/dt below (all hartree)
1 0.062637615467 -0.050092082795 -0.050092082795
2 -0.062637620470 0.050092080902 0.050092080902
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.96826786266547 0.38464442623368 0.38464442623368
cartesian forces (hartree/bohr) at end:
1 -0.02087920598943 0.01669736061613 0.01669736061613
2 0.02087920598943 -0.01669736061613 -0.01669736061613
frms,max,avg= 1.8198397E-02 2.0879206E-02 8.338E-10 3.156E-10 3.156E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.07365184979195 0.85861273274600 0.85861273274600
2 1.07365184979195 -0.85861273274600 -0.85861273274600
frms,max,avg= 9.3579911E-01 1.0736518E+00 4.288E-08 1.623E-08 1.623E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.30016 Average Vxc (hartree)= -0.45488
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43589
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.31736759987651E+00
hartree : 7.35826062168707E-02
xc : -7.74193704589831E-01
Ewald energy : -1.09298545293759E+00
psp_core : 6.22030071870939E-03
local_psp : -5.86653931681173E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05666258239650E+00
total_energy_eV : -2.87532511400900E+01
band_energy : -1.33953082052251E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.16996685E-03 sigma(3 2)= 3.12330448E-04
sigma(2 2)= -5.44468618E-03 sigma(3 1)= -3.78042773E-04
sigma(3 3)= -5.44468618E-03 sigma(2 1)= -3.78042773E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4769E+02 GPa]
- sigma(1 1)= -1.22684640E+02 sigma(3 2)= 9.18907748E+00
- sigma(2 2)= -1.60188171E+02 sigma(3 1)= -1.11224005E+01
- sigma(3 3)= -1.60188171E+02 sigma(2 1)= -1.11224005E+01
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 4.346E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
--------------------------------------------------------------------------------
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: 5, 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 -1.0590052991796 -1.059E+00 8.693E-07 1.465E+00 3.457E-02 3.457E-02
ETOT 2 -1.0590968712994 -9.157E-05 1.304E-10 2.024E-03 3.596E-03 3.098E-02
ETOT 3 -1.0590972225662 -3.513E-07 2.059E-09 1.276E-05 1.839E-04 3.079E-02
ETOT 4 -1.0590972256683 -3.102E-09 7.510E-12 2.629E-08 8.750E-06 3.079E-02
ETOT 5 -1.0590972256775 -9.154E-12 6.496E-14 4.479E-11 2.545E-07 3.079E-02
ETOT 6 -1.0590972256775 -7.994E-15 6.600E-17 2.068E-13 6.218E-09 3.079E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.218E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.79295914E-03 sigma(3 2)= -4.81650275E-04
sigma(2 2)= -6.04841878E-03 sigma(3 1)= -7.23328478E-04
sigma(3 3)= -6.04841878E-03 sigma(2 1)= -7.23328478E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, 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: -7.994E-15, res2: 2.068E-13, residm: 6.600E-17, diffor: 6.218E-09, }
etotal : -1.05909723E+00
entropy : 0.00000000E+00
fermie : 2.32458017E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.79295914E-03, -7.23328478E-04, -7.23328478E-04, ]
- [ -7.23328478E-04, -6.04841878E-03, -4.81650275E-04, ]
- [ -7.23328478E-04, -4.81650275E-04, -6.04841878E-03, ]
pressure_GPa: 1.8525E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.1394E-01, 1.8741E-01, 1.8741E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.07885888E-02, -2.17959349E-02, -2.17959349E-02, ]
- [ 3.07885888E-02, 2.17959349E-02, 2.17959349E-02, ]
force_length_stats: {min: 4.35667621E-02, max: 4.35667621E-02, mean: 4.35667621E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41205390
2 2.00000 2.46547851
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.968E-18; max= 66.000E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.313940863560 0.187410651286 0.187410651286
rms dE/dt= 7.5460E-02; max dE/dt= 9.2366E-02; dE/dt below (all hartree)
1 0.092365767644 0.065387804060 0.065387804060
2 -0.092365765348 -0.065387805522 -0.065387805522
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.49839104952268 0.29752033592233 0.29752033592233
cartesian forces (hartree/bohr) at end:
1 -0.03078858883207 -0.02179593493040 -0.02179593493040
2 0.03078858883207 0.02179593493040 0.02179593493040
frms,max,avg= 2.5153282E-02 3.0788589E-02 -3.827E-10 2.437E-10 2.437E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.58321276052190 -1.12079194332486 -1.12079194332486
2 1.58321276052190 1.12079194332486 1.12079194332486
frms,max,avg= 1.2934336E+00 1.5832128E+00 -1.968E-08 1.253E-08 1.253E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.23246 Average Vxc (hartree)= -0.44629
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45329
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.44713554578323E+00
hartree : 1.24538779099403E-01
xc : -8.05250893838656E-01
Ewald energy : -9.74371972337924E-01
psp_core : 6.22030071870939E-03
local_psp : -8.57368985102257E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05909722567749E+00
total_energy_eV : -2.88195011529713E+01
band_energy : -2.14024560197706E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.79295914E-03 sigma(3 2)= -4.81650275E-04
sigma(2 2)= -6.04841878E-03 sigma(3 1)= -7.23328478E-04
sigma(3 3)= -6.04841878E-03 sigma(2 1)= -7.23328478E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.8525E+02 GPa]
- sigma(1 1)= -1.99855724E+02 sigma(3 2)= -1.41706379E+01
- sigma(2 2)= -1.77950594E+02 sigma(3 1)= -2.12810550E+01
- sigma(3 3)= -1.77950594E+02 sigma(2 1)= -2.12810550E+01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
--------------------------------------------------------------------------------
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: 5, 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 -1.0595705470527 -1.060E+00 2.015E-06 3.760E-01 1.953E-02 1.953E-02
ETOT 2 -1.0595803834228 -9.836E-06 1.384E-11 2.917E-04 6.790E-03 1.274E-02
ETOT 3 -1.0595804420282 -5.861E-08 3.378E-10 2.267E-06 1.799E-04 1.256E-02
ETOT 4 -1.0595804426557 -6.275E-10 4.444E-12 6.994E-09 7.715E-06 1.255E-02
ETOT 5 -1.0595804426580 -2.369E-12 2.455E-14 1.163E-11 7.259E-08 1.255E-02
ETOT 6 -1.0595804426580 -8.882E-16 7.651E-17 3.011E-14 3.385E-09 1.255E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.385E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.56304557E-03 sigma(3 2)= 6.97429757E-05
sigma(2 2)= -5.77218033E-03 sigma(3 1)= 1.48985403E-04
sigma(3 3)= -5.77218033E-03 sigma(2 1)= 1.48985403E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, 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: -8.882E-16, res2: 3.011E-14, residm: 7.651E-17, diffor: 3.385E-09, }
etotal : -1.05958044E+00
entropy : 0.00000000E+00
fermie : 2.72686331E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.56304557E-03, 1.48985403E-04, 1.48985403E-04, ]
- [ 1.48985403E-04, -5.77218033E-03, 6.97429757E-05, ]
- [ 1.48985403E-04, 6.97429757E-05, -5.77218033E-03, ]
pressure_GPa: 1.5797E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.1837E-01, 1.7819E-01, 1.7819E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.25518238E-02, 5.95038099E-03, 5.95038099E-03, ]
- [ -1.25518238E-02, -5.95038099E-03, -5.95038099E-03, ]
force_length_stats: {min: 1.51116626E-02, max: 1.51116626E-02, mean: 1.51116626E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44913939
2 2.00000 2.47955769
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.626E-18; max= 76.511E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.418368841272 0.178190526973 0.178190526973
rms dE/dt= 2.6174E-02; max dE/dt= 3.7655E-02; dE/dt below (all hartree)
1 -0.037655473302 -0.017851142920 -0.017851142920
2 0.037655469336 0.017851143035 0.017851143035
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.66417376675558 0.28288309698248 0.28288309698248
cartesian forces (hartree/bohr) at end:
1 0.01255182377295 0.00595038099253 0.00595038099253
2 -0.01255182377295 -0.00595038099253 -0.00595038099253
frms,max,avg= 8.7247225E-03 1.2551824E-02 6.610E-10 -1.922E-11 -1.922E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.64544067523030 0.30598086741565 0.30598086741565
2 -0.64544067523030 -0.30598086741565 -0.30598086741565
frms,max,avg= 4.4864323E-01 6.4544068E-01 3.399E-08 -9.883E-10 -9.883E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27269 Average Vxc (hartree)= -0.45155
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44441
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.35712230085293E+00
hartree : 9.10981330328704E-02
xc : -7.84727746324659E-01
Ewald energy : -1.04739048988891E+00
psp_core : 6.22030071870939E-03
local_psp : -6.81902941048980E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05958044265804E+00
total_energy_eV : -2.88326501557168E+01
band_energy : -1.68330262740511E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.56304557E-03 sigma(3 2)= 6.97429757E-05
sigma(2 2)= -5.77218033E-03 sigma(3 1)= 1.48985403E-04
sigma(3 3)= -5.77218033E-03 sigma(2 1)= 1.48985403E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5797E+02 GPa]
- sigma(1 1)= -1.34249413E+02 sigma(3 2)= 2.05190884E+00
- sigma(2 2)= -1.69823380E+02 sigma(3 1)= 4.38330115E+00
- sigma(3 3)= -1.69823380E+02 sigma(2 1)= 4.38330115E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
--------------------------------------------------------------------------------
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: 5, 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 -1.0591414775551 -1.059E+00 2.786E-06 3.887E-02 8.007E-04 8.007E-04
ETOT 2 -1.0591429887515 -1.511E-06 6.151E-13 3.772E-05 1.168E-03 1.968E-03
ETOT 3 -1.0591429970129 -8.261E-09 4.494E-11 3.090E-07 4.579E-05 2.014E-03
ETOT 4 -1.0591429971000 -8.719E-11 3.808E-13 6.431E-10 3.063E-06 2.017E-03
ETOT 5 -1.0591429971002 -2.010E-13 1.771E-15 1.947E-12 1.154E-08 2.017E-03
ETOT 6 -1.0591429971002 -4.441E-16 4.598E-18 4.491E-15 5.510E-09 2.017E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.510E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.55099639E-03 sigma(3 2)= 7.13469545E-06
sigma(2 2)= -5.84796709E-03 sigma(3 1)= -5.37451920E-13
sigma(3 3)= -5.84796709E-03 sigma(2 1)= -5.37451920E-13
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, 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: -4.441E-16, res2: 4.491E-15, residm: 4.598E-18, diffor: 5.510E-09, }
etotal : -1.05914300E+00
entropy : 0.00000000E+00
fermie : 2.60304184E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.55099639E-03, -5.37451920E-13, -5.37451920E-13, ]
- [ -5.37451920E-13, -5.84796709E-03, 7.13469545E-06, ]
- [ -5.37451920E-13, 7.13469545E-06, -5.84796709E-03, ]
pressure_GPa: 1.5933E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.2704E-01, 1.2704E-01, H]
cartesian_forces: # hartree/bohr
- [ -7.17318956E-11, 2.01729678E-03, 2.01729678E-03, ]
- [ 7.17318956E-11, -2.01729678E-03, -2.01729678E-03, ]
force_length_stats: {min: 2.85288847E-03, max: 2.85288847E-03, mean: 2.85288847E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48690737
2 2.00000 2.52996285
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.630E-19; max= 45.981E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000435 0.127044661732 0.127044661732
rms dE/dt= 4.9413E-03; max dE/dt= 6.0519E-03; dE/dt below (all hartree)
1 0.000000000216 -0.006051890317 -0.006051890317
2 -0.000000000214 0.006051890363 0.006051890363
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581357598 0.20168741838475 0.20168741838475
cartesian forces (hartree/bohr) at end:
1 -0.00000000007173 0.00201729678001 0.00201729678001
2 0.00000000007173 -0.00201729678001 -0.00201729678001
frms,max,avg= 1.6471159E-03 2.0172968E-03 -2.594E-13 -7.747E-12 -7.747E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000368860 0.10373356249897 0.10373356249897
2 0.00000000368860 -0.10373356249897 -0.10373356249897
frms,max,avg= 8.4698099E-02 1.0373356E-01 -1.334E-11 -3.984E-10 -3.984E-10 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26030 Average Vxc (hartree)= -0.45059
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45009
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36192863614695E+00
hartree : 9.44438155605561E-02
xc : -7.86610658075215E-01
Ewald energy : -1.02911091094698E+00
psp_core : 6.22030071870939E-03
local_psp : -7.06014180504269E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05914299710025E+00
total_energy_eV : -2.88207466567257E+01
band_energy : -1.83426637457209E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.55099639E-03 sigma(3 2)= 7.13469545E-06
sigma(2 2)= -5.84796709E-03 sigma(3 1)= -5.37451920E-13
sigma(3 3)= -5.84796709E-03 sigma(2 1)= -5.37451920E-13
-Cartesian components of stress tensor (GPa) [Pressure= 1.5933E+02 GPa]
- sigma(1 1)= -1.33894914E+02 sigma(3 2)= 2.09909952E-01
- sigma(2 2)= -1.72053103E+02 sigma(3 1)= -1.58123787E-08
- sigma(3 3)= -1.72053103E+02 sigma(2 1)= -1.58123787E-08
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
--------------------------------------------------------------------------------
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: 5, 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 -1.0595705167360 -1.060E+00 1.900E-06 3.760E-01 1.952E-02 1.952E-02
ETOT 2 -1.0595803831320 -9.866E-06 1.387E-11 2.923E-04 6.780E-03 1.274E-02
ETOT 3 -1.0595804420169 -5.888E-08 3.497E-10 2.273E-06 1.801E-04 1.256E-02
ETOT 4 -1.0595804426466 -6.297E-10 4.463E-12 7.040E-09 7.714E-06 1.255E-02
ETOT 5 -1.0595804426490 -2.401E-12 2.488E-14 1.208E-11 7.130E-08 1.255E-02
ETOT 6 -1.0595804426490 -7.105E-15 7.809E-17 3.072E-14 3.446E-09 1.255E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.446E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.56304557E-03 sigma(3 2)= 6.97429773E-05
sigma(2 2)= -5.77218033E-03 sigma(3 1)= -1.48985404E-04
sigma(3 3)= -5.77218033E-03 sigma(2 1)= -1.48985404E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, 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: -7.105E-15, res2: 3.072E-14, residm: 7.809E-17, diffor: 3.446E-09, }
etotal : -1.05958044E+00
entropy : 0.00000000E+00
fermie : 2.72686331E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.56304557E-03, -1.48985404E-04, -1.48985404E-04, ]
- [ -1.48985404E-04, -5.77218033E-03, 6.97429773E-05, ]
- [ -1.48985404E-04, 6.97429773E-05, -5.77218033E-03, ]
pressure_GPa: 1.5797E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.8163E-01, 1.7819E-01, 1.7819E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.25518239E-02, 5.95038107E-03, 5.95038107E-03, ]
- [ 1.25518239E-02, -5.95038107E-03, -5.95038107E-03, ]
force_length_stats: {min: 1.51116628E-02, max: 1.51116628E-02, mean: 1.51116628E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.44913938
2 2.00000 2.47955769
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.064E-18; max= 78.091E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.581631158982 0.178190527493 0.178190527493
rms dE/dt= 2.6174E-02; max dE/dt= 3.7655E-02; dE/dt below (all hartree)
1 0.037655473618 -0.017851143126 -0.017851143126
2 -0.037655469606 0.017851143276 0.017851143276
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92335785941692 0.28288309780848 0.28288309780848
cartesian forces (hartree/bohr) at end:
1 -0.01255182387066 0.00595038106709 0.00595038106709
2 0.01255182387066 -0.00595038106709 -0.00595038106709
frms,max,avg= 8.7247226E-03 1.2551824E-02 -6.687E-10 -2.493E-11 -2.493E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.64544068025457 0.30598087124988 0.30598087124988
2 0.64544068025457 -0.30598087124988 -0.30598087124988
frms,max,avg= 4.4864324E-01 6.4544068E-01 -3.439E-08 -1.282E-09 -1.282E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.27269 Average Vxc (hartree)= -0.45155
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44495
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.35712230059308E+00
hartree : 9.10981329180200E-02
xc : -7.84727746256057E-01
Ewald energy : -1.04739049023723E+00
psp_core : 6.22030071870939E-03
local_psp : -6.81902940385533E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05958044264901E+00
total_energy_eV : -2.88326501554710E+01
band_energy : -1.68330262455247E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.56304557E-03 sigma(3 2)= 6.97429773E-05
sigma(2 2)= -5.77218033E-03 sigma(3 1)= -1.48985404E-04
sigma(3 3)= -5.77218033E-03 sigma(2 1)= -1.48985404E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.5797E+02 GPa]
- sigma(1 1)= -1.34249413E+02 sigma(3 2)= 2.05190889E+00
- sigma(2 2)= -1.69823380E+02 sigma(3 1)= -4.38330120E+00
- sigma(3 3)= -1.69823380E+02 sigma(2 1)= -4.38330120E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
--------------------------------------------------------------------------------
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: 5, 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 -1.0590053396178 -1.059E+00 5.308E-07 1.465E+00 3.457E-02 3.457E-02
ETOT 2 -1.0590968698829 -9.153E-05 1.266E-10 2.026E-03 3.598E-03 3.098E-02
ETOT 3 -1.0590972225718 -3.527E-07 2.090E-09 1.276E-05 1.838E-04 3.079E-02
ETOT 4 -1.0590972256706 -3.099E-09 7.502E-12 2.641E-08 8.757E-06 3.079E-02
ETOT 5 -1.0590972256799 -9.229E-12 6.601E-14 4.511E-11 2.537E-07 3.079E-02
ETOT 6 -1.0590972256799 -1.310E-14 6.746E-17 2.090E-13 6.160E-09 3.079E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.160E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.79295914E-03 sigma(3 2)= -4.81650274E-04
sigma(2 2)= -6.04841878E-03 sigma(3 1)= 7.23328476E-04
sigma(3 3)= -6.04841878E-03 sigma(2 1)= 7.23328476E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, 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: -1.310E-14, res2: 2.090E-13, residm: 6.746E-17, diffor: 6.160E-09, }
etotal : -1.05909723E+00
entropy : 0.00000000E+00
fermie : 2.32458017E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.79295914E-03, 7.23328476E-04, 7.23328476E-04, ]
- [ 7.23328476E-04, -6.04841878E-03, -4.81650274E-04, ]
- [ 7.23328476E-04, -4.81650274E-04, -6.04841878E-03, ]
pressure_GPa: 1.8525E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.8606E-01, 1.8741E-01, 1.8741E-01, H]
cartesian_forces: # hartree/bohr
- [ 3.07885888E-02, -2.17959349E-02, -2.17959349E-02, ]
- [ -3.07885888E-02, 2.17959349E-02, 2.17959349E-02, ]
force_length_stats: {min: 4.35667621E-02, max: 4.35667621E-02, mean: 4.35667621E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41205390
2 2.00000 2.46547851
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.970E-18; max= 67.465E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.686059136376 0.187410651258 0.187410651258
rms dE/dt= 7.5460E-02; max dE/dt= 9.2366E-02; dE/dt below (all hartree)
1 -0.092365767564 0.065387803980 0.065387803980
2 0.092365765252 -0.065387805441 -0.065387805441
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.08914057614514 0.29752033587896 0.29752033587896
cartesian forces (hartree/bohr) at end:
1 0.03078858880278 -0.02179593490346 -0.02179593490346
2 -0.03078858880278 0.02179593490346 0.02179593490346
frms,max,avg= 2.5153282E-02 3.0788589E-02 3.853E-10 2.435E-10 2.435E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 1.58321275901608 -1.12079194193939 -1.12079194193939
2 -1.58321275901608 1.12079194193939 1.12079194193939
frms,max,avg= 1.2934336E+00 1.5832128E+00 1.982E-08 1.252E-08 1.252E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.23246 Average Vxc (hartree)= -0.44629
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45425
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.44713554578865E+00
hartree : 1.24538779099154E-01
xc : -8.05250893838784E-01
Ewald energy : -9.74371972366408E-01
psp_core : 6.22030071870939E-03
local_psp : -8.57368985081189E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05909722567987E+00
total_energy_eV : -2.88195011530359E+01
band_energy : -2.14024560298360E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.79295914E-03 sigma(3 2)= -4.81650274E-04
sigma(2 2)= -6.04841878E-03 sigma(3 1)= 7.23328476E-04
sigma(3 3)= -6.04841878E-03 sigma(2 1)= 7.23328476E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.8525E+02 GPa]
- sigma(1 1)= -1.99855724E+02 sigma(3 2)= -1.41706379E+01
- sigma(2 2)= -1.77950594E+02 sigma(3 1)= 2.12810549E+01
- sigma(3 3)= -1.77950594E+02 sigma(2 1)= 2.12810549E+01
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.434E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 6
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
--------------------------------------------------------------------------------
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: 6, 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 -1.0526428771873 -1.053E+00 2.605E-06 1.883E+00 2.839E-02 2.839E-02
ETOT 2 -1.0527455832568 -1.027E-04 5.113E-11 2.436E-03 8.906E-03 2.016E-02
ETOT 3 -1.0527461286772 -5.454E-07 4.581E-09 9.975E-06 3.863E-04 1.979E-02
ETOT 4 -1.0527461323412 -3.664E-09 2.902E-11 2.653E-08 2.076E-05 1.977E-02
ETOT 5 -1.0527461323593 -1.809E-11 2.311E-13 2.604E-10 4.979E-07 1.977E-02
ETOT 6 -1.0527461323595 -1.903E-13 1.629E-15 4.306E-13 1.494E-08 1.977E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.494E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.83461121E-03 sigma(3 2)= 3.84868793E-04
sigma(2 2)= -5.30763672E-03 sigma(3 1)= 3.65398746E-04
sigma(3 3)= -5.30763672E-03 sigma(2 1)= 3.65398746E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, 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: -1.903E-13, res2: 4.306E-13, residm: 1.629E-15, diffor: 1.494E-08, }
etotal : -1.05274613E+00
entropy : 0.00000000E+00
fermie : 3.16163129E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.83461121E-03, 3.65398746E-04, 3.65398746E-04, ]
- [ 3.65398746E-04, -5.30763672E-03, 3.84868793E-04, ]
- [ 3.65398746E-04, 3.84868793E-04, -5.30763672E-03, ]
pressure_GPa: 1.4171E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.1371E-01, 2.6465E-01, 2.6465E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.90840645E-02, 1.97709508E-02, 1.97709508E-02, ]
- [ -1.90840645E-02, -1.97709508E-02, -1.97709508E-02, ]
force_length_stats: {min: 3.38523635E-02, max: 3.38523635E-02, mean: 3.38523635E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39209827
2 2.00000 2.42307398
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 78.593E-17; max= 16.286E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.413705179740 0.264651750001 0.264651750001
rms dE/dt= 5.8634E-02; max dE/dt= 5.9313E-02; dE/dt below (all hartree)
1 -0.057252194997 -0.059312855245 -0.059312855245
2 0.057252192152 0.059312849751 0.059312849751
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.65677005658213 0.42014302294271 0.42014302294271
cartesian forces (hartree/bohr) at end:
1 0.01908406452488 0.01977095083269 0.01977095083269
2 -0.01908406452488 -0.01977095083269 -0.01977095083269
frms,max,avg= 1.9544671E-02 1.9770951E-02 4.741E-10 9.158E-10 9.158E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.98134197196310 1.01666308308877 1.01666308308877
2 -0.98134197196310 -1.01666308308877 -1.01666308308877
frms,max,avg= 1.0050273E+00 1.0166631E+00 2.438E-08 4.709E-08 4.709E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31616 Average Vxc (hartree)= -0.45723
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43076
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.28723523118988E+00
hartree : 6.05648317098680E-02
xc : -7.66249290421416E-01
Ewald energy : -1.12001369322632E+00
psp_core : 6.22030071870939E-03
local_psp : -5.20503512330233E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05274613235952E+00
total_energy_eV : -2.86466791147652E+01
band_energy : -1.13475715023743E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.83461121E-03 sigma(3 2)= 3.84868793E-04
sigma(2 2)= -5.30763672E-03 sigma(3 1)= 3.65398746E-04
sigma(3 3)= -5.30763672E-03 sigma(2 1)= 3.65398746E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4171E+02 GPa]
- sigma(1 1)= -1.12818138E+02 sigma(3 2)= 1.13232289E+01
- sigma(2 2)= -1.56156037E+02 sigma(3 1)= 1.07504005E+01
- sigma(3 3)= -1.56156037E+02 sigma(2 1)= 1.07504005E+01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
--------------------------------------------------------------------------------
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: 6, 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 -1.0605564251663 -1.061E+00 1.367E-06 3.003E-01 7.436E-03 7.436E-03
ETOT 2 -1.0605746314409 -1.821E-05 4.767E-11 1.901E-04 4.582E-03 4.412E-03
ETOT 3 -1.0605746657966 -3.436E-08 3.259E-10 1.286E-06 1.358E-04 4.365E-03
ETOT 4 -1.0605746661425 -3.459E-10 2.954E-12 5.182E-09 4.266E-06 4.362E-03
ETOT 5 -1.0605746661442 -1.708E-12 1.096E-14 2.096E-11 1.448E-07 4.362E-03
ETOT 6 -1.0605746661442 -7.772E-15 8.076E-17 4.430E-14 5.206E-09 4.362E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.206E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.77483627E-03 sigma(3 2)= -1.12196820E-04
sigma(2 2)= -5.81621406E-03 sigma(3 1)= -1.48837625E-04
sigma(3 3)= -5.81621406E-03 sigma(2 1)= -1.48837625E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, 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: -7.772E-15, res2: 4.430E-14, residm: 8.076E-17, diffor: 5.206E-09, }
etotal : -1.06057467E+00
entropy : 0.00000000E+00
fermie : 2.50553450E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.77483627E-03, -1.48837625E-04, -1.48837625E-04, ]
- [ -1.48837625E-04, -5.81621406E-03, -1.12196820E-04, ]
- [ -1.48837625E-04, -1.12196820E-04, -5.81621406E-03, ]
pressure_GPa: 1.7071E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.7578E-01, 1.6717E-01, 1.6717E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.71378939E-03, -4.36178328E-03, -4.36178328E-03, ]
- [ 2.71378939E-03, 4.36178328E-03, 4.36178328E-03, ]
force_length_stats: {min: 6.73906221E-03, max: 6.73906221E-03, mean: 6.73906221E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43947370
2 2.00000 2.44612638
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.529E-18; max= 80.762E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.375782684639 0.167166079196 0.167166079196
rms dE/dt= 1.1672E-02; max dE/dt= 1.3085E-02; dE/dt below (all hartree)
1 0.008141369617 0.013085350489 0.013085350489
2 -0.008141366714 -0.013085349165 -0.013085349165
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.59656689628154 0.26538143747941 0.26538143747941
cartesian forces (hartree/bohr) at end:
1 -0.00271378938846 -0.00436178327563 -0.00436178327563
2 0.00271378938846 0.00436178327563 0.00436178327563
frms,max,avg= 3.8907994E-03 4.3617833E-03 -4.838E-10 -2.207E-10 -2.207E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13954864942390 -0.22429189523025 -0.22429189523025
2 0.13954864942390 0.22429189523025 0.22429189523025
frms,max,avg= 2.0007293E-01 2.2429190E-01 -2.488E-08 -1.135E-08 -1.135E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25055 Average Vxc (hartree)= -0.44865
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44991
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.40373662121887E+00
hartree : 1.08909335366523E-01
xc : -7.95638043985685E-01
Ewald energy : -1.00809108867848E+00
psp_core : 6.22030071870939E-03
local_psp : -7.75711790784153E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06057466614422E+00
total_energy_eV : -2.88597043526416E+01
band_energy : -1.94319745863529E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.77483627E-03 sigma(3 2)= -1.12196820E-04
sigma(2 2)= -5.81621406E-03 sigma(3 1)= -1.48837625E-04
sigma(3 3)= -5.81621406E-03 sigma(2 1)= -1.48837625E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.7071E+02 GPa]
- sigma(1 1)= -1.69901520E+02 sigma(3 2)= -3.30094384E+00
- sigma(2 2)= -1.71118897E+02 sigma(3 1)= -4.37895338E+00
- sigma(3 3)= -1.71118897E+02 sigma(2 1)= -4.37895338E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
--------------------------------------------------------------------------------
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: 6, 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 -1.0592091941366 -1.059E+00 2.810E-06 1.573E-02 5.549E-04 5.549E-04
ETOT 2 -1.0592098121129 -6.180E-07 3.580E-13 1.534E-05 7.198E-04 1.275E-03
ETOT 3 -1.0592098154593 -3.346E-09 1.465E-11 1.351E-07 2.814E-05 1.303E-03
ETOT 4 -1.0592098154972 -3.786E-11 1.566E-13 2.465E-10 1.877E-06 1.305E-03
ETOT 5 -1.0592098154973 -7.194E-14 6.028E-16 6.908E-13 3.698E-09 1.305E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 3.698E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.65650514E-03 sigma(3 2)= -1.23927458E-06
sigma(2 2)= -5.84127226E-03 sigma(3 1)= 7.17818197E-14
sigma(3 3)= -5.84127226E-03 sigma(2 1)= 7.17818197E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, 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: -7.194E-14, res2: 6.908E-13, residm: 6.028E-16, diffor: 3.698E-09, }
etotal : -1.05920982E+00
entropy : 0.00000000E+00
fermie : 2.57750812E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.65650514E-03, 7.17818197E-14, 7.17818197E-14, ]
- [ 7.17818197E-14, -5.84127226E-03, -1.23927458E-06, ]
- [ 7.17818197E-14, -1.23927458E-06, -5.84127226E-03, ]
pressure_GPa: 1.6024E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.2032E-01, 1.2032E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.35586041E-11, 1.30474185E-03, 1.30474185E-03, ]
- [ 1.35586041E-11, -1.30474185E-03, -1.30474185E-03, ]
force_length_stats: {min: 1.84518362E-03, max: 1.84518362E-03, mean: 1.84518362E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.48961055
2 2.00000 2.52190606
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.937E-17; max= 60.283E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000044 0.120320339132 0.120320339132
rms dE/dt= 3.1960E-03; max dE/dt= 3.9142E-03; dE/dt below (all hartree)
1 0.000000000040 -0.003914221270 -0.003914221270
2 -0.000000000042 0.003914229810 0.003914229810
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581295417 0.19101234359533 0.19101234359533
cartesian forces (hartree/bohr) at end:
1 -0.00000000001356 0.00130474184679 0.00130474184679
2 0.00000000001356 -0.00130474184679 -0.00130474184679
frms,max,avg= 1.0653173E-03 1.3047418E-03 3.878E-13 -1.423E-09 -1.423E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000069721 0.06709251769493 0.06709251769493
2 0.00000000069721 -0.06709251769493 -0.06709251769493
frms,max,avg= 5.4780811E-02 6.7092518E-02 1.994E-11 -7.319E-08 -7.319E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25775 Average Vxc (hartree)= -0.45028
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45107
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36588628605725E+00
hartree : 9.60907001082194E-02
xc : -7.87608001867196E-01
Ewald energy : -1.02440548909995E+00
psp_core : 6.22030071870939E-03
local_psp : -7.15393611414286E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05920981549726E+00
total_energy_eV : -2.88225648777756E+01
band_energy : -1.86872039206242E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.65650514E-03 sigma(3 2)= -1.23927458E-06
sigma(2 2)= -5.84127226E-03 sigma(3 1)= 7.17818197E-14
sigma(3 3)= -5.84127226E-03 sigma(2 1)= 7.17818197E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.6024E+02 GPa]
- sigma(1 1)= -1.36999088E+02 sigma(3 2)= -3.64607109E-02
- sigma(2 2)= -1.71856134E+02 sigma(3 1)= 2.11189369E-09
- sigma(3 3)= -1.71856134E+02 sigma(2 1)= 2.11189369E-09
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
--------------------------------------------------------------------------------
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: 6, 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 -1.0605564170644 -1.061E+00 1.383E-06 3.003E-01 7.444E-03 7.444E-03
ETOT 2 -1.0605746310680 -1.821E-05 4.944E-11 1.902E-04 4.590E-03 4.412E-03
ETOT 3 -1.0605746657902 -3.472E-08 3.293E-10 1.286E-06 1.356E-04 4.365E-03
ETOT 4 -1.0605746661377 -3.476E-10 3.000E-12 5.228E-09 4.269E-06 4.362E-03
ETOT 5 -1.0605746661395 -1.736E-12 1.118E-14 2.144E-11 1.459E-07 4.362E-03
ETOT 6 -1.0605746661395 -5.551E-15 8.269E-17 4.473E-14 5.244E-09 4.362E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.244E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.77483628E-03 sigma(3 2)= -1.12196822E-04
sigma(2 2)= -5.81621407E-03 sigma(3 1)= 1.48837631E-04
sigma(3 3)= -5.81621407E-03 sigma(2 1)= 1.48837631E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, 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: -5.551E-15, res2: 4.473E-14, residm: 8.269E-17, diffor: 5.244E-09, }
etotal : -1.06057467E+00
entropy : 0.00000000E+00
fermie : 2.50553450E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.77483628E-03, 1.48837631E-04, 1.48837631E-04, ]
- [ 1.48837631E-04, -5.81621407E-03, -1.12196822E-04, ]
- [ 1.48837631E-04, -1.12196822E-04, -5.81621407E-03, ]
pressure_GPa: 1.7071E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.2422E-01, 1.6717E-01, 1.6717E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.71378968E-03, -4.36178343E-03, -4.36178343E-03, ]
- [ -2.71378968E-03, 4.36178343E-03, 4.36178343E-03, ]
force_length_stats: {min: 6.73906254E-03, max: 6.73906254E-03, mean: 6.73906254E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.43947370
2 2.00000 2.44612638
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.446E-18; max= 82.695E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.624217315908 0.167166079185 0.167166079185
rms dE/dt= 1.1672E-02; max dE/dt= 1.3085E-02; dE/dt below (all hartree)
1 -0.008141370496 0.013085350966 0.013085350966
2 0.008141367588 -0.013085349632 -0.013085349632
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.99096473035668 0.26538143746212 0.26538143746212
cartesian forces (hartree/bohr) at end:
1 0.00271378968072 -0.00436178343296 -0.00436178343296
2 -0.00271378968072 0.00436178343296 0.00436178343296
frms,max,avg= 3.8907996E-03 4.3617834E-03 4.846E-10 -2.224E-10 -2.224E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.13954866445221 -0.22429190332041 -0.22429190332041
2 -0.13954866445221 0.22429190332041 0.22429190332041
frms,max,avg= 2.0007294E-01 2.2429190E-01 2.492E-08 -1.144E-08 -1.144E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25055 Average Vxc (hartree)= -0.44865
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45064
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.40373662179098E+00
hartree : 1.08909335577964E-01
xc : -7.95638044115462E-01
Ewald energy : -1.00809108821110E+00
psp_core : 6.22030071870939E-03
local_psp : -7.75711791900565E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06057466613947E+00
total_energy_eV : -2.88597043525125E+01
band_energy : -1.94319746189893E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.77483628E-03 sigma(3 2)= -1.12196822E-04
sigma(2 2)= -5.81621407E-03 sigma(3 1)= 1.48837631E-04
sigma(3 3)= -5.81621407E-03 sigma(2 1)= 1.48837631E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.7071E+02 GPa]
- sigma(1 1)= -1.69901521E+02 sigma(3 2)= -3.30094392E+00
- sigma(2 2)= -1.71118897E+02 sigma(3 1)= 4.37895354E+00
- sigma(3 3)= -1.71118897E+02 sigma(2 1)= 4.37895354E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
--------------------------------------------------------------------------------
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: 6, 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 -1.0526427748099 -1.053E+00 1.721E-06 1.883E+00 2.838E-02 2.838E-02
ETOT 2 -1.0527455840581 -1.028E-04 5.172E-11 2.436E-03 8.896E-03 2.016E-02
ETOT 3 -1.0527461286957 -5.446E-07 4.561E-09 9.974E-06 3.865E-04 1.979E-02
ETOT 4 -1.0527461323556 -3.660E-09 2.897E-11 2.648E-08 2.076E-05 1.977E-02
ETOT 5 -1.0527461323736 -1.802E-11 2.306E-13 2.598E-10 4.972E-07 1.977E-02
ETOT 6 -1.0527461323738 -1.867E-13 1.624E-15 4.305E-13 1.488E-08 1.977E-02
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.488E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.83461121E-03 sigma(3 2)= 3.84868793E-04
sigma(2 2)= -5.30763672E-03 sigma(3 1)= -3.65398746E-04
sigma(3 3)= -5.30763672E-03 sigma(2 1)= -3.65398746E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, 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: -1.867E-13, res2: 4.305E-13, residm: 1.624E-15, diffor: 1.488E-08, }
etotal : -1.05274613E+00
entropy : 0.00000000E+00
fermie : 3.16163129E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.83461121E-03, -3.65398746E-04, -3.65398746E-04, ]
- [ -3.65398746E-04, -5.30763672E-03, 3.84868793E-04, ]
- [ -3.65398746E-04, 3.84868793E-04, -5.30763672E-03, ]
pressure_GPa: 1.4171E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.8629E-01, 2.6465E-01, 2.6465E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.90840645E-02, 1.97709508E-02, 1.97709508E-02, ]
- [ 1.90840645E-02, -1.97709508E-02, -1.97709508E-02, ]
force_length_stats: {min: 3.38523635E-02, max: 3.38523635E-02, mean: 3.38523635E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.39209827
2 2.00000 2.42307398
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 78.412E-17; max= 16.235E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.586294820239 0.264651749871 0.264651749871
rms dE/dt= 5.8634E-02; max dE/dt= 5.9313E-02; dE/dt below (all hartree)
1 0.057252194997 -0.059312855196 -0.059312855196
2 -0.057252192154 0.059312849719 0.059312849719
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.93076156915506 0.42014302273531 0.42014302273531
cartesian forces (hartree/bohr) at end:
1 -0.01908406452523 0.01977095081919 0.01977095081919
2 0.01908406452523 -0.01977095081919 -0.01977095081919
frms,max,avg= 1.9544671E-02 1.9770951E-02 -4.739E-10 9.128E-10 9.128E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.98134197198110 1.01666308239489 1.01666308239489
2 0.98134197198110 -1.01666308239489 -1.01666308239489
frms,max,avg= 1.0050273E+00 1.0166631E+00 -2.437E-08 4.694E-08 4.694E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.31616 Average Vxc (hartree)= -0.45723
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.43131
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.28723523128589E+00
hartree : 6.05648317538105E-02
xc : -7.66249290448035E-01
Ewald energy : -1.12001369313243E+00
psp_core : 6.22030071870939E-03
local_psp : -5.20503512551768E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05274613237383E+00
total_energy_eV : -2.86466791151546E+01
band_energy : -1.13475715096410E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.83461121E-03 sigma(3 2)= 3.84868793E-04
sigma(2 2)= -5.30763672E-03 sigma(3 1)= -3.65398746E-04
sigma(3 3)= -5.30763672E-03 sigma(2 1)= -3.65398746E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.4171E+02 GPa]
- sigma(1 1)= -1.12818138E+02 sigma(3 2)= 1.13232289E+01
- sigma(2 2)= -1.56156037E+02 sigma(3 1)= -1.07504004E+01
- sigma(3 3)= -1.56156037E+02 sigma(2 1)= -1.07504004E+01
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.951E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 7
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
--------------------------------------------------------------------------------
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: 7, 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 -1.0610901396247 -1.061E+00 8.011E-07 1.743E+00 4.532E-03 4.532E-03
ETOT 2 -1.0611814988356 -9.136E-05 1.714E-10 2.763E-03 4.073E-03 1.780E-03
ETOT 3 -1.0611820061902 -5.074E-07 3.283E-09 1.749E-05 1.743E-04 1.624E-03
ETOT 4 -1.0611820105186 -4.328E-09 9.602E-12 3.133E-08 8.496E-06 1.616E-03
ETOT 5 -1.0611820105304 -1.175E-11 9.688E-14 4.711E-11 1.873E-07 1.616E-03
ETOT 6 -1.0611820105304 -1.288E-14 1.575E-16 3.028E-13 4.142E-09 1.616E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 4.142E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.60643995E-03 sigma(3 2)= -9.31190711E-05
sigma(2 2)= -5.76908874E-03 sigma(3 1)= -1.08544483E-04
sigma(3 3)= -5.76908874E-03 sigma(2 1)= -1.08544483E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, 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: -1.288E-14, res2: 3.028E-13, residm: 1.575E-16, diffor: 4.142E-09, }
etotal : -1.06118201E+00
entropy : 0.00000000E+00
fermie : 2.57681492E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.60643995E-03, -1.08544483E-04, -1.08544483E-04, ]
- [ -1.08544483E-04, -5.76908874E-03, -9.31190711E-05, ]
- [ -1.08544483E-04, -9.31190711E-05, -5.76908874E-03, ]
pressure_GPa: 1.6814E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3467E-01, 2.0655E-01, 2.0655E-01, H]
cartesian_forces: # hartree/bohr
- [ 4.99774638E-04, -1.61578952E-03, -1.61578952E-03, ]
- [ -4.99774638E-04, 1.61578952E-03, 1.61578952E-03, ]
force_length_stats: {min: 2.33908662E-03, max: 2.33908662E-03, mean: 2.33908662E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41512309
2 2.00000 2.46358618
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 67.273E-18; max= 15.752E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.334669010016 0.206545879910 0.206545879910
rms dE/dt= 4.0514E-03; max dE/dt= 4.8474E-03; dE/dt below (all hartree)
1 -0.001499322304 0.004847367837 0.004847367837
2 0.001499325522 -0.004847369273 -0.004847369273
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.53129763756481 0.32789811652989 0.32789811652989
cartesian forces (hartree/bohr) at end:
1 0.00049977463765 -0.00161578951837 -0.00161578951837
2 -0.00049977463765 0.00161578951837 0.00161578951837
frms,max,avg= 1.3504723E-03 1.6157895E-03 -5.363E-10 2.393E-10 2.393E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.02569944299889 -0.08308723071918 -0.08308723071918
2 -0.02569944299889 0.08308723071918 0.08308723071918
frms,max,avg= 6.9444071E-02 8.3087231E-02 -2.758E-08 1.230E-08 1.230E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25768 Average Vxc (hartree)= -0.44930
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44635
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39885065217464E+00
hartree : 1.06211653645839E-01
xc : -7.94114241417491E-01
Ewald energy : -1.02063241912813E+00
psp_core : 6.22030071870939E-03
local_psp : -7.57717956523945E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06118201053038E+00
total_energy_eV : -2.88762310338686E+01
band_energy : -1.84596399822856E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.60643995E-03 sigma(3 2)= -9.31190711E-05
sigma(2 2)= -5.76908874E-03 sigma(3 1)= -1.08544483E-04
sigma(3 3)= -5.76908874E-03 sigma(2 1)= -1.08544483E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.6814E+02 GPa]
- sigma(1 1)= -1.64947130E+02 sigma(3 2)= -2.73965720E+00
- sigma(2 2)= -1.69732422E+02 sigma(3 1)= -3.19348842E+00
- sigma(3 3)= -1.69732422E+02 sigma(2 1)= -3.19348842E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
--------------------------------------------------------------------------------
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: 7, 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 -1.0600169344634 -1.060E+00 2.116E-06 2.598E-01 1.372E-02 1.372E-02
ETOT 2 -1.0600250749638 -8.141E-06 2.259E-12 2.197E-04 5.355E-03 8.367E-03
ETOT 3 -1.0600251177726 -4.281E-08 3.726E-10 1.797E-06 1.338E-04 8.233E-03
ETOT 4 -1.0600251182487 -4.761E-10 4.206E-12 6.560E-09 5.346E-06 8.228E-03
ETOT 5 -1.0600251182512 -2.472E-12 2.425E-14 1.769E-11 6.295E-08 8.228E-03
ETOT 6 -1.0600251182512 -8.438E-15 8.696E-17 3.159E-14 5.832E-09 8.228E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.832E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.93292226E-03 sigma(3 2)= 2.88660542E-06
sigma(2 2)= -5.80590055E-03 sigma(3 1)= 6.05871681E-05
sigma(3 3)= -5.80590055E-03 sigma(2 1)= 6.05871681E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, 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: -8.438E-15, res2: 3.159E-14, residm: 8.696E-17, diffor: 5.832E-09, }
etotal : -1.06002512E+00
entropy : 0.00000000E+00
fermie : 2.62474530E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.93292226E-03, 6.05871681E-05, 6.05871681E-05, ]
- [ 6.05871681E-05, -5.80590055E-03, 2.88660542E-06, ]
- [ 6.05871681E-05, 2.88660542E-06, -5.80590055E-03, ]
pressure_GPa: 1.6225E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.1951E-01, 1.5804E-01, 1.5804E-01, H]
cartesian_forces: # hartree/bohr
- [ 8.22785814E-03, 2.03375394E-03, 2.03375394E-03, ]
- [ -8.22785814E-03, -2.03375394E-03, -2.03375394E-03, ]
force_length_stats: {min: 8.71607479E-03, max: 8.71607479E-03, mean: 8.71607479E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45860800
2 2.00000 2.47768262
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.214E-18; max= 86.957E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.419514452352 0.158044055890 0.158044055890
rms dE/dt= 1.5097E-02; max dE/dt= 2.4684E-02; dE/dt below (all hartree)
1 -0.024683576144 -0.006101261599 -0.006101261599
2 0.024683572693 0.006101262020 0.006101262020
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.66599246057696 0.25089993699033 0.25089993699033
cartesian forces (hartree/bohr) at end:
1 0.00822785813944 0.00203375393651 0.00203375393651
2 -0.00822785813944 -0.00203375393651 -0.00203375393651
frms,max,avg= 5.0322281E-03 8.2278581E-03 5.751E-10 -7.017E-11 -7.017E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.42309344118314 0.10457982344076 0.10457982344076
2 -0.42309344118314 -0.10457982344076 -0.10457982344076
frms,max,avg= 2.5876755E-01 4.2309344E-01 2.957E-08 -3.608E-09 -3.608E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26247 Average Vxc (hartree)= -0.45033
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44784
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.37329780209524E+00
hartree : 9.78050089407787E-02
xc : -7.88783121454803E-01
Ewald energy : -1.02963757772290E+00
psp_core : 6.22030071870939E-03
local_psp : -7.18927530828201E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06002511825117E+00
total_energy_eV : -2.88447503939746E+01
band_energy : -1.81122863289809E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.93292226E-03 sigma(3 2)= 2.88660542E-06
sigma(2 2)= -5.80590055E-03 sigma(3 1)= 6.05871681E-05
sigma(3 3)= -5.80590055E-03 sigma(2 1)= 6.05871681E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6225E+02 GPa]
- sigma(1 1)= -1.45131559E+02 sigma(3 2)= 8.49268493E-02
- sigma(2 2)= -1.70815463E+02 sigma(3 1)= 1.78253573E+00
- sigma(3 3)= -1.70815463E+02 sigma(2 1)= 1.78253573E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
--------------------------------------------------------------------------------
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: 7, 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 -1.0592379367709 -1.059E+00 2.826E-06 6.660E-03 3.964E-04 3.964E-04
ETOT 2 -1.0592382122171 -2.754E-07 2.238E-13 6.757E-06 4.603E-04 8.567E-04
ETOT 3 -1.0592382136790 -1.462E-09 5.618E-12 6.119E-08 1.827E-05 8.750E-04
ETOT 4 -1.0592382136960 -1.702E-11 6.888E-14 1.052E-10 1.217E-06 8.762E-04
ETOT 5 -1.0592382136961 -2.975E-14 2.286E-16 2.792E-13 5.785E-09 8.762E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 5.785E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.72580197E-03 sigma(3 2)= -5.81588087E-06
sigma(2 2)= -5.83587737E-03 sigma(3 1)= 6.29127028E-14
sigma(3 3)= -5.83587737E-03 sigma(2 1)= 6.29127028E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, 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: -2.975E-14, res2: 2.792E-13, residm: 2.286E-16, diffor: 5.785E-09, }
etotal : -1.05923821E+00
entropy : 0.00000000E+00
fermie : 2.56147365E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.72580197E-03, 6.29127028E-14, 6.29127028E-14, ]
- [ 6.29127028E-14, -5.83587737E-03, -5.81588087E-06, ]
- [ 6.29127028E-14, -5.81588087E-06, -5.83587737E-03, ]
pressure_GPa: 1.6081E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.1597E-01, 1.1597E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.39984184E-11, 8.76203496E-04, 8.76203496E-04, ]
- [ 1.39984184E-11, -8.76203496E-04, -8.76203496E-04, ]
force_length_stats: {min: 1.23913887E-03, max: 1.23913887E-03, mean: 1.23913887E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49126759
2 2.00000 2.51824160
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.319E-17; max= 22.865E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000063 0.115971199643 0.115971199643
rms dE/dt= 2.1463E-03; max dE/dt= 2.6286E-03; dE/dt below (all hartree)
1 0.000000000042 -0.002628607800 -0.002628607800
2 -0.000000000042 0.002628613177 0.002628613177
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581298432 0.18410794711121 0.18410794711121
cartesian forces (hartree/bohr) at end:
1 -0.00000000001400 0.00087620349617 0.00087620349617
2 0.00000000001400 -0.00087620349617 -0.00087620349617
frms,max,avg= 7.1541716E-04 8.7620350E-04 1.481E-13 -8.962E-10 -8.962E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000071983 0.04505619154906 0.04505619154906
2 0.00000000071983 -0.04505619154906 -0.04505619154906
frms,max,avg= 3.6788226E-02 4.5056192E-02 7.617E-12 -4.608E-08 -4.608E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25615 Average Vxc (hartree)= -0.45008
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45168
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.36837500937835E+00
hartree : 9.71213442217844E-02
xc : -7.88232313452717E-01
Ewald energy : -1.02143669414891E+00
psp_core : 6.22030071870939E-03
local_psp : -7.21285860413294E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05923821369608E+00
total_energy_eV : -2.88233376320646E+01
band_energy : -1.89038934228561E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.72580197E-03 sigma(3 2)= -5.81588087E-06
sigma(2 2)= -5.83587737E-03 sigma(3 1)= 6.29127028E-14
sigma(3 3)= -5.83587737E-03 sigma(2 1)= 6.29127028E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.6081E+02 GPa]
- sigma(1 1)= -1.39037871E+02 sigma(3 2)= -1.71109094E-01
- sigma(2 2)= -1.71697411E+02 sigma(3 1)= 1.85095531E-09
- sigma(3 3)= -1.71697411E+02 sigma(2 1)= 1.85095531E-09
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
--------------------------------------------------------------------------------
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: 7, 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 -1.0600168954688 -1.060E+00 2.016E-06 2.598E-01 1.371E-02 1.371E-02
ETOT 2 -1.0600250745013 -8.179E-06 2.280E-12 2.203E-04 5.344E-03 8.367E-03
ETOT 3 -1.0600251177479 -4.325E-08 3.834E-10 1.802E-06 1.339E-04 8.233E-03
ETOT 4 -1.0600251182267 -4.789E-10 4.244E-12 6.633E-09 5.346E-06 8.228E-03
ETOT 5 -1.0600251182292 -2.505E-12 2.334E-14 1.808E-11 6.324E-08 8.228E-03
ETOT 6 -1.0600251182293 -1.266E-14 8.874E-17 3.164E-14 5.815E-09 8.228E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.815E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.93292223E-03 sigma(3 2)= 2.88660879E-06
sigma(2 2)= -5.80590055E-03 sigma(3 1)= -6.05871730E-05
sigma(3 3)= -5.80590055E-03 sigma(2 1)= -6.05871730E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, 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: -1.266E-14, res2: 3.164E-14, residm: 8.874E-17, diffor: 5.815E-09, }
etotal : -1.06002512E+00
entropy : 0.00000000E+00
fermie : 2.62474530E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.93292223E-03, -6.05871730E-05, -6.05871730E-05, ]
- [ -6.05871730E-05, -5.80590055E-03, 2.88660879E-06, ]
- [ -6.05871730E-05, 2.88660879E-06, -5.80590055E-03, ]
pressure_GPa: 1.6225E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.8049E-01, 1.5804E-01, 1.5804E-01, H]
cartesian_forces: # hartree/bohr
- [ -8.22785840E-03, 2.03375415E-03, 2.03375415E-03, ]
- [ 8.22785840E-03, -2.03375415E-03, -2.03375415E-03, ]
force_length_stats: {min: 8.71607513E-03, max: 8.71607513E-03, mean: 8.71607513E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45860800
2 2.00000 2.47768262
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.798E-18; max= 88.739E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.580485547108 0.158044056594 0.158044056594
rms dE/dt= 1.5097E-02; max dE/dt= 2.4684E-02; dE/dt below (all hartree)
1 0.024683576940 -0.006101262218 -0.006101262218
2 -0.024683573463 0.006101262664 0.006101262664
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92153916433557 0.25089993810756 0.25089993810756
cartesian forces (hartree/bohr) at end:
1 -0.00822785840052 0.00203375414695 0.00203375414695
2 0.00822785840052 -0.00203375414695 -0.00203375414695
frms,max,avg= 5.0322283E-03 8.2278584E-03 -5.794E-10 -7.426E-11 -7.426E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.42309345460811 0.10457983426213 0.10457983426213
2 0.42309345460811 -0.10457983426213 -0.10457983426213
frms,max,avg= 2.5876756E-01 4.2309345E-01 -2.979E-08 -3.818E-09 -3.818E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.26247 Average Vxc (hartree)= -0.45033
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44833
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.37329780112326E+00
hartree : 9.78050085550253E-02
xc : -7.88783121220224E-01
Ewald energy : -1.02963757866385E+00
psp_core : 6.22030071870939E-03
local_psp : -7.18927528742183E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06002511822926E+00
total_energy_eV : -2.88447503933783E+01
band_energy : -1.81122862635012E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.93292223E-03 sigma(3 2)= 2.88660879E-06
sigma(2 2)= -5.80590055E-03 sigma(3 1)= -6.05871730E-05
sigma(3 3)= -5.80590055E-03 sigma(2 1)= -6.05871730E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6225E+02 GPa]
- sigma(1 1)= -1.45131558E+02 sigma(3 2)= 8.49269484E-02
- sigma(2 2)= -1.70815463E+02 sigma(3 1)= -1.78253587E+00
- sigma(3 3)= -1.70815463E+02 sigma(2 1)= -1.78253587E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
--------------------------------------------------------------------------------
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: 7, 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 -1.0610901989731 -1.061E+00 7.503E-07 1.743E+00 4.533E-03 4.533E-03
ETOT 2 -1.0611814974530 -9.130E-05 1.728E-10 2.764E-03 4.079E-03 1.780E-03
ETOT 3 -1.0611820061906 -5.087E-07 3.312E-09 1.749E-05 1.742E-04 1.624E-03
ETOT 4 -1.0611820105168 -4.326E-09 9.601E-12 3.147E-08 8.501E-06 1.616E-03
ETOT 5 -1.0611820105287 -1.185E-11 9.781E-14 4.758E-11 1.883E-07 1.616E-03
ETOT 6 -1.0611820105287 -2.109E-14 1.591E-16 3.048E-13 4.116E-09 1.616E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 4.116E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.60643996E-03 sigma(3 2)= -9.31190739E-05
sigma(2 2)= -5.76908874E-03 sigma(3 1)= 1.08544488E-04
sigma(3 3)= -5.76908874E-03 sigma(2 1)= 1.08544488E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, 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: -2.109E-14, res2: 3.048E-13, residm: 1.591E-16, diffor: 4.116E-09, }
etotal : -1.06118201E+00
entropy : 0.00000000E+00
fermie : 2.57681492E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.60643996E-03, 1.08544488E-04, 1.08544488E-04, ]
- [ 1.08544488E-04, -5.76908874E-03, -9.31190739E-05, ]
- [ 1.08544488E-04, -9.31190739E-05, -5.76908874E-03, ]
pressure_GPa: 1.6814E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6533E-01, 2.0655E-01, 2.0655E-01, H]
cartesian_forces: # hartree/bohr
- [ -4.99774399E-04, -1.61578968E-03, -1.61578968E-03, ]
- [ 4.99774399E-04, 1.61578968E-03, 1.61578968E-03, ]
force_length_stats: {min: 2.33908679E-03, max: 2.33908679E-03, mean: 2.33908679E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41512309
2 2.00000 2.46358618
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 67.961E-18; max= 15.911E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.665330990208 0.206545879701 0.206545879701
rms dE/dt= 4.0514E-03; max dE/dt= 4.8474E-03; dE/dt below (all hartree)
1 0.001499321581 0.004847368321 0.004847368321
2 -0.001499324815 -0.004847369758 -0.004847369758
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05623398856024 0.32789811619731 0.32789811619731
cartesian forces (hartree/bohr) at end:
1 -0.00049977439939 -0.00161578967986 -0.00161578967986
2 0.00049977439939 0.00161578967986 0.00161578967986
frms,max,avg= 1.3504724E-03 1.6157897E-03 5.390E-10 2.395E-10 2.395E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.02569943074753 -0.08308723902297 -0.08308723902297
2 0.02569943074753 0.08308723902297 0.08308723902297
frms,max,avg= 6.9444077E-02 8.3087239E-02 2.772E-08 1.232E-08 1.232E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25768 Average Vxc (hartree)= -0.44930
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44729
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39885065267407E+00
hartree : 1.06211653837078E-01
xc : -7.94114241534122E-01
Ewald energy : -1.02063241867528E+00
psp_core : 6.22030071870939E-03
local_psp : -7.57717957549142E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06118201052868E+00
total_energy_eV : -2.88762310338226E+01
band_energy : -1.84596400188110E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.60643996E-03 sigma(3 2)= -9.31190739E-05
sigma(2 2)= -5.76908874E-03 sigma(3 1)= 1.08544488E-04
sigma(3 3)= -5.76908874E-03 sigma(2 1)= 1.08544488E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.6814E+02 GPa]
- sigma(1 1)= -1.64947131E+02 sigma(3 2)= -2.73965728E+00
- sigma(2 2)= -1.69732422E+02 sigma(3 1)= 3.19348856E+00
- sigma(3 3)= -1.69732422E+02 sigma(2 1)= 3.19348856E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.600E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 8
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
--------------------------------------------------------------------------------
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: 8, 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 -1.0611671322627 -1.061E+00 8.316E-07 2.257E-03 2.986E-03 2.986E-03
ETOT 2 -1.0611672390884 -1.068E-07 2.352E-14 1.805E-06 3.951E-04 2.591E-03
ETOT 3 -1.0611672395245 -4.361E-10 3.089E-12 1.881E-08 9.199E-06 2.582E-03
ETOT 4 -1.0611672395306 -6.105E-12 5.179E-14 6.543E-11 4.270E-07 2.581E-03
ETOT 5 -1.0611672395307 -1.776E-14 2.049E-16 2.024E-13 1.469E-08 2.581E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.469E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.51303547E-03 sigma(3 2)= -6.29564255E-05
sigma(2 2)= -5.74904911E-03 sigma(3 1)= -6.40833520E-05
sigma(3 3)= -5.74904911E-03 sigma(2 1)= -6.40833520E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, 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: -1.776E-14, res2: 2.024E-13, residm: 2.049E-16, diffor: 1.469E-08, }
etotal : -1.06116724E+00
entropy : 0.00000000E+00
fermie : 2.59841772E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.51303547E-03, -6.40833520E-05, -6.40833520E-05, ]
- [ -6.40833520E-05, -5.74904911E-03, -6.29564255E-05, ]
- [ -6.40833520E-05, -6.29564255E-05, -5.74904911E-03, ]
pressure_GPa: 1.6683E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3847E-01, 2.0709E-01, 2.0709E-01, H]
cartesian_forces: # hartree/bohr
- [ 2.58139785E-03, -2.04648756E-04, -2.04648756E-04, ]
- [ -2.58139785E-03, 2.04648756E-04, 2.04648756E-04, ]
force_length_stats: {min: 2.59757138E-03, max: 2.59757138E-03, mean: 2.59757138E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41592751
2 2.00000 2.46935742
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 87.854E-18; max= 20.487E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.338473476302 0.207091724625 0.207091724625
rms dE/dt= 4.4991E-03; max dE/dt= 7.7442E-03; dE/dt below (all hartree)
1 -0.007744196798 0.000613946753 0.000613946753
2 0.007744190295 -0.000613945785 -0.000613945785
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.53733734811406 0.32876466227683 0.32876466227683
cartesian forces (hartree/bohr) at end:
1 0.00258139784881 -0.00020464875640 -0.00020464875640
2 -0.00258139784881 0.00020464875640 0.00020464875640
frms,max,avg= 1.4997085E-03 2.5813978E-03 1.084E-09 -1.612E-10 -1.612E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.13274080330560 -0.01052346128386 -0.01052346128386
2 -0.13274080330560 0.01052346128386 0.01052346128386
frms,max,avg= 7.7118107E-02 1.3274080E-01 5.574E-08 -8.291E-09 -8.291E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25984 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)
-0.44582
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.39448935797866E+00
hartree : 1.04548480185643E-01
xc : -7.93097929406365E-01
Ewald energy : -1.02444191216982E+00
psp_core : 6.22030071870939E-03
local_psp : -7.48885536837477E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06116723953065E+00
total_energy_eV : -2.88758290945252E+01
band_energy : -1.82108615868975E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.51303547E-03 sigma(3 2)= -6.29564255E-05
sigma(2 2)= -5.74904911E-03 sigma(3 1)= -6.40833520E-05
sigma(3 3)= -5.74904911E-03 sigma(2 1)= -6.40833520E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6683E+02 GPa]
- sigma(1 1)= -1.62199076E+02 sigma(3 2)= -1.85224167E+00
- sigma(2 2)= -1.69142836E+02 sigma(3 1)= -1.88539699E+00
- sigma(3 3)= -1.69142836E+02 sigma(2 1)= -1.88539699E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
--------------------------------------------------------------------------------
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: 8, 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 -1.0601712710844 -1.060E+00 1.878E-06 1.146E-01 5.511E-03 5.511E-03
ETOT 2 -1.0601807320671 -9.461E-06 1.988E-11 7.542E-05 1.551E-03 3.960E-03
ETOT 3 -1.0601807480064 -1.594E-08 1.302E-10 5.124E-07 6.299E-05 3.897E-03
ETOT 4 -1.0601807481695 -1.631E-10 1.074E-12 1.560E-09 4.090E-06 3.893E-03
ETOT 5 -1.0601807481700 -5.114E-13 5.830E-15 7.864E-12 1.342E-07 3.893E-03
ETOT 6 -1.0601807481700 -4.441E-15 2.858E-17 1.463E-14 3.155E-09 3.893E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.155E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.72927682E-03 sigma(3 2)= -8.52303914E-05
sigma(2 2)= -5.80699642E-03 sigma(3 1)= -1.07910229E-04
sigma(3 3)= -5.80699642E-03 sigma(2 1)= -1.07910229E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, 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-15, res2: 1.463E-14, residm: 2.858E-17, diffor: 3.155E-09, }
etotal : -1.06018075E+00
entropy : 0.00000000E+00
fermie : 2.48701624E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.72927682E-03, -1.07910229E-04, -1.07910229E-04, ]
- [ -1.07910229E-04, -5.80699642E-03, -8.52303914E-05, ]
- [ -1.07910229E-04, -8.52303914E-05, -5.80699642E-03, ]
pressure_GPa: 1.7009E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.0112E-01, 1.4451E-01, 1.4451E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.71798588E-03, -3.89286142E-03, -3.89286142E-03, ]
- [ 1.71798588E-03, 3.89286142E-03, 3.89286142E-03, ]
force_length_stats: {min: 5.76716703E-03, max: 5.76716703E-03, mean: 5.76716703E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45679568
2 2.00000 2.50455138
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.385E-18; max= 28.575E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.401117726027 0.144513082417 0.144513082417
rms dE/dt= 9.9890E-03; max dE/dt= 1.1679E-02; dE/dt below (all hartree)
1 0.005153958069 0.011678584835 0.011678584835
2 -0.005153957225 -0.011678583687 -0.011678583687
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.63678707572527 0.22941908867488 0.22941908867488
cartesian forces (hartree/bohr) at end:
1 -0.00171798588224 -0.00389286142038 -0.00389286142038
2 0.00171798588224 0.00389286142038 0.00389286142038
frms,max,avg= 3.3296754E-03 3.8928614E-03 -1.407E-10 -1.914E-10 -1.914E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.08834237859973 -0.20017896595725 -0.20017896595725
2 0.08834237859973 0.20017896595725 0.20017896595725
frms,max,avg= 1.7121878E-01 2.0017897E-01 -7.235E-09 -9.840E-09 -9.840E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.24870 Average Vxc (hartree)= -0.44859
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45164
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.40051332609592E+00
hartree : 1.08269872735265E-01
xc : -7.95171658470406E-01
Ewald energy : -1.00493337201536E+00
psp_core : 6.22030071870939E-03
local_psp : -7.75079217234110E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06018074816998E+00
total_energy_eV : -2.88489852994353E+01
band_energy : -1.97570995718051E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.72927682E-03 sigma(3 2)= -8.52303914E-05
sigma(2 2)= -5.80699642E-03 sigma(3 1)= -1.07910229E-04
sigma(3 3)= -5.80699642E-03 sigma(2 1)= -1.07910229E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.7009E+02 GPa]
- sigma(1 1)= -1.68561115E+02 sigma(3 2)= -2.50756427E+00
- sigma(2 2)= -1.70847705E+02 sigma(3 1)= -3.17482801E+00
- sigma(3 3)= -1.70847705E+02 sigma(2 1)= -3.17482801E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
--------------------------------------------------------------------------------
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: 8, 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 -1.0592510284726 -1.059E+00 2.836E-06 2.960E-03 2.836E-04 2.836E-04
ETOT 2 -1.0592511604016 -1.319E-07 1.531E-13 3.133E-06 3.068E-04 5.904E-04
ETOT 3 -1.0592511610728 -6.712E-10 2.667E-12 2.884E-08 1.231E-05 6.027E-04
ETOT 4 -1.0592511610807 -7.940E-12 2.804E-14 4.809E-11 8.211E-07 6.035E-04
ETOT 5 -1.0592511610807 -1.266E-14 8.529E-17 1.195E-13 5.244E-09 6.035E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 5.244E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.77267526E-03 sigma(3 2)= -8.52568338E-06
sigma(2 2)= -5.83182362E-03 sigma(3 1)= -4.84959309E-14
sigma(3 3)= -5.83182362E-03 sigma(2 1)= -4.84959309E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, 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: -1.266E-14, res2: 1.195E-13, residm: 8.529E-17, diffor: 5.244E-09, }
etotal : -1.05925116E+00
entropy : 0.00000000E+00
fermie : 2.55092921E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.77267526E-03, -4.84959309E-14, -4.84959309E-14, ]
- [ -4.84959309E-14, -5.83182362E-03, -8.52568338E-06, ]
- [ -4.84959309E-14, -8.52568338E-06, -5.83182362E-03, ]
pressure_GPa: 1.6119E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.1305E-01, 1.1305E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.71268735E-11, 6.03540424E-04, 6.03540424E-04, ]
- [ 2.71268735E-11, -6.03540424E-04, -6.03540424E-04, ]
force_length_stats: {min: 8.53535053E-04, max: 8.53535053E-04, mean: 8.53535053E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49234067
2 2.00000 2.51680569
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.062E-18; max= 85.287E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000173 0.113050521322 0.113050521322
rms dE/dt= 1.4784E-03; max dE/dt= 1.8106E-03; dE/dt below (all hartree)
1 0.000000000082 -0.001810619498 -0.001810619498
2 -0.000000000081 0.001810623043 0.001810623043
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581315894 0.17947127790863 0.17947127790863
cartesian forces (hartree/bohr) at end:
1 -0.00000000002713 0.00060354042361 0.00060354042361
2 0.00000000002713 -0.00060354042361 -0.00060354042361
frms,max,avg= 4.9278869E-04 6.0354042E-04 -6.254E-14 -5.908E-10 -5.908E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000139492 0.03103529380191 0.03103529380191
2 0.00000000139492 -0.03103529380191 -0.03103529380191
frms,max,avg= 2.5340211E-02 3.1035294E-02 -3.216E-12 -3.038E-08 -3.038E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25509 Average Vxc (hartree)= -0.44995
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45208
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.37001310912995E+00
hartree : 9.77976385579130E-02
xc : -7.88642046567515E-01
Ewald energy : -1.01947846709115E+00
psp_core : 6.22030071870939E-03
local_psp : -7.25161695828642E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05925116108073E+00
total_energy_eV : -2.88236899483185E+01
band_energy : -1.90465302074486E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.77267526E-03 sigma(3 2)= -8.52568338E-06
sigma(2 2)= -5.83182362E-03 sigma(3 1)= -4.84959309E-14
sigma(3 3)= -5.83182362E-03 sigma(2 1)= -4.84959309E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.6119E+02 GPa]
- sigma(1 1)= -1.40416930E+02 sigma(3 2)= -2.50834223E-01
- sigma(2 2)= -1.71578146E+02 sigma(3 1)= -1.42679931E-09
- sigma(3 3)= -1.71578146E+02 sigma(2 1)= -1.42679931E-09
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
--------------------------------------------------------------------------------
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: 8, 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 -1.0601712450657 -1.060E+00 1.847E-06 1.146E-01 5.511E-03 5.511E-03
ETOT 2 -1.0601807318058 -9.487E-06 1.964E-11 7.547E-05 1.551E-03 3.960E-03
ETOT 3 -1.0601807480024 -1.620E-08 2.046E-10 5.124E-07 6.296E-05 3.897E-03
ETOT 4 -1.0601807481669 -1.644E-10 1.096E-12 1.586E-09 4.093E-06 3.893E-03
ETOT 5 -1.0601807481674 -5.200E-13 6.008E-15 8.005E-12 1.371E-07 3.893E-03
ETOT 6 -1.0601807481674 -2.220E-15 2.902E-17 1.478E-14 3.214E-09 3.893E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.214E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.72927683E-03 sigma(3 2)= -8.52303929E-05
sigma(2 2)= -5.80699642E-03 sigma(3 1)= 1.07910232E-04
sigma(3 3)= -5.80699642E-03 sigma(2 1)= 1.07910232E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, 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: -2.220E-15, res2: 1.478E-14, residm: 2.902E-17, diffor: 3.214E-09, }
etotal : -1.06018075E+00
entropy : 0.00000000E+00
fermie : 2.48701624E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.72927683E-03, 1.07910232E-04, 1.07910232E-04, ]
- [ 1.07910232E-04, -5.80699642E-03, -8.52303929E-05, ]
- [ 1.07910232E-04, -8.52303929E-05, -5.80699642E-03, ]
pressure_GPa: 1.7009E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.9888E-01, 1.4451E-01, 1.4451E-01, H]
cartesian_forces: # hartree/bohr
- [ 1.71798607E-03, -3.89286151E-03, -3.89286151E-03, ]
- [ -1.71798607E-03, 3.89286151E-03, 3.89286151E-03, ]
force_length_stats: {min: 5.76716721E-03, max: 5.76716721E-03, mean: 5.76716721E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45679568
2 2.00000 2.50455138
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.567E-18; max= 29.023E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.598882274377 0.144513082396 0.144513082396
rms dE/dt= 9.9890E-03; max dE/dt= 1.1679E-02; dE/dt below (all hartree)
1 -0.005153958631 0.011678585118 0.011678585118
2 0.005153957790 -0.011678583959 -0.011678583959
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.95074455068731 0.22941908864168 0.22941908864168
cartesian forces (hartree/bohr) at end:
1 0.00171798607016 -0.00389286151283 -0.00389286151283
2 -0.00171798607016 0.00389286151283 0.00389286151283
frms,max,avg= 3.3296755E-03 3.8928615E-03 1.403E-10 -1.930E-10 -1.930E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.08834238826311 -0.20017897071149 -0.20017897071149
2 -0.08834238826311 0.20017897071149 0.20017897071149
frms,max,avg= 1.7121879E-01 2.0017897E-01 7.213E-09 -9.925E-09 -9.925E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.24870 Average Vxc (hartree)= -0.44859
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45220
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.40051332651144E+00
hartree : 1.08269872888366E-01
xc : -7.95171658564473E-01
Ewald energy : -1.00493337168888E+00
psp_core : 6.22030071870939E-03
local_psp : -7.75079218032554E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06018074816740E+00
total_energy_eV : -2.88489852993651E+01
band_energy : -1.97570995919588E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.72927683E-03 sigma(3 2)= -8.52303929E-05
sigma(2 2)= -5.80699642E-03 sigma(3 1)= 1.07910232E-04
sigma(3 3)= -5.80699642E-03 sigma(2 1)= 1.07910232E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.7009E+02 GPa]
- sigma(1 1)= -1.68561116E+02 sigma(3 2)= -2.50756431E+00
- sigma(2 2)= -1.70847705E+02 sigma(3 1)= 3.17482810E+00
- sigma(3 3)= -1.70847705E+02 sigma(2 1)= 3.17482810E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
--------------------------------------------------------------------------------
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: 8, 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 -1.0611671290367 -1.061E+00 7.914E-07 2.258E-03 2.979E-03 2.979E-03
ETOT 2 -1.0611672390445 -1.100E-07 2.005E-14 1.842E-06 3.881E-04 2.591E-03
ETOT 3 -1.0611672395213 -4.767E-10 3.827E-12 1.929E-08 9.298E-06 2.582E-03
ETOT 4 -1.0611672395277 -6.421E-12 5.586E-14 7.460E-11 4.154E-07 2.581E-03
ETOT 5 -1.0611672395277 -3.553E-14 3.238E-16 2.212E-13 1.608E-08 2.581E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.608E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.51303546E-03 sigma(3 2)= -6.29564180E-05
sigma(2 2)= -5.74904911E-03 sigma(3 1)= 6.40833444E-05
sigma(3 3)= -5.74904911E-03 sigma(2 1)= 6.40833444E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, 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: -3.553E-14, res2: 2.212E-13, residm: 3.238E-16, diffor: 1.608E-08, }
etotal : -1.06116724E+00
entropy : 0.00000000E+00
fermie : 2.59841773E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.51303546E-03, 6.40833444E-05, 6.40833444E-05, ]
- [ 6.40833444E-05, -5.74904911E-03, -6.29564180E-05, ]
- [ 6.40833444E-05, -6.29564180E-05, -5.74904911E-03, ]
pressure_GPa: 1.6683E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6153E-01, 2.0709E-01, 2.0709E-01, H]
cartesian_forces: # hartree/bohr
- [ -2.58139818E-03, -2.04648438E-04, -2.04648438E-04, ]
- [ 2.58139818E-03, 2.04648438E-04, 2.04648438E-04, ]
force_length_stats: {min: 2.59757166E-03, max: 2.59757166E-03, mean: 2.59757166E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41592751
2 2.00000 2.46935742
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.740E-17; max= 32.384E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.661526523258 0.207091725028 0.207091725028
rms dE/dt= 4.4991E-03; max dE/dt= 7.7442E-03; dE/dt below (all hartree)
1 0.007744197945 0.000613945806 0.000613945806
2 -0.007744191157 -0.000613944821 -0.000613944821
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05019427695745 0.32876466291772 0.32876466291772
cartesian forces (hartree/bohr) at end:
1 -0.00258139818357 -0.00020464843780 -0.00020464843780
2 0.00258139818357 0.00020464843780 0.00020464843780
frms,max,avg= 1.4997087E-03 2.5813982E-03 -1.131E-09 -1.641E-10 -1.641E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.13274082051997 -0.01052344490063 -0.01052344490063
2 0.13274082051997 0.01052344490063 0.01052344490063
frms,max,avg= 7.7118116E-02 1.3274082E-01 -5.818E-08 -8.437E-09 -8.437E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25984 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)
-0.44675
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.39448935710632E+00
hartree : 1.04548479852744E-01
xc : -7.93097929203976E-01
Ewald energy : -1.02444191302989E+00
psp_core : 6.22030071870939E-03
local_psp : -7.48885534971640E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06116723952774E+00
total_energy_eV : -2.88758290944459E+01
band_energy : -1.82108614788428E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.51303546E-03 sigma(3 2)= -6.29564180E-05
sigma(2 2)= -5.74904911E-03 sigma(3 1)= 6.40833444E-05
sigma(3 3)= -5.74904911E-03 sigma(2 1)= 6.40833444E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6683E+02 GPa]
- sigma(1 1)= -1.62199076E+02 sigma(3 2)= -1.85224145E+00
- sigma(2 2)= -1.69142836E+02 sigma(3 1)= 1.88539677E+00
- sigma(3 3)= -1.69142836E+02 sigma(2 1)= 1.88539677E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 7.075E-05 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 9
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
--------------------------------------------------------------------------------
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: 9, 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 -1.0611630202403 -1.061E+00 7.701E-07 5.372E-03 2.745E-03 2.745E-03
ETOT 2 -1.0611635278466 -5.076E-07 5.142E-13 2.996E-06 3.691E-04 2.479E-03
ETOT 3 -1.0611635285644 -7.178E-10 7.235E-12 2.561E-08 1.285E-05 2.468E-03
ETOT 4 -1.0611635285737 -9.340E-12 8.333E-14 1.076E-10 5.686E-07 2.468E-03
ETOT 5 -1.0611635285738 -3.997E-14 2.851E-16 5.452E-13 2.435E-08 2.468E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.435E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.65833693E-03 sigma(3 2)= -1.10177655E-04
sigma(2 2)= -5.78238107E-03 sigma(3 1)= -1.33884748E-04
sigma(3 3)= -5.78238107E-03 sigma(2 1)= -1.33884748E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, 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: -3.997E-14, res2: 5.452E-13, residm: 2.851E-16, diffor: 2.435E-08, }
etotal : -1.06116353E+00
entropy : 0.00000000E+00
fermie : 2.56369966E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.65833693E-03, -1.33884748E-04, -1.33884748E-04, ]
- [ -1.33884748E-04, -5.78238107E-03, -1.10177655E-04, ]
- [ -1.33884748E-04, -1.10177655E-04, -5.78238107E-03, ]
pressure_GPa: 1.6891E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 3.3419E-01, 2.0505E-01, 2.0505E-01, H]
cartesian_forces: # hartree/bohr
- [ -7.04100224E-04, -2.46751940E-03, -2.46751940E-03, ]
- [ 7.04100224E-04, 2.46751940E-03, 2.46751940E-03, ]
force_length_stats: {min: 3.55992432E-03, max: 3.55992432E-03, mean: 3.55992432E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41536465
2 2.00000 2.46078254
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.105E-17; max= 28.513E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.334187937887 0.205047645124 0.205047645124
rms dE/dt= 6.1660E-03; max dE/dt= 7.4026E-03; dE/dt below (all hartree)
1 0.002112301738 0.007402561014 0.007402561014
2 -0.002112299608 -0.007402555400 -0.007402555400
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.53053392034685 0.32551962142333 0.32551962142333
cartesian forces (hartree/bohr) at end:
1 -0.00070410022433 -0.00246751940246 -0.00246751940246
2 0.00070410022433 0.00246751940246 0.00246751940246
frms,max,avg= 2.0553233E-03 2.4675194E-03 -3.550E-10 -9.357E-10 -9.357E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03620628622929 -0.12688493864148 -0.12688493864148
2 0.03620628622929 0.12688493864148 0.12688493864148
frms,max,avg= 1.0568896E-01 1.2688494E-01 -1.826E-08 -4.812E-08 -4.812E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25637 Average Vxc (hartree)= -0.44915
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44673
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.40124975486272E+00
hartree : 1.07146979871861E-01
xc : -7.94682086803445E-01
Ewald energy : -1.01831366802148E+00
psp_core : 6.22030071870939E-03
local_psp : -7.62784809202147E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06116352857379E+00
total_energy_eV : -2.88757281142534E+01
band_energy : -1.86143804515305E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.65833693E-03 sigma(3 2)= -1.10177655E-04
sigma(2 2)= -5.78238107E-03 sigma(3 1)= -1.33884748E-04
sigma(3 3)= -5.78238107E-03 sigma(2 1)= -1.33884748E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.6891E+02 GPa]
- sigma(1 1)= -1.66473992E+02 sigma(3 2)= -3.24153798E+00
- sigma(2 2)= -1.70123496E+02 sigma(3 1)= -3.93902463E+00
- sigma(3 3)= -1.70123496E+02 sigma(2 1)= -3.93902463E+00
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
--------------------------------------------------------------------------------
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: 9, 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 -1.0601970358817 -1.060E+00 2.040E-06 4.525E-02 6.984E-03 6.984E-03
ETOT 2 -1.0601988409139 -1.805E-06 3.731E-13 3.862E-05 1.375E-03 5.609E-03
ETOT 3 -1.0601988481576 -7.244E-09 3.748E-11 4.556E-07 4.179E-05 5.567E-03
ETOT 4 -1.0601988482868 -1.291E-10 9.788E-13 1.159E-09 2.764E-06 5.564E-03
ETOT 5 -1.0601988482872 -4.134E-13 3.203E-15 3.971E-12 5.479E-08 5.564E-03
ETOT 6 -1.0601988482872 5.107E-15 1.449E-17 4.151E-15 4.055E-09 5.564E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 4.055E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.19047075E-03 sigma(3 2)= -2.68309780E-05
sigma(2 2)= -5.80676457E-03 sigma(3 1)= 1.12424887E-05
sigma(3 3)= -5.80676457E-03 sigma(2 1)= 1.12424887E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, 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: 5.107E-15, res2: 4.151E-15, residm: 1.449E-17, diffor: 4.055E-09, }
etotal : -1.06019885E+00
entropy : 0.00000000E+00
fermie : 2.57760570E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.19047075E-03, 1.12424887E-05, 1.12424887E-05, ]
- [ 1.12424887E-05, -5.80676457E-03, -2.68309780E-05, ]
- [ 1.12424887E-05, -2.68309780E-05, -5.80676457E-03, ]
pressure_GPa: 1.6480E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 4.1272E-01, 1.5328E-01, 1.5328E-01, H]
cartesian_forces: # hartree/bohr
- [ 5.56390492E-03, 1.27356670E-04, 1.27356670E-04, ]
- [ -5.56390492E-03, -1.27356670E-04, -1.27356670E-04, ]
force_length_stats: {min: 5.56681932E-03, max: 5.56681932E-03, mean: 5.56681932E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45821698
2 2.00000 2.48846635
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.911E-19; max= 14.491E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.412715595419 0.153283267373 0.153283267373
rms dE/dt= 9.6420E-03; max dE/dt= 1.6692E-02; dE/dt below (all hartree)
1 -0.016691715185 -0.000382070251 -0.000382070251
2 0.016691714332 0.000382069767 0.000382069767
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.65519906017624 0.24334203465649 0.24334203465649
cartesian forces (hartree/bohr) at end:
1 0.00556390491948 0.00012735666961 0.00012735666961
2 -0.00556390491948 -0.00012735666961 -0.00012735666961
frms,max,avg= 3.2140046E-03 5.5639049E-03 1.420E-10 8.069E-11 8.069E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.28610747036501 0.00654894271280 0.00654894271280
2 -0.28610747036501 -0.00654894271280 -0.00654894271280
frms,max,avg= 1.6527075E-01 2.8610747E-01 7.303E-09 4.149E-09 4.149E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25776 Average Vxc (hartree)= -0.44972
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44914
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38262694473259E+00
hartree : 1.01420065049653E-01
xc : -7.90991189041383E-01
Ewald energy : -1.02122712398688E+00
psp_core : 6.22030071870939E-03
local_psp : -7.38247845759862E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06019884828717E+00
total_energy_eV : -2.88494778286720E+01
band_energy : -1.86801565901154E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.19047075E-03 sigma(3 2)= -2.68309780E-05
sigma(2 2)= -5.80676457E-03 sigma(3 1)= 1.12424887E-05
sigma(3 3)= -5.80676457E-03 sigma(2 1)= 1.12424887E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6480E+02 GPa]
- sigma(1 1)= -1.52708896E+02 sigma(3 2)= -7.89394493E-01
- sigma(2 2)= -1.70840883E+02 sigma(3 1)= 3.30765383E-01
- sigma(3 3)= -1.70840883E+02 sigma(2 1)= 3.30765383E-01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
--------------------------------------------------------------------------------
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: 9, 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 -1.0592572829373 -1.059E+00 2.843E-06 1.411E-03 2.036E-04 2.036E-04
ETOT 2 -1.0592573504944 -6.756E-08 1.128E-13 1.513E-06 2.103E-04 4.140E-04
ETOT 3 -1.0592573508133 -3.190E-10 1.207E-12 1.411E-08 8.511E-06 4.225E-04
ETOT 4 -1.0592573508172 -3.851E-12 1.403E-14 2.303E-11 5.675E-07 4.230E-04
ETOT 5 -1.0592573508172 -5.107E-15 3.713E-17 5.564E-14 4.303E-09 4.230E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.303E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.80507768E-03 sigma(3 2)= -1.02251574E-05
sigma(2 2)= -5.82884262E-03 sigma(3 1)= 3.15800416E-14
sigma(3 3)= -5.82884262E-03 sigma(2 1)= 3.15800416E-14
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, 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: -5.107E-15, res2: 5.564E-14, residm: 3.713E-17, diffor: 4.303E-09, }
etotal : -1.05925735E+00
entropy : 0.00000000E+00
fermie : 2.54377416E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.80507768E-03, 3.15800416E-14, 3.15800416E-14, ]
- [ 3.15800416E-14, -5.82884262E-03, -1.02251574E-05, ]
- [ 3.15800416E-14, -1.02251574E-05, -5.82884262E-03, ]
pressure_GPa: 1.6145E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 1.1104E-01, 1.1104E-01, H]
cartesian_forces: # hartree/bohr
- [ -1.14094385E-11, 4.23042096E-04, 4.23042096E-04, ]
- [ 1.14094385E-11, -4.23042096E-04, -4.23042096E-04, ]
force_length_stats: {min: 5.98271869E-04, max: 5.98271869E-04, mean: 5.98271869E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.49306142
2 2.00000 2.51277201
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.717E-18; max= 37.134E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000054 0.111038719910 0.111038719910
rms dE/dt= 1.0362E-03; max dE/dt= 1.2691E-03; dE/dt below (all hartree)
1 0.000000000035 -0.001269125059 -0.001269125059
2 -0.000000000034 0.001269127516 0.001269127516
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.79376581297080 0.17627747954227 0.17627747954227
cartesian forces (hartree/bohr) at end:
1 -0.00000000001141 0.00042304209578 0.00042304209578
2 0.00000000001141 -0.00042304209578 -0.00042304209578
frms,max,avg= 3.4541242E-04 4.2304210E-04 -1.410E-13 -4.095E-10 -4.095E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000058670 0.02175369738215 0.02175369738215
2 0.00000000058670 -0.02175369738215 -0.02175369738215
frms,max,avg= 1.7761820E-02 2.1753697E-02 -7.252E-12 -2.106E-08 -2.106E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25438 Average Vxc (hartree)= -0.44987
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.45236
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.37112534500101E+00
hartree : 9.82558892783121E-02
xc : -7.88919709276354E-01
Ewald energy : -1.01814699951158E+00
psp_core : 6.22030071870939E-03
local_psp : -7.27792177027271E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.05925735081717E+00
total_energy_eV : -2.88238583796127E+01
band_energy : -1.91433814570553E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.80507768E-03 sigma(3 2)= -1.02251574E-05
sigma(2 2)= -5.82884262E-03 sigma(3 1)= 3.15800416E-14
sigma(3 3)= -5.82884262E-03 sigma(2 1)= 3.15800416E-14
-Cartesian components of stress tensor (GPa) [Pressure= 1.6145E+02 GPa]
- sigma(1 1)= -1.41370242E+02 sigma(3 2)= -3.00834467E-01
- sigma(2 2)= -1.71490442E+02 sigma(3 1)= 9.29116746E-10
- sigma(3 3)= -1.71490442E+02 sigma(2 1)= 9.29116746E-10
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
--------------------------------------------------------------------------------
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: 9, 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 -1.0601970106183 -1.060E+00 1.958E-06 4.525E-02 6.974E-03 6.974E-03
ETOT 2 -1.0601988407877 -1.830E-06 3.658E-13 3.871E-05 1.366E-03 5.609E-03
ETOT 3 -1.0601988481505 -7.363E-09 4.051E-11 4.574E-07 4.194E-05 5.567E-03
ETOT 4 -1.0601988482809 -1.304E-10 9.973E-13 1.194E-09 2.763E-06 5.564E-03
ETOT 5 -1.0601988482813 -4.312E-13 3.343E-15 4.099E-12 5.762E-08 5.564E-03
ETOT 6 -1.0601988482813 -4.441E-16 1.488E-17 4.170E-15 4.141E-09 5.564E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 4.141E-09 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.19047074E-03 sigma(3 2)= -2.68309765E-05
sigma(2 2)= -5.80676457E-03 sigma(3 1)= -1.12424915E-05
sigma(3 3)= -5.80676457E-03 sigma(2 1)= -1.12424915E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, 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: -4.441E-16, res2: 4.170E-15, residm: 1.488E-17, diffor: 4.141E-09, }
etotal : -1.06019885E+00
entropy : 0.00000000E+00
fermie : 2.57760570E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.19047074E-03, -1.12424915E-05, -1.12424915E-05, ]
- [ -1.12424915E-05, -5.80676457E-03, -2.68309765E-05, ]
- [ -1.12424915E-05, -2.68309765E-05, -5.80676457E-03, ]
pressure_GPa: 1.6480E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.8728E-01, 1.5328E-01, 1.5328E-01, H]
cartesian_forces: # hartree/bohr
- [ -5.56390508E-03, 1.27356771E-04, 1.27356771E-04, ]
- [ 5.56390508E-03, -1.27356771E-04, -1.27356771E-04, ]
force_length_stats: {min: 5.56681949E-03, max: 5.56681949E-03, mean: 5.56681949E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.45821698
2 2.00000 2.48846635
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.874E-19; max= 14.883E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.587284404243 0.153283267624 0.153283267624
rms dE/dt= 9.6420E-03; max dE/dt= 1.6692E-02; dE/dt below (all hartree)
1 0.016691715677 -0.000382070555 -0.000382070555
2 -0.016691714812 0.000382070070 0.000382070070
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.93233256505731 0.24334203505457 0.24334203505457
cartesian forces (hartree/bohr) at end:
1 -0.00556390508147 0.00012735677076 0.00012735677076
2 0.00556390508147 -0.00012735677076 -0.00012735677076
frms,max,avg= 3.2140047E-03 5.5639051E-03 -1.442E-10 8.076E-11 8.076E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.28610747869508 0.00654894791414 0.00654894791414
2 0.28610747869508 -0.00654894791414 -0.00654894791414
frms,max,avg= 1.6527075E-01 2.8610748E-01 -7.417E-09 4.153E-09 4.153E-09 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25776 Average Vxc (hartree)= -0.44972
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44967
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.38262694424050E+00
hartree : 1.01420064859921E-01
xc : -7.90991188925509E-01
Ewald energy : -1.02122712443173E+00
psp_core : 6.22030071870939E-03
local_psp : -7.38247844743229E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06019884828134E+00
total_energy_eV : -2.88494778285134E+01
band_energy : -1.86801565554684E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.19047074E-03 sigma(3 2)= -2.68309765E-05
sigma(2 2)= -5.80676457E-03 sigma(3 1)= -1.12424915E-05
sigma(3 3)= -5.80676457E-03 sigma(2 1)= -1.12424915E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.6480E+02 GPa]
- sigma(1 1)= -1.52708896E+02 sigma(3 2)= -7.89394449E-01
- sigma(2 2)= -1.70840883E+02 sigma(3 1)= -3.30765464E-01
- sigma(3 3)= -1.70840883E+02 sigma(2 1)= -3.30765464E-01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
--------------------------------------------------------------------------------
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: 9, 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 -1.0611630184780 -1.061E+00 7.461E-07 5.372E-03 2.746E-03 2.746E-03
ETOT 2 -1.0611635277855 -5.093E-07 7.649E-13 3.021E-06 3.755E-04 2.478E-03
ETOT 3 -1.0611635285539 -7.684E-10 7.468E-12 2.582E-08 1.276E-05 2.468E-03
ETOT 4 -1.0611635285636 -9.681E-12 8.540E-14 1.147E-10 5.701E-07 2.468E-03
ETOT 5 -1.0611635285636 -3.775E-14 3.101E-16 5.698E-13 2.564E-08 2.468E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.564E-08 < toldff= 2.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.65833696E-03 sigma(3 2)= -1.10177667E-04
sigma(2 2)= -5.78238108E-03 sigma(3 1)= 1.33884766E-04
sigma(3 3)= -5.78238108E-03 sigma(2 1)= 1.33884766E-04
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, 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: -3.775E-14, res2: 5.698E-13, residm: 3.101E-16, diffor: 2.564E-08, }
etotal : -1.06116353E+00
entropy : 0.00000000E+00
fermie : 2.56369966E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.65833696E-03, 1.33884766E-04, 1.33884766E-04, ]
- [ 1.33884766E-04, -5.78238108E-03, -1.10177667E-04, ]
- [ 1.33884766E-04, -1.10177667E-04, -5.78238108E-03, ]
pressure_GPa: 1.6891E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 6.6581E-01, 2.0505E-01, 2.0505E-01, H]
cartesian_forces: # hartree/bohr
- [ 7.04100927E-04, -2.46751992E-03, -2.46751992E-03, ]
- [ -7.04100927E-04, 2.46751992E-03, 2.46751992E-03, ]
force_length_stats: {min: 3.55992518E-03, max: 3.55992518E-03, mean: 3.55992518E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.41536465
2 2.00000 2.46078254
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.571E-17; max= 31.014E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.665812062851 0.205047644544 0.205047644544
rms dE/dt= 6.1660E-03; max dE/dt= 7.4026E-03; dE/dt below (all hartree)
1 -0.002112303864 0.007402562630 0.007402562630
2 0.002112301697 -0.007402556917 -0.007402556917
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05699770659490 0.32551962050322 0.32551962050322
cartesian forces (hartree/bohr) at end:
1 0.00070410092678 -0.00246751992455 -0.00246751992455
2 -0.00070410092678 0.00246751992455 0.00246751992455
frms,max,avg= 2.0553238E-03 2.4675199E-03 3.612E-10 -9.522E-10 -9.522E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.03620632235041 -0.12688496548825 -0.12688496548825
2 -0.03620632235041 0.12688496548825 0.12688496548825
frms,max,avg= 1.0568899E-01 1.2688497E-01 1.857E-08 -4.896E-08 -4.896E-08 e/A
length scales= 3.000000000000 3.000000000000 3.000000000000 bohr
= 1.587531625770 1.587531625770 1.587531625770 angstroms
Fermi (or HOMO) energy (hartree) = 0.25637 Average Vxc (hartree)= -0.44915
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 1, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.44767
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.40124975631729E+00
hartree : 1.07146980437915E-01
xc : -7.94682087147877E-01
Ewald energy : -1.01831366665533E+00
psp_core : 6.22030071870939E-03
local_psp : -7.62784812234344E-01
non_local_psp : 0.00000000000000E+00
total_energy : -1.06116352856364E+00
total_energy_eV : -2.88757281139773E+01
band_energy : -1.86143804969823E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.65833696E-03 sigma(3 2)= -1.10177667E-04
sigma(2 2)= -5.78238108E-03 sigma(3 1)= 1.33884766E-04
sigma(3 3)= -5.78238108E-03 sigma(2 1)= 1.33884766E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.6891E+02 GPa]
- sigma(1 1)= -1.66473993E+02 sigma(3 2)= -3.24153833E+00
- sigma(2 2)= -1.70123496E+02 sigma(3 1)= 3.93902515E+00
- sigma(3 3)= -1.70123496E+02 sigma(2 1)= 3.93902515E+00
================================================================================
At time step 9
STRING METHOD has reached energy convergence
with Average[Abs(Etotal(t)-Etotal(t-dt))]= 9.962E-06<tolimg= 1.000E-05
================================================================================
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, 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: 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)
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 1
================================================================================
----------------------------------------------------------------------
STRING METHOD - CELL # 1/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.061484009473E+00
Residuals from SCF cycle:
Total energy difference = -1.11022302E-15
Maximal forces difference = 6.94482631E-09
Max. residual of wave-functions= 7.93862509E-18
Density/potential residual (^2)= 6.13187115E-15
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.55637000000000E-01 2.55637000000000E-01 2.55637000000000E-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)
2.36279749594069E-06 2.36279994555800E-06 2.36279994555800E-06
-2.36279749594069E-06 -2.36279994555800E-06 -2.36279994555800E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.08842033524239E-06 -7.08842852104946E-06 -7.08842852104946E-06
7.08836464040177E-06 7.08837115229856E-06 7.08837115229856E-06
-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
----------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.058671249244E+00
Residuals from SCF cycle:
Total energy difference = -8.88178420E-16
Maximal forces difference = 6.23869861E-09
Max. residual of wave-functions= 5.52371761E-18
Density/potential residual (^2)= 1.99206930E-15
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.37091333333333E-01 2.55637000000000E-01 2.55637000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.37091333333333E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.99916E-02 1.75209E-02 (free atoms)
1.99916255347742E-02 1.61443398715495E-02 1.61443398715495E-02
-1.99916255347742E-02 -1.61443398715495E-02 -1.61443398715495E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.99748765546743E-02 -4.84330196035580E-02 -4.84330196035580E-02
5.99748766539707E-02 4.84330196257388E-02 4.84330196257388E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.5110E+02 GPa]
- sigma(1 1)= -1.39078656E+02 sigma(3 2)= 9.09888752E+00
- sigma(2 2)= -1.57118003E+02 sigma(3 1)= 1.08847311E+01
- sigma(3 3)= -1.57118003E+02 sigma(2 1)= 1.08847311E+01
----------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.053517843264E+00
Residuals from SCF cycle:
Total energy difference = 1.33226763E-15
Maximal forces difference = 6.37182290E-09
Max. residual of wave-functions= 6.37407431E-18
Density/potential residual (^2)= 2.22866002E-15
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.18545666666667E-01 2.55637000000000E-01 2.55637000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.18545666666667E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.88336E-02 1.87138E-02 (free atoms)
1.84718262853900E-02 1.88335960514223E-02 1.88335960514223E-02
-1.84718262853900E-02 -1.88335960514223E-02 -1.88335960514223E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.54154788365914E-02 -5.65007881399315E-02 -5.65007881399315E-02
5.54154788757485E-02 5.65007881686023E-02 5.65007881686023E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.4295E+02 GPa]
- sigma(1 1)= -1.12259940E+02 sigma(3 2)= 1.06116086E+01
- sigma(2 2)= -1.58293634E+02 sigma(3 1)= 1.02165558E+01
- sigma(3 3)= -1.58293634E+02 sigma(2 1)= 1.02165558E+01
----------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.051060716508E+00
Residuals from SCF cycle:
Total energy difference = -5.42232925E-13
Maximal forces difference = 3.85587867E-07
Max. residual of wave-functions= 1.03333133E-15
Density/potential residual (^2)= 1.27160240E-12
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000000000E-01 2.55637000000000E-01 2.55637000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000000000E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83438E-02 1.49776E-02 (free atoms)
-1.54460910700504E-10 1.83437822651574E-02 1.83437822651574E-02
1.54460910700504E-10 -1.83437822651574E-02 -1.83437822651574E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.76136747420248E-10 -5.50313467062663E-02 -5.50313467062663E-02
-4.50628716782774E-10 5.50313468846782E-02 5.50313468846782E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.4057E+02 GPa]
- sigma(1 1)= -1.01355494E+02 sigma(3 2)= 1.00313808E+01
- sigma(2 2)= -1.60177260E+02 sigma(3 1)= -1.84344392E-07
- sigma(3 3)= -1.60177260E+02 sigma(2 1)= -1.84344392E-07
----------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.053517843264E+00
Residuals from SCF cycle:
Total energy difference = 6.66133815E-16
Maximal forces difference = 6.33814633E-09
Max. residual of wave-functions= 6.45178711E-18
Density/potential residual (^2)= 2.27207006E-15
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.81454333333333E-01 2.55637000000000E-01 2.55637000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.81454333333333E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.88336E-02 1.87138E-02 (free atoms)
-1.84718262869483E-02 1.88335960523655E-02 1.88335960523655E-02
1.84718262869483E-02 -1.88335960523655E-02 -1.88335960523655E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.54154788809717E-02 -5.65007881830850E-02 -5.65007881830850E-02
-5.54154788407178E-02 5.65007881311079E-02 5.65007881311079E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.4295E+02 GPa]
- sigma(1 1)= -1.12259940E+02 sigma(3 2)= 1.06116086E+01
- sigma(2 2)= -1.58293634E+02 sigma(3 1)= -1.02165558E+01
- sigma(3 3)= -1.58293634E+02 sigma(2 1)= -1.02165558E+01
----------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.058671249244E+00
Residuals from SCF cycle:
Total energy difference = 2.22044605E-16
Maximal forces difference = 6.21365048E-09
Max. residual of wave-functions= 5.51980204E-18
Density/potential residual (^2)= 1.93380458E-15
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.62908666666667E-01 2.55637000000000E-01 2.55637000000000E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.62908666666667E-01 2.55637000000000E-01 2.55637000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.99916E-02 1.75209E-02 (free atoms)
-1.99916255426474E-02 1.61443398729148E-02 1.61443398729148E-02
1.99916255426474E-02 -1.61443398729148E-02 -1.61443398729148E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.99748766147245E-02 -4.84330196315662E-02 -4.84330196315662E-02
-5.99748766411598E-02 4.84330196059226E-02 4.84330196059226E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.5110E+02 GPa]
- sigma(1 1)= -1.39078656E+02 sigma(3 2)= 9.09888753E+00
- sigma(2 2)= -1.57118003E+02 sigma(3 1)= -1.08847311E+01
- sigma(3 3)= -1.57118003E+02 sigma(2 1)= -1.08847311E+01
----------------------------------------------------------------------
STRING METHOD - CELL # 7/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.061484009473E+00
Residuals from SCF cycle:
Total energy difference = 2.22044605E-15
Maximal forces difference = 6.96996703E-09
Max. residual of wave-functions= 8.01046260E-18
Density/potential residual (^2)= 6.16625774E-15
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.44363000000000E-01 2.55637000000000E-01 2.55637000000000E-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)
-2.36279598752158E-06 2.36279835826364E-06 2.36279835826364E-06
2.36279598752158E-06 -2.36279835826364E-06 -2.36279835826364E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.08840880135770E-06 -7.08841758949631E-06 -7.08841758949631E-06
-7.08836712377177E-06 7.08837256008553E-06 7.08837256008553E-06
-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
------------------------------------------------------------
STRING METHOD:
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 2
================================================================================
----------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.057496381570E+00
Residuals from SCF cycle:
Total energy difference = -1.22124533E-14
Maximal forces difference = 1.05129399E-08
Max. residual of wave-functions= 4.92869343E-17
Density/potential residual (^2)= 2.02043593E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.89437478265967E-01 1.94568573409819E-01 1.94568573409819E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.89437478265967E-01 1.94568573409819E-01 1.94568573409819E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.44027E-02 3.70571E-02 (free atoms)
-4.44027208967013E-02 -3.27726435144326E-02 -3.27726435144326E-02
4.44027208967013E-02 3.27726435144326E-02 3.27726435144326E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.33208163081326E-01 9.83179298785660E-02 9.83179298785660E-02
-1.33208162298882E-01 -9.83179312080295E-02 -9.83179312080295E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.9227E+02 GPa]
- sigma(1 1)= -2.08882479E+02 sigma(3 2)= -2.15390890E+01
- sigma(2 2)= -1.83970338E+02 sigma(3 1)= -3.01561283E+01
- sigma(3 3)= -1.83970338E+02 sigma(2 1)= -3.01561283E+01
----------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059662778826E+00
Residuals from SCF cycle:
Total energy difference = -3.15303339E-14
Maximal forces difference = 1.31399793E-08
Max. residual of wave-functions= 3.10208223E-16
Density/potential residual (^2)= 3.43614666E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.00610120642618E-01 1.93983714872769E-01 1.93983714872769E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.00610120642618E-01 1.93983714872769E-01 1.93983714872769E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44715E-02 1.03947E-02 (free atoms)
1.44715397996964E-02 7.57367176793732E-03 7.57367176793732E-03
-1.44715397996964E-02 -7.57367176793732E-03 -7.57367176793732E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.34146181234414E-02 -2.27210158731428E-02 -2.27210158731428E-02
4.34146206747372E-02 2.27210147344811E-02 2.27210147344811E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.5717E+02 GPa]
- sigma(1 1)= -1.35093317E+02 sigma(3 2)= 3.01185120E+00
- sigma(2 2)= -1.68214125E+02 sigma(3 1)= 5.58646467E+00
- sigma(3 3)= -1.68214125E+02 sigma(2 1)= 5.58646467E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.056560961289E+00
Residuals from SCF cycle:
Total energy difference = -4.08562073E-14
Maximal forces difference = 1.55848322E-08
Max. residual of wave-functions= 4.51486458E-16
Density/potential residual (^2)= 3.89407595E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000046628E-01 1.94491059116142E-01 1.94491059116142E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000046628E-01 1.94491059116142E-01 1.94491059116142E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.10861E-02 9.05172E-03 (free atoms)
-1.34551929389815E-11 1.10860525847576E-02 1.10860525847576E-02
1.34551929389815E-11 -1.10860525847576E-02 -1.10860525847576E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.13775782855405E-11 -3.32581584815583E-02 -3.32581584815583E-02
-3.93535793483486E-11 3.32581570269871E-02 3.32581570269871E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.4967E+02 GPa]
- sigma(1 1)= -1.09546953E+02 sigma(3 2)= 4.94832658E+00
- sigma(2 2)= -1.69731826E+02 sigma(3 1)= -5.12434167E-09
- sigma(3 3)= -1.69731826E+02 sigma(2 1)= -5.12434167E-09
----------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059662778828E+00
Residuals from SCF cycle:
Total energy difference = -2.86437540E-14
Maximal forces difference = 1.31635034E-08
Max. residual of wave-functions= 3.11620531E-16
Density/potential residual (^2)= 3.44056638E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.99389879403126E-01 1.93983714868593E-01 1.93983714868593E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.99389879403126E-01 1.93983714868593E-01 1.93983714868593E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44715E-02 1.03947E-02 (free atoms)
-1.44715397960887E-02 7.57367176843515E-03 7.57367176843515E-03
1.44715397960887E-02 -7.57367176843515E-03 -7.57367176843515E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.34146181159306E-02 -2.27210158710035E-02 -2.27210158710035E-02
-4.34146206606017E-02 2.27210147396074E-02 2.27210147396074E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.5717E+02 GPa]
- sigma(1 1)= -1.35093317E+02 sigma(3 2)= 3.01185120E+00
- sigma(2 2)= -1.68214125E+02 sigma(3 1)= -5.58646467E+00
- sigma(3 3)= -1.68214125E+02 sigma(2 1)= -5.58646467E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.057496381565E+00
Residuals from SCF cycle:
Total energy difference = -1.15463195E-14
Maximal forces difference = 1.04447717E-08
Max. residual of wave-functions= 4.99038532E-17
Density/potential residual (^2)= 2.02938915E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.10562521762612E-01 1.94568573405190E-01 1.94568573405190E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.10562521762612E-01 1.94568573405190E-01 1.94568573405190E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.44027E-02 3.70571E-02 (free atoms)
4.44027209267559E-02 -3.27726435324331E-02 -3.27726435324331E-02
-4.44027209267559E-02 3.27726435324331E-02 3.27726435324331E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.33208163170649E-01 9.83179299325896E-02 9.83179299325896E-02
1.33208162389887E-01 -9.83179312620091E-02 -9.83179312620091E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.9227E+02 GPa]
- sigma(1 1)= -2.08882479E+02 sigma(3 2)= -2.15390890E+01
- sigma(2 2)= -1.83970338E+02 sigma(3 1)= 3.01561283E+01
- sigma(3 3)= -1.83970338E+02 sigma(2 1)= 3.01561283E+01
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 4.028E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 3
================================================================================
----------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.046332572200E+00
Residuals from SCF cycle:
Total energy difference = -4.51638726E-13
Maximal forces difference = 3.40538598E-08
Max. residual of wave-functions= 3.93773942E-15
Density/potential residual (^2)= 7.95937568E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.36481748691756E-01 3.06574603966592E-01 3.06574603966592E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.36481748691756E-01 3.06574603966592E-01 3.06574603966592E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.15708E-02 1.93558E-02 (free atoms)
1.39045931353270E-02 2.15708471255582E-02 2.15708471255582E-02
-1.39045931353270E-02 -2.15708471255582E-02 -2.15708471255582E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.17137810002497E-02 -6.47125449235078E-02 -6.47125449235078E-02
4.17137778117121E-02 6.47125378298415E-02 6.47125378298415E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.3412E+02 GPa]
- sigma(1 1)= -1.08175025E+02 sigma(3 2)= 1.21143034E+01
- sigma(2 2)= -1.47085165E+02 sigma(3 1)= 7.79999876E+00
- sigma(3 3)= -1.47085165E+02 sigma(2 1)= 7.79999876E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060912146541E+00
Residuals from SCF cycle:
Total energy difference = -1.02140518E-14
Maximal forces difference = 8.94771973E-09
Max. residual of wave-functions= 7.30318661E-17
Density/potential residual (^2)= 4.48361035E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53896969701813E-01 1.87357836797609E-01 1.87357836797609E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.53896969701813E-01 1.87357836797609E-01 1.87357836797609E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.76589E-03 3.30443E-03 (free atoms)
-2.09614117924267E-03 -3.76589486307047E-03 -3.76589486307047E-03
2.09614117924267E-03 3.76589486307047E-03 3.76589486307047E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.28842546026015E-03 1.12976851082814E-02 1.12976851082814E-02
-6.28842161519589E-03 -1.12976840701414E-02 -1.12976840701414E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.7010E+02 GPa]
- sigma(1 1)= -1.68497314E+02 sigma(3 2)= -3.53294999E+00
- sigma(2 2)= -1.70900947E+02 sigma(3 1)= -4.53478909E+00
- sigma(3 3)= -1.70900947E+02 sigma(2 1)= -4.53478909E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.058436152307E+00
Residuals from SCF cycle:
Total energy difference = -7.32747196E-15
Maximal forces difference = 1.27229666E-08
Max. residual of wave-functions= 4.57102786E-17
Density/potential residual (^2)= 7.91560996E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000138081E-01 1.57537550500283E-01 1.57537550500283E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000138081E-01 1.57537550500283E-01 1.57537550500283E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.84815E-03 4.77499E-03 (free atoms)
-3.19546250870340E-11 5.84814647517882E-03 5.84814647517882E-03
3.19546250870340E-11 -5.84814647517882E-03 -5.84814647517882E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.68427712015414E-11 -1.75444397690479E-02 -1.75444397690479E-02
-9.48849793206628E-11 1.75444390820250E-02 1.75444390820250E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.5506E+02 GPa]
- sigma(1 1)= -1.21060313E+02 sigma(3 2)= 1.90265722E+00
- sigma(2 2)= -1.72056815E+02 sigma(3 1)= -1.04259440E-08
- sigma(3 3)= -1.72056815E+02 sigma(2 1)= -1.04259440E-08
----------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060912146544E+00
Residuals from SCF cycle:
Total energy difference = -1.02140518E-14
Maximal forces difference = 9.03055761E-09
Max. residual of wave-functions= 7.47853924E-17
Density/potential residual (^2)= 4.52732542E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46103030287670E-01 1.87357836917708E-01 1.87357836917708E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.46103030287670E-01 1.87357836917708E-01 1.87357836917708E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.76589E-03 3.30443E-03 (free atoms)
2.09614109309084E-03 -3.76589481012124E-03 -3.76589481012124E-03
-2.09614109309084E-03 3.76589481012124E-03 3.76589481012124E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.28842521020232E-03 1.12976849531360E-02 1.12976849531360E-02
6.28842134834272E-03 -1.12976839075915E-02 -1.12976839075915E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.7010E+02 GPa]
- sigma(1 1)= -1.68497314E+02 sigma(3 2)= -3.53294996E+00
- sigma(2 2)= -1.70900947E+02 sigma(3 1)= 4.53478905E+00
- sigma(3 3)= -1.70900947E+02 sigma(2 1)= 4.53478905E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.046332572188E+00
Residuals from SCF cycle:
Total energy difference = -4.53637128E-13
Maximal forces difference = 3.40512009E-08
Max. residual of wave-functions= 3.93989432E-15
Density/potential residual (^2)= 7.96380061E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.63518251248462E-01 3.06574604042730E-01 3.06574604042730E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.63518251248462E-01 3.06574604042730E-01 3.06574604042730E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.15708E-02 1.93558E-02 (free atoms)
-1.39045931240206E-02 2.15708471253471E-02 2.15708471253471E-02
1.39045931240206E-02 -2.15708471253471E-02 -2.15708471253471E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.17137809628628E-02 -6.47125449202055E-02 -6.47125449202055E-02
-4.17137777812606E-02 6.47125378318769E-02 6.47125378318769E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.3412E+02 GPa]
- sigma(1 1)= -1.08175025E+02 sigma(3 2)= 1.21143034E+01
- sigma(2 2)= -1.47085165E+02 sigma(3 1)= -7.79999875E+00
- sigma(3 3)= -1.47085165E+02 sigma(2 1)= -7.79999875E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 5.340E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 4
================================================================================
----------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.056662582411E+00
Residuals from SCF cycle:
Total energy difference = -5.57331958E-14
Maximal forces difference = 1.04426631E-08
Max. residual of wave-functions= 5.38481560E-16
Density/potential residual (^2)= 3.57289899E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.90079638655216E-01 2.42290874632236E-01 2.42290874632236E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.90079638655216E-01 2.42290874632236E-01 2.42290874632236E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.08792E-02 1.81984E-02 (free atoms)
2.08792059862048E-02 1.66973605978117E-02 1.66973605978117E-02
-2.08792059862048E-02 -1.66973605978117E-02 -1.66973605978117E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.26376154573471E-02 -5.00920827429142E-02 -5.00920827429142E-02
6.26376204598814E-02 5.00920808439558E-02 5.00920808439558E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.4769E+02 GPa]
- sigma(1 1)= -1.22684640E+02 sigma(3 2)= 9.18907747E+00
- sigma(2 2)= -1.60188171E+02 sigma(3 1)= 1.11224005E+01
- sigma(3 3)= -1.60188171E+02 sigma(2 1)= 1.11224005E+01
----------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060643102858E+00
Residuals from SCF cycle:
Total energy difference = -5.10702591E-15
Maximal forces difference = 1.17063985E-08
Max. residual of wave-functions= 2.31336187E-17
Density/potential residual (^2)= 1.41336740E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.65158408181892E-01 1.73533796322511E-01 1.73533796322511E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.65158408181892E-01 1.73533796322511E-01 1.73533796322511E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.43295E-03 5.20793E-03 (free atoms)
-4.72586074967394E-03 -5.43294609424305E-03 -5.43294609424305E-03
4.72586074967394E-03 5.43294609424305E-03 5.43294609424305E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.41775820876567E-02 1.62988382874147E-02 1.62988382874147E-02
-1.41775824103869E-02 -1.62988382780436E-02 -1.62988382780436E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.7182E+02 GPa]
- sigma(1 1)= -1.72681005E+02 sigma(3 2)= -4.05895512E+00
- sigma(2 2)= -1.71390831E+02 sigma(3 1)= -5.66828710E+00
- sigma(3 3)= -1.71390831E+02 sigma(2 1)= -5.66828710E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.058968292254E+00
Residuals from SCF cycle:
Total energy difference = -4.44089210E-16
Maximal forces difference = 8.25837839E-09
Max. residual of wave-functions= 1.63759618E-17
Density/potential residual (^2)= 1.90654140E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000390744E-01 1.38043728916354E-01 1.38043728916354E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000390744E-01 1.38043728916354E-01 1.38043728916354E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.29972E-03 2.69421E-03 (free atoms)
-7.46951489255566E-11 3.29972015531609E-03 3.29972015531609E-03
7.46951489255566E-11 -3.29972015531609E-03 -3.29972015531609E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.24856714467293E-10 -9.89916049702283E-03 -9.89916049702283E-03
-2.23314179086046E-10 9.89916043487372E-03 9.89916043487372E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.5782E+02 GPa]
- sigma(1 1)= -1.28993498E+02 sigma(3 2)= 7.13773234E-01
- sigma(2 2)= -1.72233473E+02 sigma(3 1)= -1.97633119E-08
- sigma(3 3)= -1.72233473E+02 sigma(2 1)= -1.97633119E-08
----------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060643102858E+00
Residuals from SCF cycle:
Total energy difference = -5.55111512E-15
Maximal forces difference = 1.18007538E-08
Max. residual of wave-functions= 2.35172534E-17
Density/potential residual (^2)= 1.42405519E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.34841592319611E-01 1.73533796528975E-01 1.73533796528975E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.34841592319611E-01 1.73533796528975E-01 1.73533796528975E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.43295E-03 5.20793E-03 (free atoms)
4.72586090162851E-03 -5.43294617441321E-03 -5.43294617441321E-03
-4.72586090162851E-03 5.43294617441321E-03 5.43294617441321E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.41775825390824E-02 1.62988385310499E-02 1.62988385310499E-02
1.41775828706886E-02 -1.62988385154293E-02 -1.62988385154293E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.7182E+02 GPa]
- sigma(1 1)= -1.72681005E+02 sigma(3 2)= -4.05895517E+00
- sigma(2 2)= -1.71390831E+02 sigma(3 1)= 5.66828719E+00
- sigma(3 3)= -1.71390831E+02 sigma(2 1)= 5.66828719E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.056662582397E+00
Residuals from SCF cycle:
Total energy difference = -5.83977311E-14
Maximal forces difference = 1.04851481E-08
Max. residual of wave-functions= 5.41027473E-16
Density/potential residual (^2)= 3.57506488E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.09920361237420E-01 2.42290874707532E-01 2.42290874707532E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.09920361237420E-01 2.42290874707532E-01 2.42290874707532E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.08792E-02 1.81984E-02 (free atoms)
-2.08792059894302E-02 1.66973606161301E-02 1.66973606161301E-02
2.08792059894302E-02 -1.66973606161301E-02 -1.66973606161301E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.26376154668857E-02 -5.00920827952287E-02 -5.00920827952287E-02
-6.26376204696955E-02 5.00920809015518E-02 5.00920809015518E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.4769E+02 GPa]
- sigma(1 1)= -1.22684640E+02 sigma(3 2)= 9.18907748E+00
- sigma(2 2)= -1.60188171E+02 sigma(3 1)= -1.11224005E+01
- sigma(3 3)= -1.60188171E+02 sigma(2 1)= -1.11224005E+01
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 4.346E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 5
================================================================================
----------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059097225677E+00
Residuals from SCF cycle:
Total energy difference = -7.99360578E-15
Maximal forces difference = 6.21801274E-09
Max. residual of wave-functions= 6.60002084E-17
Density/potential residual (^2)= 2.06781705E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.13940863559772E-01 1.87410651285780E-01 1.87410651285780E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.13940863559772E-01 1.87410651285780E-01 1.87410651285780E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.07886E-02 2.51533E-02 (free atoms)
-3.07885888320656E-02 -2.17959349304042E-02 -2.17959349304042E-02
3.07885888320656E-02 2.17959349304042E-02 2.17959349304042E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.23657676442948E-02 6.53878040602184E-02 6.53878040602184E-02
-9.23657653480987E-02 -6.53878055222067E-02 -6.53878055222067E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.8525E+02 GPa]
- sigma(1 1)= -1.99855724E+02 sigma(3 2)= -1.41706379E+01
- sigma(2 2)= -1.77950594E+02 sigma(3 1)= -2.12810550E+01
- sigma(3 3)= -1.77950594E+02 sigma(2 1)= -2.12810550E+01
----------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059580442658E+00
Residuals from SCF cycle:
Total energy difference = -8.88178420E-16
Maximal forces difference = 3.38458993E-09
Max. residual of wave-functions= 7.65112981E-17
Density/potential residual (^2)= 3.01063975E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.18368841271705E-01 1.78190526973139E-01 1.78190526973139E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.18368841271705E-01 1.78190526973139E-01 1.78190526973139E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.25518E-02 8.72472E-03 (free atoms)
1.25518237729499E-02 5.95038099252923E-03 5.95038099252923E-03
-1.25518237729499E-02 -5.95038099252923E-03 -5.95038099252923E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.76554733019007E-02 -1.78511429199276E-02 -1.78511429199276E-02
3.76554693357989E-02 1.78511430352478E-02 1.78511430352478E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.5797E+02 GPa]
- sigma(1 1)= -1.34249413E+02 sigma(3 2)= 2.05190884E+00
- sigma(2 2)= -1.69823380E+02 sigma(3 1)= 4.38330115E+00
- sigma(3 3)= -1.69823380E+02 sigma(2 1)= 4.38330115E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059142997100E+00
Residuals from SCF cycle:
Total energy difference = -4.44089210E-16
Maximal forces difference = 5.51035394E-09
Max. residual of wave-functions= 4.59812633E-18
Density/potential residual (^2)= 4.49072186E-15
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000435256E-01 1.27044661731967E-01 1.27044661731967E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000435256E-01 1.27044661731967E-01 1.27044661731967E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.01730E-03 1.64712E-03 (free atoms)
-7.17318956304665E-11 2.01729678000661E-03 2.01729678000661E-03
7.17318956304665E-11 -2.01729678000661E-03 -2.01729678000661E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.15973745040173E-10 -6.05189031677947E-03 -6.05189031677947E-03
-2.14417628742626E-10 6.05189036326019E-03 6.05189036326019E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.5933E+02 GPa]
- sigma(1 1)= -1.33894914E+02 sigma(3 2)= 2.09909952E-01
- sigma(2 2)= -1.72053103E+02 sigma(3 1)= -1.58123787E-08
- sigma(3 3)= -1.72053103E+02 sigma(2 1)= -1.58123787E-08
----------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059580442649E+00
Residuals from SCF cycle:
Total energy difference = -7.10542736E-15
Maximal forces difference = 3.44605654E-09
Max. residual of wave-functions= 7.80912738E-17
Density/potential residual (^2)= 3.07173829E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.81631158981835E-01 1.78190527493444E-01 1.78190527493444E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.81631158981835E-01 1.78190527493444E-01 1.78190527493444E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.25518E-02 8.72472E-03 (free atoms)
-1.25518238706565E-02 5.95038106709309E-03 5.95038106709309E-03
1.25518238706565E-02 -5.95038106709309E-03 -5.95038106709309E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.76554736182068E-02 -1.78511431264936E-02 -1.78511431264936E-02
-3.76554696057320E-02 1.78511432760650E-02 1.78511432760650E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.5797E+02 GPa]
- sigma(1 1)= -1.34249413E+02 sigma(3 2)= 2.05190889E+00
- sigma(2 2)= -1.69823380E+02 sigma(3 1)= -4.38330120E+00
- sigma(3 3)= -1.69823380E+02 sigma(2 1)= -4.38330120E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059097225680E+00
Residuals from SCF cycle:
Total energy difference = -1.31006317E-14
Maximal forces difference = 6.16029917E-09
Max. residual of wave-functions= 6.74649673E-17
Density/potential residual (^2)= 2.09033427E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.86059136375866E-01 1.87410651258459E-01 1.87410651258459E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.86059136375866E-01 1.87410651258459E-01 1.87410651258459E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.07886E-02 2.51533E-02 (free atoms)
3.07885888027821E-02 -2.17959349034612E-02 -2.17959349034612E-02
-3.07885888027821E-02 2.17959349034612E-02 2.17959349034612E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.23657675643920E-02 6.53878039797855E-02 6.53878039797855E-02
9.23657652523003E-02 -6.53878054409814E-02 -6.53878054409814E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.8525E+02 GPa]
- sigma(1 1)= -1.99855724E+02 sigma(3 2)= -1.41706379E+01
- sigma(2 2)= -1.77950594E+02 sigma(3 1)= 2.12810549E+01
- sigma(3 3)= -1.77950594E+02 sigma(2 1)= 2.12810549E+01
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.434E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 6
================================================================================
----------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.052746132360E+00
Residuals from SCF cycle:
Total energy difference = -1.90292226E-13
Maximal forces difference = 1.49406128E-08
Max. residual of wave-functions= 1.62860707E-15
Density/potential residual (^2)= 4.30570617E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.13705179740010E-01 2.64651750001469E-01 2.64651750001469E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.13705179740010E-01 2.64651750001469E-01 2.64651750001469E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.97710E-02 1.95447E-02 (free atoms)
1.90840645248844E-02 1.97709508326865E-02 1.97709508326865E-02
-1.90840645248844E-02 -1.97709508326865E-02 -1.97709508326865E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.72521949970582E-02 -5.93128552453237E-02 -5.93128552453237E-02
5.72521921522485E-02 5.93128497507953E-02 5.93128497507953E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.4171E+02 GPa]
- sigma(1 1)= -1.12818138E+02 sigma(3 2)= 1.13232289E+01
- sigma(2 2)= -1.56156037E+02 sigma(3 1)= 1.07504005E+01
- sigma(3 3)= -1.56156037E+02 sigma(2 1)= 1.07504005E+01
----------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060574666144E+00
Residuals from SCF cycle:
Total energy difference = -7.77156117E-15
Maximal forces difference = 5.20593230E-09
Max. residual of wave-functions= 8.07620531E-17
Density/potential residual (^2)= 4.42987441E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.75782684639238E-01 1.67166079195866E-01 1.67166079195866E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.75782684639238E-01 1.67166079195866E-01 1.67166079195866E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.36178E-03 3.89080E-03 (free atoms)
-2.71378938846238E-03 -4.36178327563027E-03 -4.36178327563027E-03
2.71378938846238E-03 4.36178327563027E-03 4.36178327563027E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.14136961682582E-03 1.30853504891146E-02 1.30853504891146E-02
-8.14136671394845E-03 -1.30853491646670E-02 -1.30853491646670E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.7071E+02 GPa]
- sigma(1 1)= -1.69901520E+02 sigma(3 2)= -3.30094384E+00
- sigma(2 2)= -1.71118897E+02 sigma(3 1)= -4.37895338E+00
- sigma(3 3)= -1.71118897E+02 sigma(2 1)= -4.37895338E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059209815497E+00
Residuals from SCF cycle:
Total energy difference = -7.19424520E-14
Maximal forces difference = 3.69770052E-09
Max. residual of wave-functions= 6.02825950E-16
Density/potential residual (^2)= 6.90808756E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000043569E-01 1.20320339131945E-01 1.20320339131945E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000043569E-01 1.20320339131945E-01 1.20320339131945E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.30474E-03 1.06532E-03 (free atoms)
-1.35586041235116E-11 1.30474184678522E-03 1.30474184678522E-03
1.35586041235116E-11 -1.30474184678522E-03 -1.30474184678522E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.95123537229868E-11 -3.91422127046201E-03 -3.91422127046201E-03
-4.18392710180826E-11 3.91422981024932E-03 3.91422981024932E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6024E+02 GPa]
- sigma(1 1)= -1.36999088E+02 sigma(3 2)= -3.64607109E-02
- sigma(2 2)= -1.71856134E+02 sigma(3 1)= 2.11189369E-09
- sigma(3 3)= -1.71856134E+02 sigma(2 1)= 2.11189369E-09
----------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060574666139E+00
Residuals from SCF cycle:
Total energy difference = -5.55111512E-15
Maximal forces difference = 5.24386793E-09
Max. residual of wave-functions= 8.26949792E-17
Density/potential residual (^2)= 4.47289274E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.24217315907664E-01 1.67166079184977E-01 1.67166079184977E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.24217315907664E-01 1.67166079184977E-01 1.67166079184977E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.36178E-03 3.89080E-03 (free atoms)
2.71378968071656E-03 -4.36178343295892E-03 -4.36178343295892E-03
-2.71378968071656E-03 4.36178343295892E-03 4.36178343295892E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.14137049592958E-03 1.30853509660899E-02 1.30853509660899E-02
8.14136758836980E-03 -1.30853496316636E-02 -1.30853496316636E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.7071E+02 GPa]
- sigma(1 1)= -1.69901521E+02 sigma(3 2)= -3.30094392E+00
- sigma(2 2)= -1.71118897E+02 sigma(3 1)= 4.37895354E+00
- sigma(3 3)= -1.71118897E+02 sigma(2 1)= 4.37895354E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.052746132374E+00
Residuals from SCF cycle:
Total energy difference = -1.86739513E-13
Maximal forces difference = 1.48819625E-08
Max. residual of wave-functions= 1.62352721E-15
Density/potential residual (^2)= 4.30530713E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.86294820239323E-01 2.64651749870825E-01 2.64651749870825E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.86294820239323E-01 2.64651749870825E-01 2.64651749870825E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.97710E-02 1.95447E-02 (free atoms)
-1.90840645252344E-02 1.97709508191927E-02 1.97709508191927E-02
1.90840645252344E-02 -1.97709508191927E-02 -1.97709508191927E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.72521949974965E-02 -5.93128551961179E-02 -5.93128551961179E-02
-5.72521921539099E-02 5.93128497190385E-02 5.93128497190385E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.4171E+02 GPa]
- sigma(1 1)= -1.12818138E+02 sigma(3 2)= 1.13232289E+01
- sigma(2 2)= -1.56156037E+02 sigma(3 1)= -1.07504004E+01
- sigma(3 3)= -1.56156037E+02 sigma(2 1)= -1.07504004E+01
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.951E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 7
================================================================================
----------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.061182010530E+00
Residuals from SCF cycle:
Total energy difference = -1.28785871E-14
Maximal forces difference = 4.14244910E-09
Max. residual of wave-functions= 1.57517096E-16
Density/potential residual (^2)= 3.02769973E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.34669010015544E-01 2.06545879910172E-01 2.06545879910172E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.34669010015544E-01 2.06545879910172E-01 2.06545879910172E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61579E-03 1.35047E-03 (free atoms)
4.99774637645676E-04 -1.61578951837436E-03 -1.61578951837436E-03
-4.99774637645676E-04 1.61578951837436E-03 1.61578951837436E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.49932230411423E-03 4.84736783734861E-03 4.84736783734861E-03
1.49932552175983E-03 -4.84736927289753E-03 -4.84736927289753E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6814E+02 GPa]
- sigma(1 1)= -1.64947130E+02 sigma(3 2)= -2.73965720E+00
- sigma(2 2)= -1.69732422E+02 sigma(3 1)= -3.19348842E+00
- sigma(3 3)= -1.69732422E+02 sigma(2 1)= -3.19348842E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060025118251E+00
Residuals from SCF cycle:
Total energy difference = -8.43769499E-15
Maximal forces difference = 5.83211237E-09
Max. residual of wave-functions= 8.69565976E-17
Density/potential residual (^2)= 3.15853719E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.19514452352367E-01 1.58044055889993E-01 1.58044055889993E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.19514452352367E-01 1.58044055889993E-01 1.58044055889993E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.22786E-03 5.03223E-03 (free atoms)
8.22785813944383E-03 2.03375393651199E-03 2.03375393651199E-03
-8.22785813944383E-03 -2.03375393651199E-03 -2.03375393651199E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.46835761436363E-02 -6.10126159902660E-03 -6.10126159902660E-03
2.46835726930267E-02 6.10126202004536E-03 6.10126202004536E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6225E+02 GPa]
- sigma(1 1)= -1.45131559E+02 sigma(3 2)= 8.49268493E-02
- sigma(2 2)= -1.70815463E+02 sigma(3 1)= 1.78253573E+00
- sigma(3 3)= -1.70815463E+02 sigma(2 1)= 1.78253573E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059238213696E+00
Residuals from SCF cycle:
Total energy difference = -2.97539771E-14
Maximal forces difference = 5.78515665E-09
Max. residual of wave-functions= 2.28646085E-16
Density/potential residual (^2)= 2.79246290E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000062565E-01 1.15971199642661E-01 1.15971199642661E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000062565E-01 1.15971199642661E-01 1.15971199642661E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.76203E-04 7.15417E-04 (free atoms)
-1.39984183664275E-11 8.76203496165391E-04 8.76203496165391E-04
1.39984183664275E-11 -8.76203496165391E-04 -8.76203496165391E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.15508708786235E-11 -2.62860780002861E-03 -2.62860780002861E-03
-4.24396393199416E-11 2.62861317696374E-03 2.62861317696374E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6081E+02 GPa]
- sigma(1 1)= -1.39037871E+02 sigma(3 2)= -1.71109094E-01
- sigma(2 2)= -1.71697411E+02 sigma(3 1)= 1.85095531E-09
- sigma(3 3)= -1.71697411E+02 sigma(2 1)= 1.85095531E-09
----------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060025118229E+00
Residuals from SCF cycle:
Total energy difference = -1.26565425E-14
Maximal forces difference = 5.81521748E-09
Max. residual of wave-functions= 8.87385328E-17
Density/potential residual (^2)= 3.16434488E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.80485547107507E-01 1.58044056593746E-01 1.58044056593746E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.80485547107507E-01 1.58044056593746E-01 1.58044056593746E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.22786E-03 5.03223E-03 (free atoms)
-8.22785840051800E-03 2.03375414695428E-03 2.03375414695428E-03
8.22785840051800E-03 -2.03375414695428E-03 -2.03375414695428E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.46835769396948E-02 -6.10126221808981E-03 -6.10126221808981E-03
-2.46835734634132E-02 6.10126266363584E-03 6.10126266363584E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6225E+02 GPa]
- sigma(1 1)= -1.45131558E+02 sigma(3 2)= 8.49269484E-02
- sigma(2 2)= -1.70815463E+02 sigma(3 1)= -1.78253587E+00
- sigma(3 3)= -1.70815463E+02 sigma(2 1)= -1.78253587E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.061182010529E+00
Residuals from SCF cycle:
Total energy difference = -2.10942375E-14
Maximal forces difference = 4.11629363E-09
Max. residual of wave-functions= 1.59111941E-16
Density/potential residual (^2)= 3.04828479E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.65330990208106E-01 2.06545879700674E-01 2.06545879700674E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.65330990208106E-01 2.06545879700674E-01 2.06545879700674E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61579E-03 1.35047E-03 (free atoms)
-4.99774399394730E-04 -1.61578967985729E-03 -1.61578967985729E-03
4.99774399394730E-04 1.61578967985729E-03 1.61578967985729E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.49932158109020E-03 4.84736832102659E-03 4.84736832102659E-03
-1.49932481527818E-03 -4.84736975811717E-03 -4.84736975811717E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6814E+02 GPa]
- sigma(1 1)= -1.64947131E+02 sigma(3 2)= -2.73965728E+00
- sigma(2 2)= -1.69732422E+02 sigma(3 1)= 3.19348856E+00
- sigma(3 3)= -1.69732422E+02 sigma(2 1)= 3.19348856E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.600E-03 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 8
================================================================================
----------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.061167239531E+00
Residuals from SCF cycle:
Total energy difference = -1.77635684E-14
Maximal forces difference = 1.46878987E-08
Max. residual of wave-functions= 2.04874958E-16
Density/potential residual (^2)= 2.02424606E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.38473476302202E-01 2.07091724624617E-01 2.07091724624617E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.38473476302202E-01 2.07091724624617E-01 2.07091724624617E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.58140E-03 1.49971E-03 (free atoms)
2.58139784880639E-03 -2.04648756400979E-04 -2.04648756400979E-04
-2.58139784880639E-03 2.04648756400979E-04 2.04648756400979E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.74419679817109E-03 6.13946752921330E-04 6.13946752921330E-04
7.74419029466728E-03 -6.13945785484541E-04 -6.13945785484541E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.6683E+02 GPa]
- sigma(1 1)= -1.62199076E+02 sigma(3 2)= -1.85224167E+00
- sigma(2 2)= -1.69142836E+02 sigma(3 1)= -1.88539699E+00
- sigma(3 3)= -1.69142836E+02 sigma(2 1)= -1.88539699E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060180748170E+00
Residuals from SCF cycle:
Total energy difference = -4.44089210E-15
Maximal forces difference = 3.15469646E-09
Max. residual of wave-functions= 2.85754089E-17
Density/potential residual (^2)= 1.46311939E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.01117726027293E-01 1.44513082417240E-01 1.44513082417240E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.01117726027293E-01 1.44513082417240E-01 1.44513082417240E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.89286E-03 3.32968E-03 (free atoms)
-1.71798588223682E-03 -3.89286142037798E-03 -3.89286142037798E-03
1.71798588223682E-03 3.89286142037798E-03 3.89286142037798E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.15395806877959E-03 1.16785848352164E-02 1.16785848352164E-02
-5.15395722464131E-03 -1.16785836870515E-02 -1.16785836870515E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.7009E+02 GPa]
- sigma(1 1)= -1.68561115E+02 sigma(3 2)= -2.50756427E+00
- sigma(2 2)= -1.70847705E+02 sigma(3 1)= -3.17482801E+00
- sigma(3 3)= -1.70847705E+02 sigma(2 1)= -3.17482801E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059251161081E+00
Residuals from SCF cycle:
Total energy difference = -1.26565425E-14
Maximal forces difference = 5.24355472E-09
Max. residual of wave-functions= 8.52867509E-17
Density/potential residual (^2)= 1.19547402E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000172554E-01 1.13050521322110E-01 1.13050521322110E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000172554E-01 1.13050521322110E-01 1.13050521322110E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.03540E-04 4.92789E-04 (free atoms)
-2.71268734969996E-11 6.03540423609568E-04 6.03540423609568E-04
2.71268734969996E-11 -6.03540423609568E-04 -6.03540423609568E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.15682387269265E-11 -1.81061949840197E-03 -1.81061949840197E-03
-8.11930022550713E-11 1.81062304325544E-03 1.81062304325544E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6119E+02 GPa]
- sigma(1 1)= -1.40416930E+02 sigma(3 2)= -2.50834223E-01
- sigma(2 2)= -1.71578146E+02 sigma(3 1)= -1.42679931E-09
- sigma(3 3)= -1.71578146E+02 sigma(2 1)= -1.42679931E-09
----------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060180748167E+00
Residuals from SCF cycle:
Total energy difference = -2.22044605E-15
Maximal forces difference = 3.21355057E-09
Max. residual of wave-functions= 2.90231742E-17
Density/potential residual (^2)= 1.47815364E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.98882274377476E-01 1.44513082396328E-01 1.44513082396328E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.98882274377476E-01 1.44513082396328E-01 1.44513082396328E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.89286E-03 3.32968E-03 (free atoms)
1.71798607015966E-03 -3.89286151283320E-03 -3.89286151283320E-03
-1.71798607015966E-03 3.89286151283320E-03 3.89286151283320E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.15395863131422E-03 1.16785851175539E-02 1.16785851175539E-02
5.15395778964376E-03 -1.16785839594453E-02 -1.16785839594453E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.7009E+02 GPa]
- sigma(1 1)= -1.68561116E+02 sigma(3 2)= -2.50756431E+00
- sigma(2 2)= -1.70847705E+02 sigma(3 1)= 3.17482810E+00
- sigma(3 3)= -1.70847705E+02 sigma(2 1)= 3.17482810E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.061167239528E+00
Residuals from SCF cycle:
Total energy difference = -3.55271368E-14
Maximal forces difference = 1.60808449E-08
Max. residual of wave-functions= 3.23840600E-16
Density/potential residual (^2)= 2.21241301E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.61526523257811E-01 2.07091725028318E-01 2.07091725028318E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.61526523257811E-01 2.07091725028318E-01 2.07091725028318E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.58140E-03 1.49971E-03 (free atoms)
-2.58139818357275E-03 -2.04648437797758E-04 -2.04648437797758E-04
2.58139818357275E-03 2.04648437797758E-04 2.04648437797758E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.74419794484906E-03 6.13945805634945E-04 6.13945805634945E-04
-7.74419115658747E-03 -6.13944821151603E-04 -6.13944821151603E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.6683E+02 GPa]
- sigma(1 1)= -1.62199076E+02 sigma(3 2)= -1.85224145E+00
- sigma(2 2)= -1.69142836E+02 sigma(3 1)= 1.88539677E+00
- sigma(3 3)= -1.69142836E+02 sigma(2 1)= 1.88539677E+00
------------------------------------------------------------
STRING METHOD:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 7.075E-05 Hartree
Moving images of the cell...
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 9
================================================================================
----------------------------------------------------------------------
STRING METHOD - CELL # 2/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.061163528574E+00
Residuals from SCF cycle:
Total energy difference = -3.99680289E-14
Maximal forces difference = 2.43513182E-08
Max. residual of wave-functions= 2.85134386E-16
Density/potential residual (^2)= 5.45245572E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.34187937887237E-01 2.05047645123569E-01 2.05047645123569E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.34187937887237E-01 2.05047645123569E-01 2.05047645123569E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.46752E-03 2.05532E-03 (free atoms)
-7.04100224332662E-04 -2.46751940246266E-03 -2.46751940246266E-03
7.04100224332662E-04 2.46751940246266E-03 2.46751940246266E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.11230173812573E-03 7.40256101447184E-03 7.40256101447184E-03
-2.11229960787024E-03 -7.40255540030412E-03 -7.40255540030412E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6891E+02 GPa]
- sigma(1 1)= -1.66473992E+02 sigma(3 2)= -3.24153798E+00
- sigma(2 2)= -1.70123496E+02 sigma(3 1)= -3.93902463E+00
- sigma(3 3)= -1.70123496E+02 sigma(2 1)= -3.93902463E+00
----------------------------------------------------------------------
STRING METHOD - CELL # 3/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060198848287E+00
Residuals from SCF cycle:
Total energy difference = 5.10702591E-15
Maximal forces difference = 4.05532860E-09
Max. residual of wave-functions= 1.44910861E-17
Density/potential residual (^2)= 4.15109643E-15
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.12715595419049E-01 1.53283267373314E-01 1.53283267373314E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.12715595419049E-01 1.53283267373314E-01 1.53283267373314E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.56390E-03 3.21400E-03 (free atoms)
5.56390491947968E-03 1.27356669613178E-04 1.27356669613178E-04
-5.56390491947968E-03 -1.27356669613178E-04 -1.27356669613178E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.66917151845272E-02 -3.82070250900318E-04 -3.82070250900318E-04
1.66917143323509E-02 3.82069766778750E-04 3.82069766778750E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.6480E+02 GPa]
- sigma(1 1)= -1.52708896E+02 sigma(3 2)= -7.89394493E-01
- sigma(2 2)= -1.70840883E+02 sigma(3 1)= 3.30765383E-01
- sigma(3 3)= -1.70840883E+02 sigma(2 1)= 3.30765383E-01
----------------------------------------------------------------------
STRING METHOD - CELL # 4/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.059257350817E+00
Residuals from SCF cycle:
Total energy difference = -5.10702591E-15
Maximal forces difference = 4.30252050E-09
Max. residual of wave-functions= 3.71339624E-17
Density/potential residual (^2)= 5.56437987E-14
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000054047E-01 1.11038719910078E-01 1.11038719910078E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000054047E-01 1.11038719910078E-01 1.11038719910078E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.23042E-04 3.45412E-04 (free atoms)
-1.14094385381219E-11 4.23042095779560E-04 4.23042095779560E-04
1.14094385381219E-11 -4.23042095779560E-04 -4.23042095779560E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.46514301182767E-11 -1.26912505874892E-03 -1.26912505874892E-03
-3.38052011104549E-11 1.26912751592844E-03 1.26912751592844E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6145E+02 GPa]
- sigma(1 1)= -1.41370242E+02 sigma(3 2)= -3.00834467E-01
- sigma(2 2)= -1.71490442E+02 sigma(3 1)= 9.29116746E-10
- sigma(3 3)= -1.71490442E+02 sigma(2 1)= 9.29116746E-10
----------------------------------------------------------------------
STRING METHOD - CELL # 5/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.060198848281E+00
Residuals from SCF cycle:
Total energy difference = -4.44089210E-16
Maximal forces difference = 4.14137048E-09
Max. residual of wave-functions= 1.48827695E-17
Density/potential residual (^2)= 4.17022030E-15
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.87284404243037E-01 1.53283267624063E-01 1.53283267624063E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.87284404243037E-01 1.53283267624063E-01 1.53283267624063E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.56391E-03 3.21400E-03 (free atoms)
-5.56390508147369E-03 1.27356770763212E-04 1.27356770763212E-04
5.56390508147369E-03 -1.27356770763212E-04 -1.27356770763212E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.66917156771069E-02 -3.82070554579015E-04 -3.82070554579015E-04
-1.66917148117353E-02 3.82070070000258E-04 3.82070070000258E-04
-Cartesian components of stress tensor (GPa) [Pressure= 1.6480E+02 GPa]
- sigma(1 1)= -1.52708896E+02 sigma(3 2)= -7.89394449E-01
- sigma(2 2)= -1.70840883E+02 sigma(3 1)= -3.30765464E-01
- sigma(3 3)= -1.70840883E+02 sigma(2 1)= -3.30765464E-01
----------------------------------------------------------------------
STRING METHOD - CELL # 6/ 7
----------------------------------------------------------------------
Total energy for the cell [Ha]: -1.061163528564E+00
Residuals from SCF cycle:
Total energy difference = -3.77475828E-14
Maximal forces difference = 2.56418552E-08
Max. residual of wave-functions= 3.10143779E-16
Density/potential residual (^2)= 5.69791989E-13
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 1.0000000 0.0000000 0.0000000 G(1)= 1.0000000 0.0000000 0.0000000
R(2)= 0.0000000 1.0000000 0.0000000 G(2)= 0.0000000 1.0000000 0.0000000
R(3)= 0.0000000 0.0000000 1.0000000 G(3)= 0.0000000 0.0000000 1.0000000
Unit cell volume ucvol= 1.0000000E+00 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.65812062850856E-01 2.05047644543984E-01 2.05047644543984E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
6.65812062850856E-01 2.05047644543984E-01 2.05047644543984E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.46752E-03 2.05532E-03 (free atoms)
7.04100926776627E-04 -2.46751992454934E-03 -2.46751992454934E-03
-7.04100926776627E-04 2.46751992454934E-03 2.46751992454934E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.11230386394863E-03 7.40256263018805E-03 7.40256263018805E-03
2.11230169671113E-03 -7.40255691710796E-03 -7.40255691710796E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.6891E+02 GPa]
- sigma(1 1)= -1.66473993E+02 sigma(3 2)= -3.24153833E+00
- sigma(2 2)= -1.70123496E+02 sigma(3 1)= 3.93902515E+00
- sigma(3 3)= -1.70123496E+02 sigma(2 1)= 3.93902515E+00
================================================================================
At time step 9
STRING METHOD has reached energy convergence
with Average[Abs(Etotal(t)-Etotal(t-dt))]= 9.962E-06<tolimg= 1.000E-05
================================================================================
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, 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: 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)
--------------------------------------------------------------------------------
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 1
Cell Total_energy[Ha] deltae diffor residm res2
1 -1.06148401E+00 -1.11022E-15 6.94483E-09 7.93863E-18 6.13187E-15
2 -1.05867125E+00 -8.88178E-16 6.23870E-09 5.52372E-18 1.99207E-15
3 -1.05351784E+00 1.33227E-15 6.37182E-09 6.37407E-18 2.22866E-15
4 -1.05106072E+00 -5.42233E-13 3.85588E-07 1.03333E-15 1.27160E-12
5 -1.05351784E+00 6.66134E-16 6.33815E-09 6.45179E-18 2.27207E-15
6 -1.05867125E+00 2.22045E-16 6.21365E-09 5.51980E-18 1.93380E-15
7 -1.06148401E+00 2.22045E-15 6.96997E-09 8.01046E-18 6.16626E-15
------------------------------------------------------------
Moving images of the cell...
--------------------------------------------------------------------------------
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 2
Cell Total_energy[Ha] deltae diffor residm res2
2 -1.05749638E+00 -1.22125E-14 1.05129E-08 4.92869E-17 2.02044E-13
3 -1.05966278E+00 -3.15303E-14 1.31400E-08 3.10208E-16 3.43615E-13
4 -1.05656096E+00 -4.08562E-14 1.55848E-08 4.51486E-16 3.89408E-13
5 -1.05966278E+00 -2.86438E-14 1.31635E-08 3.11621E-16 3.44057E-13
6 -1.05749638E+00 -1.15463E-14 1.04448E-08 4.99039E-17 2.02939E-13
------------------------------------------------------------
Average[Abs(Etotal(t)-Etotal(t-dt))]= 4.028E-03 Hartree
Moving images of the cell...
--------------------------------------------------------------------------------
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 3
Cell Total_energy[Ha] deltae diffor residm res2
2 -1.04633257E+00 -4.51639E-13 3.40539E-08 3.93774E-15 7.95938E-13
3 -1.06091215E+00 -1.02141E-14 8.94772E-09 7.30319E-17 4.48361E-14
4 -1.05843615E+00 -7.32747E-15 1.27230E-08 4.57103E-17 7.91561E-14
5 -1.06091215E+00 -1.02141E-14 9.03056E-09 7.47854E-17 4.52733E-14
6 -1.04633257E+00 -4.53637E-13 3.40512E-08 3.93989E-15 7.96380E-13
------------------------------------------------------------
Average[Abs(Etotal(t)-Etotal(t-dt))]= 5.340E-03 Hartree
Moving images of the cell...
--------------------------------------------------------------------------------
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 4
Cell Total_energy[Ha] deltae diffor residm res2
2 -1.05666258E+00 -5.57332E-14 1.04427E-08 5.38482E-16 3.57290E-13
3 -1.06064310E+00 -5.10703E-15 1.17064E-08 2.31336E-17 1.41337E-14
4 -1.05896829E+00 -4.44089E-16 8.25838E-09 1.63760E-17 1.90654E-14
5 -1.06064310E+00 -5.55112E-15 1.18008E-08 2.35173E-17 1.42406E-14
6 -1.05666258E+00 -5.83977E-14 1.04851E-08 5.41027E-16 3.57506E-13
------------------------------------------------------------
Average[Abs(Etotal(t)-Etotal(t-dt))]= 4.346E-03 Hartree
Moving images of the cell...
--------------------------------------------------------------------------------
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 5
Cell Total_energy[Ha] deltae diffor residm res2
2 -1.05909723E+00 -7.99361E-15 6.21801E-09 6.60002E-17 2.06782E-13
3 -1.05958044E+00 -8.88178E-16 3.38459E-09 7.65113E-17 3.01064E-14
4 -1.05914300E+00 -4.44089E-16 5.51035E-09 4.59813E-18 4.49072E-15
5 -1.05958044E+00 -7.10543E-15 3.44606E-09 7.80913E-17 3.07174E-14
6 -1.05909723E+00 -1.31006E-14 6.16030E-09 6.74650E-17 2.09033E-13
------------------------------------------------------------
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.434E-03 Hartree
Moving images of the cell...
--------------------------------------------------------------------------------
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 6
Cell Total_energy[Ha] deltae diffor residm res2
2 -1.05274613E+00 -1.90292E-13 1.49406E-08 1.62861E-15 4.30571E-13
3 -1.06057467E+00 -7.77156E-15 5.20593E-09 8.07621E-17 4.42987E-14
4 -1.05920982E+00 -7.19425E-14 3.69770E-09 6.02826E-16 6.90809E-13
5 -1.06057467E+00 -5.55112E-15 5.24387E-09 8.26950E-17 4.47289E-14
6 -1.05274613E+00 -1.86740E-13 1.48820E-08 1.62353E-15 4.30531E-13
------------------------------------------------------------
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.951E-03 Hartree
Moving images of the cell...
--------------------------------------------------------------------------------
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 7
Cell Total_energy[Ha] deltae diffor residm res2
2 -1.06118201E+00 -1.28786E-14 4.14245E-09 1.57517E-16 3.02770E-13
3 -1.06002512E+00 -8.43769E-15 5.83211E-09 8.69566E-17 3.15854E-14
4 -1.05923821E+00 -2.97540E-14 5.78516E-09 2.28646E-16 2.79246E-13
5 -1.06002512E+00 -1.26565E-14 5.81522E-09 8.87385E-17 3.16434E-14
6 -1.06118201E+00 -2.10942E-14 4.11629E-09 1.59112E-16 3.04828E-13
------------------------------------------------------------
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.600E-03 Hartree
Moving images of the cell...
--------------------------------------------------------------------------------
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 8
Cell Total_energy[Ha] deltae diffor residm res2
2 -1.06116724E+00 -1.77636E-14 1.46879E-08 2.04875E-16 2.02425E-13
3 -1.06018075E+00 -4.44089E-15 3.15470E-09 2.85754E-17 1.46312E-14
4 -1.05925116E+00 -1.26565E-14 5.24355E-09 8.52868E-17 1.19547E-13
5 -1.06018075E+00 -2.22045E-15 3.21355E-09 2.90232E-17 1.47815E-14
6 -1.06116724E+00 -3.55271E-14 1.60808E-08 3.23841E-16 2.21241E-13
------------------------------------------------------------
Average[Abs(Etotal(t)-Etotal(t-dt))]= 7.075E-05 Hartree
Moving images of the cell...
--------------------------------------------------------------------------------
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) - TIME STEP 9
Cell Total_energy[Ha] deltae diffor residm res2
2 -1.06116353E+00 -3.99680E-14 2.43513E-08 2.85134E-16 5.45246E-13
3 -1.06019885E+00 5.10703E-15 4.05533E-09 1.44911E-17 4.15110E-15
4 -1.05925735E+00 -5.10703E-15 4.30252E-09 3.71340E-17 5.56438E-14
5 -1.06019885E+00 -4.44089E-16 4.14137E-09 1.48828E-17 4.17022E-15
6 -1.06116353E+00 -3.77476E-14 2.56419E-08 3.10144E-16 5.69792E-13
--------------------------------------------------------------------------------
At time step 9
STRING METHOD has reached energy convergence
with Average[Abs(Etotal(t)-Etotal(t-dt))]= 9.962E-06<tolimg= 1.000E-05
== 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
autoparal 1
chksymbreak 0
dynimage 0 1 1 1 1 1 0
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -1.0614840095E+00
etotal_2img1 -1.0611635286E+00
etotal_3img1 -1.0601988483E+00
etotal_4img1 -1.0592573508E+00
etotal_5img1 -1.0601988483E+00
etotal_6img1 -1.0611635286E+00
etotal_7img1 -1.0614840095E+00
etotal2 -1.0614840095E+00
etotal_2img2 -1.0611635286E+00
etotal_3img2 -1.0601988483E+00
etotal_4img2 -1.0592573508E+00
etotal_5img2 -1.0601988483E+00
etotal_6img2 -1.0611635286E+00
etotal_7img2 -1.0614840095E+00
etotal3 -1.0614840095E+00
etotal_2img3 -1.0611635286E+00
etotal_3img3 -1.0601988483E+00
etotal_4img3 -1.0592573508E+00
etotal_5img3 -1.0601988483E+00
etotal_6img3 -1.0611635286E+00
etotal_7img3 -1.0614840095E+00
fcart1 2.3627974959E-06 2.3627999456E-06 2.3627999456E-06
-2.3627974959E-06 -2.3627999456E-06 -2.3627999456E-06
fcart_2img1 -7.0410022433E-04 -2.4675194025E-03 -2.4675194025E-03
7.0410022433E-04 2.4675194025E-03 2.4675194025E-03
fcart_3img1 5.5639049195E-03 1.2735666961E-04 1.2735666961E-04
-5.5639049195E-03 -1.2735666961E-04 -1.2735666961E-04
fcart_4img1 -1.1409438538E-11 4.2304209578E-04 4.2304209578E-04
1.1409438538E-11 -4.2304209578E-04 -4.2304209578E-04
fcart_5img1 -5.5639050815E-03 1.2735677076E-04 1.2735677076E-04
5.5639050815E-03 -1.2735677076E-04 -1.2735677076E-04
fcart_6img1 7.0410092678E-04 -2.4675199245E-03 -2.4675199245E-03
-7.0410092678E-04 2.4675199245E-03 2.4675199245E-03
fcart_7img1 -2.3627959875E-06 2.3627983583E-06 2.3627983583E-06
2.3627959875E-06 -2.3627983583E-06 -2.3627983583E-06
fcart2 2.3627974959E-06 2.3627999456E-06 2.3627999456E-06
-2.3627974959E-06 -2.3627999456E-06 -2.3627999456E-06
fcart_2img2 -7.0410022433E-04 -2.4675194025E-03 -2.4675194025E-03
7.0410022433E-04 2.4675194025E-03 2.4675194025E-03
fcart_3img2 5.5639049195E-03 1.2735666961E-04 1.2735666961E-04
-5.5639049195E-03 -1.2735666961E-04 -1.2735666961E-04
fcart_4img2 -1.1409438538E-11 4.2304209578E-04 4.2304209578E-04
1.1409438538E-11 -4.2304209578E-04 -4.2304209578E-04
fcart_5img2 -5.5639050815E-03 1.2735677076E-04 1.2735677076E-04
5.5639050815E-03 -1.2735677076E-04 -1.2735677076E-04
fcart_6img2 7.0410092678E-04 -2.4675199245E-03 -2.4675199245E-03
-7.0410092678E-04 2.4675199245E-03 2.4675199245E-03
fcart_7img2 -2.3627959875E-06 2.3627983583E-06 2.3627983583E-06
2.3627959875E-06 -2.3627983583E-06 -2.3627983583E-06
fcart3 2.3627974959E-06 2.3627999456E-06 2.3627999456E-06
-2.3627974959E-06 -2.3627999456E-06 -2.3627999456E-06
fcart_2img3 -7.0410022433E-04 -2.4675194025E-03 -2.4675194025E-03
7.0410022433E-04 2.4675194025E-03 2.4675194025E-03
fcart_3img3 5.5639049195E-03 1.2735666961E-04 1.2735666961E-04
-5.5639049195E-03 -1.2735666961E-04 -1.2735666961E-04
fcart_4img3 -1.1409438538E-11 4.2304209578E-04 4.2304209578E-04
1.1409438538E-11 -4.2304209578E-04 -4.2304209578E-04
fcart_5img3 -5.5639050815E-03 1.2735677076E-04 1.2735677076E-04
5.5639050815E-03 -1.2735677076E-04 -1.2735677076E-04
fcart_6img3 7.0410092678E-04 -2.4675199245E-03 -2.4675199245E-03
-7.0410092678E-04 2.4675199245E-03 2.4675199245E-03
fcart_7img3 -2.3627959875E-06 2.3627983583E-06 2.3627983583E-06
2.3627959875E-06 -2.3627983583E-06 -2.3627983583E-06
- fftalg 512
fxcartfactor 1.00000000E+01
iatfix 1
imgmov 2
jdtset 1 2 3
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 5
natfix 1
natom 2
nband 1
ndtset 3
ndynimage 5
ngfft 12 12 12
nimage 7
nkpt 20
- np_spkpt 4
nstep 20
nsym 2
ntimimage 10
ntypat 2
occ 2.000000
optforces 1
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtvolimg1 0
prtvolimg2 1
prtvolimg3 2
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 -5.6583369309E-03 -5.7823810742E-03 -5.7823810742E-03
-1.1017765492E-04 -1.3388474831E-04 -1.3388474831E-04
strten_3img1 -5.1904707517E-03 -5.8067645709E-03 -5.8067645709E-03
-2.6830977979E-05 1.1242488737E-05 1.1242488737E-05
strten_4img1 -4.8050776765E-03 -5.8288426181E-03 -5.8288426181E-03
-1.0225157410E-05 3.1580041623E-14 3.1580041623E-14
strten_5img1 -5.1904707377E-03 -5.8067645709E-03 -5.8067645709E-03
-2.6830976475E-05 -1.1242491505E-05 -1.1242491505E-05
strten_6img1 -5.6583369595E-03 -5.7823810830E-03 -5.7823810830E-03
-1.1017766711E-04 1.3388476603E-04 1.3388476603E-04
strten_7img1 -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 -5.6583369309E-03 -5.7823810742E-03 -5.7823810742E-03
-1.1017765492E-04 -1.3388474831E-04 -1.3388474831E-04
strten_3img2 -5.1904707517E-03 -5.8067645709E-03 -5.8067645709E-03
-2.6830977979E-05 1.1242488737E-05 1.1242488737E-05
strten_4img2 -4.8050776765E-03 -5.8288426181E-03 -5.8288426181E-03
-1.0225157410E-05 3.1580041623E-14 3.1580041623E-14
strten_5img2 -5.1904707377E-03 -5.8067645709E-03 -5.8067645709E-03
-2.6830976475E-05 -1.1242491505E-05 -1.1242491505E-05
strten_6img2 -5.6583369595E-03 -5.7823810830E-03 -5.7823810830E-03
-1.1017766711E-04 1.3388476603E-04 1.3388476603E-04
strten_7img2 -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 -5.6583369309E-03 -5.7823810742E-03 -5.7823810742E-03
-1.1017765492E-04 -1.3388474831E-04 -1.3388474831E-04
strten_3img3 -5.1904707517E-03 -5.8067645709E-03 -5.8067645709E-03
-2.6830977979E-05 1.1242488737E-05 1.1242488737E-05
strten_4img3 -4.8050776765E-03 -5.8288426181E-03 -5.8288426181E-03
-1.0225157410E-05 3.1580041623E-14 3.1580041623E-14
strten_5img3 -5.1904707377E-03 -5.8067645709E-03 -5.8067645709E-03
-2.6830976475E-05 -1.1242491505E-05 -1.1242491505E-05
strten_6img3 -5.6583369595E-03 -5.7823810830E-03 -5.7823810830E-03
-1.1017766711E-04 1.3388476603E-04 1.3388476603E-04
strten_7img3 -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
tolimg 1.00000000E-05 Hartree
typat 1 2
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
5.3053392035E-01 3.2551962142E-01 3.2551962142E-01
xangst_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.5519906018E-01 2.4334203466E-01 2.4334203466E-01
xangst_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581297E-01 1.7627747954E-01 1.7627747954E-01
xangst_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.3233256506E-01 2.4334203505E-01 2.4334203505E-01
xangst_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0569977066E+00 3.2551962050E-01 3.2551962050E-01
xangst_7img1 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
5.3053392035E-01 3.2551962142E-01 3.2551962142E-01
xangst_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.5519906018E-01 2.4334203466E-01 2.4334203466E-01
xangst_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581297E-01 1.7627747954E-01 1.7627747954E-01
xangst_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.3233256506E-01 2.4334203505E-01 2.4334203505E-01
xangst_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0569977066E+00 3.2551962050E-01 3.2551962050E-01
xangst_7img2 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
5.3053392035E-01 3.2551962142E-01 3.2551962142E-01
xangst_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.5519906018E-01 2.4334203466E-01 2.4334203466E-01
xangst_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.9376581297E-01 1.7627747954E-01 1.7627747954E-01
xangst_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.3233256506E-01 2.4334203505E-01 2.4334203505E-01
xangst_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0569977066E+00 3.2551962050E-01 3.2551962050E-01
xangst_7img3 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
1.0025638137E+00 6.1514293537E-01 6.1514293537E-01
xcart_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2381467863E+00 4.5984980212E-01 4.5984980212E-01
xcart_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000002E+00 3.3311615973E-01 3.3311615973E-01
xcart_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7618532127E+00 4.5984980287E-01 4.5984980287E-01
xcart_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9974361886E+00 6.1514293363E-01 6.1514293363E-01
xcart_7img1 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
1.0025638137E+00 6.1514293537E-01 6.1514293537E-01
xcart_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2381467863E+00 4.5984980212E-01 4.5984980212E-01
xcart_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000002E+00 3.3311615973E-01 3.3311615973E-01
xcart_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7618532127E+00 4.5984980287E-01 4.5984980287E-01
xcart_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9974361886E+00 6.1514293363E-01 6.1514293363E-01
xcart_7img2 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
1.0025638137E+00 6.1514293537E-01 6.1514293537E-01
xcart_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2381467863E+00 4.5984980212E-01 4.5984980212E-01
xcart_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5000000002E+00 3.3311615973E-01 3.3311615973E-01
xcart_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7618532127E+00 4.5984980287E-01 4.5984980287E-01
xcart_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9974361886E+00 6.1514293363E-01 6.1514293363E-01
xcart_7img3 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
3.3418793789E-01 2.0504764512E-01 2.0504764512E-01
xred_3img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.1271559542E-01 1.5328326737E-01 1.5328326737E-01
xred_4img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000005E-01 1.1103871991E-01 1.1103871991E-01
xred_5img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.8728440424E-01 1.5328326762E-01 1.5328326762E-01
xred_6img1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6581206285E-01 2.0504764454E-01 2.0504764454E-01
xred_7img1 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
3.3418793789E-01 2.0504764512E-01 2.0504764512E-01
xred_3img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.1271559542E-01 1.5328326737E-01 1.5328326737E-01
xred_4img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000005E-01 1.1103871991E-01 1.1103871991E-01
xred_5img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.8728440424E-01 1.5328326762E-01 1.5328326762E-01
xred_6img2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6581206285E-01 2.0504764454E-01 2.0504764454E-01
xred_7img2 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
3.3418793789E-01 2.0504764512E-01 2.0504764512E-01
xred_3img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.1271559542E-01 1.5328326737E-01 1.5328326737E-01
xred_4img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000005E-01 1.1103871991E-01 1.1103871991E-01
xred_5img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.8728440424E-01 1.5328326762E-01 1.5328326762E-01
xred_6img3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6581206285E-01 2.0504764454E-01 2.0504764454E-01
xred_7img3 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= 11.2 wall= 11.3
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 282 COMMENTs to log file.
+Overall time at end (sec) : cpu= 44.6 wall= 44.8
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