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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t48/t48.abi
- output file -> t48.abo
- root for input files -> t48i
- root for output files -> t48o
DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 1 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.112 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 12 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 1 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.111 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 21 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 1 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.112 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 22 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 1 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.111 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 31 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 1 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.112 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 32 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 1 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.111 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 41 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 41.
intxc = 1 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.112 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 42 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 42.
intxc = 1 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.111 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 51 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 51.
intxc = 1 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.112 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 52 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 52.
intxc = 1 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.111 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 61 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 61.
intxc = 1 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.112 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 Mbytes.
================================================================================
DATASET 62 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 62.
intxc = 1 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 63 nfft = 2592 nkpt = 1
================================================================================
P This job should need less than 1.111 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.022 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 9.0000000000E+00 6.0000000000E+00 6.0000000000E+00 Bohr
amu 1.00794000E+00
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 4.00000000E+00 Hartree
enunit 2
- fftalg 512
getwfk -1
intxc 1
ionmov11 2
ionmov12 3
ionmov21 2
ionmov22 3
ionmov31 2
ionmov32 3
ionmov41 2
ionmov42 3
ionmov51 2
ionmov52 3
ionmov61 2
ionmov62 3
istwfk 2
jdtset 11 12 21 22 31 32 41 42 51 52
61 62
kptopt 0
P mkmem 1
natom 2
nband 1
ndtset 12
ngfft 18 12 12
nkpt 1
nstep 20
nsym 1
ntime11 8
ntime12 8
ntime21 8
ntime22 8
ntime31 8
ntime32 8
ntime41 8
ntime42 8
ntime51 8
ntime52 8
ntime61 2
ntime62 8
ntypat 1
occ 2.000000
optforces 1
spgroup 1
toldff 1.00000000E-09
tolmxf 5.00000000E-04
typat 1 1
xangst11 -3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
xangst12 -3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
xangst21 -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst22 -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst31 -4.2334176687E-01 0.0000000000E+00 0.0000000000E+00
4.2334176687E-01 0.0000000000E+00 0.0000000000E+00
xangst32 -4.2334176687E-01 0.0000000000E+00 0.0000000000E+00
4.2334176687E-01 0.0000000000E+00 0.0000000000E+00
xangst41 -4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
xangst42 -4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
xangst51 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst52 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst61 -5.8209492945E-01 0.0000000000E+00 0.0000000000E+00
5.8209492945E-01 0.0000000000E+00 0.0000000000E+00
xangst62 -5.8209492945E-01 0.0000000000E+00 0.0000000000E+00
5.8209492945E-01 0.0000000000E+00 0.0000000000E+00
xcart11 -6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart12 -6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart21 -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart22 -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart31 -8.0000000000E-01 0.0000000000E+00 0.0000000000E+00
8.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart32 -8.0000000000E-01 0.0000000000E+00 0.0000000000E+00
8.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart41 -9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart42 -9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart51 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart52 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart61 -1.1000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart62 -1.1000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1000000000E+00 0.0000000000E+00 0.0000000000E+00
xred11 -6.6666666667E-02 0.0000000000E+00 0.0000000000E+00
6.6666666667E-02 0.0000000000E+00 0.0000000000E+00
xred12 -6.6666666667E-02 0.0000000000E+00 0.0000000000E+00
6.6666666667E-02 0.0000000000E+00 0.0000000000E+00
xred21 -7.7777777778E-02 0.0000000000E+00 0.0000000000E+00
7.7777777778E-02 0.0000000000E+00 0.0000000000E+00
xred22 -7.7777777778E-02 0.0000000000E+00 0.0000000000E+00
7.7777777778E-02 0.0000000000E+00 0.0000000000E+00
xred31 -8.8888888889E-02 0.0000000000E+00 0.0000000000E+00
8.8888888889E-02 0.0000000000E+00 0.0000000000E+00
xred32 -8.8888888889E-02 0.0000000000E+00 0.0000000000E+00
8.8888888889E-02 0.0000000000E+00 0.0000000000E+00
xred41 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xred42 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xred51 -1.1111111111E-01 0.0000000000E+00 0.0000000000E+00
1.1111111111E-01 0.0000000000E+00 0.0000000000E+00
xred52 -1.1111111111E-01 0.0000000000E+00 0.0000000000E+00
1.1111111111E-01 0.0000000000E+00 0.0000000000E+00
xred61 -1.2222222222E-01 0.0000000000E+00 0.0000000000E+00
1.2222222222E-01 0.0000000000E+00 0.0000000000E+00
xred62 -1.2222222222E-01 0.0000000000E+00 0.0000000000E+00
1.2222222222E-01 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 41.
chkinp: Checking input parameters for consistency, jdtset= 42.
chkinp: Checking input parameters for consistency, jdtset= 51.
chkinp: Checking input parameters for consistency, jdtset= 52.
chkinp: Checking input parameters for consistency, jdtset= 61.
chkinp: Checking input parameters for consistency, jdtset= 62.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 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
1.67948119E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0996679435169 -1.100E+00 5.032E-07 2.323E+00 2.210E-01 2.210E-01
ETOT 2 -1.1005255341795 -8.576E-04 7.932E-12 9.824E-01 3.464E-03 2.245E-01
ETOT 3 -1.1009963735698 -4.708E-04 1.808E-06 7.977E-03 6.319E-03 2.308E-01
ETOT 4 -1.1010231507999 -2.678E-05 7.995E-08 5.283E-04 1.912E-03 2.289E-01
ETOT 5 -1.1010250320889 -1.881E-06 2.939E-09 8.761E-06 3.640E-04 2.292E-01
ETOT 6 -1.1010250392127 -7.124E-09 1.858E-12 7.619E-07 2.157E-06 2.292E-01
ETOT 7 -1.1010250417738 -2.561E-09 4.443E-12 1.328E-09 1.376E-05 2.292E-01
ETOT 8 -1.1010250417740 -2.114E-13 8.749E-16 1.927E-10 3.106E-07 2.292E-01
ETOT 9 -1.1010250417746 -6.213E-13 8.231E-16 4.444E-12 2.173E-07 2.292E-01
ETOT 10 -1.1010250417747 -1.288E-14 1.030E-17 4.266E-14 2.271E-08 2.292E-01
ETOT 11 -1.1010250417747 4.663E-15 7.570E-20 4.126E-16 2.514E-09 2.292E-01
ETOT 12 -1.1010250417747 -7.327E-15 3.825E-22 2.510E-17 1.804E-11 2.292E-01
ETOT 13 -1.1010250417746 1.799E-14 1.414E-23 5.024E-18 1.388E-11 2.292E-01
At SCF step 13, forces are converged :
for the second time, max diff in force= 1.388E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.82211950E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.26684490E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.26684490E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 1.799E-14, res2: 5.024E-18, residm: 1.414E-23, diffor: 1.388E-11, }
etotal : -1.10102504E+00
entropy : 0.00000000E+00
fermie : -4.10230373E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.82211950E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.26684490E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.26684490E-04, ]
pressure_GPa: -7.5627E+00
xred :
- [ -6.6667E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.6667E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.29246523E-01, 3.45812077E-18, -2.78546230E-17, ]
- [ 2.29246523E-01, -3.45812077E-18, 2.78546230E-17, ]
force_length_stats: {min: 2.29246523E-01, max: 2.29246523E-01, mean: 2.29246523E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.47371521
2 2.00000 1.47371521
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-6.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
6.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-6.66666666666667E-02 0.00000000000000E+00 0.00000000000000E+00
6.66666666666667E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.29247E-01 1.32356E-01 (free atoms)
-2.29246522818358E-01 3.45812076532347E-18 -2.78546230295657E-17
2.29246522818358E-01 -3.45812076532347E-18 2.78546230295657E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.06321870536522E+00 -2.07487245919408E-17 1.67127738177394E-16
-2.06321870536522E+00 2.07487245919408E-17 -1.67127738177394E-16
Total energy (etotal) [Ha]= -1.10102504177464E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1342498274876 -1.134E+00 1.537E-08 7.933E-01 2.458E-01 1.656E-02
ETOT 2 -1.1345470022135 -2.972E-04 4.944E-13 3.376E-01 1.683E-03 1.825E-02
ETOT 3 -1.1346655683509 -1.186E-04 4.639E-08 4.107E-03 1.546E-03 1.979E-02
ETOT 4 -1.1346757443714 -1.018E-05 2.520E-08 1.966E-05 1.383E-03 1.841E-02
ETOT 5 -1.1346757481110 -3.740E-09 2.205E-10 1.028E-05 1.551E-04 1.825E-02
ETOT 6 -1.1346757774231 -2.931E-08 6.889E-11 1.586E-07 5.311E-05 1.831E-02
ETOT 7 -1.1346757778260 -4.029E-10 8.522E-13 4.737E-09 7.252E-06 1.831E-02
ETOT 8 -1.1346757778304 -4.312E-12 1.019E-14 5.479E-11 1.085E-06 1.832E-02
ETOT 9 -1.1346757778304 -1.399E-14 7.856E-18 1.693E-12 1.519E-08 1.832E-02
ETOT 10 -1.1346757778304 -4.219E-15 1.496E-18 1.433E-14 8.689E-09 1.832E-02
ETOT 11 -1.1346757778304 4.663E-15 2.980E-20 3.291E-16 1.527E-09 1.832E-02
ETOT 12 -1.1346757778304 -1.998E-15 2.595E-24 1.590E-18 1.138E-11 1.832E-02
ETOT 13 -1.1346757778304 -1.243E-14 1.605E-25 2.260E-20 2.832E-12 1.832E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 2.832E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.15220494E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.36109857E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.36109857E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -1.243E-14, res2: 2.260E-20, residm: 1.605E-25, diffor: 2.832E-12, }
etotal : -1.13467578E+00
entropy : 0.00000000E+00
fermie : -3.69056066E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.15220494E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.36109857E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.36109857E-04, ]
pressure_GPa: -1.4587E+01
xred :
- [ -9.2139E-02, 5.7635E-19, -4.6424E-18, H]
- [ 9.2139E-02, -5.7635E-19, 4.6424E-18, H]
cartesian_forces: # hartree/bohr
- [ 1.83157417E-02, -5.52946998E-18, 6.95247093E-18, ]
- [ -1.83157417E-02, 5.52946998E-18, -6.95247093E-18, ]
force_length_stats: {min: 1.83157417E-02, max: 1.83157417E-02, mean: 1.83157417E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.22531897
2 2.00000 1.22531897
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.29246522818358E-01 3.45812076532347E-18 -2.78546230295657E-17
8.29246522818358E-01 -3.45812076532347E-18 2.78546230295657E-17
Reduced coordinates (xred)
-9.21385025353731E-02 5.76353460887245E-19 -4.64243717159428E-18
9.21385025353731E-02 -5.76353460887245E-19 4.64243717159428E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83157E-02 1.05746E-02 (free atoms)
1.83157416573924E-02 -5.52946998181487E-18 6.95247092776017E-18
-1.83157416573924E-02 5.52946998181489E-18 -6.95247092776017E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.64841674916532E-01 3.31768198908892E-17 -4.17148255665610E-17
1.64841674916532E-01 -3.31768198908894E-17 4.17148255665610E-17
Total energy (etotal) [Ha]= -1.13467577783038E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.36507E-02
Relative =-3.01031E-02
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1351645569013 -1.135E+00 4.958E-12 4.396E-03 6.575E-03 1.174E-02
ETOT 2 -1.1351715858864 -7.029E-06 6.152E-14 1.461E-03 4.332E-04 1.131E-02
ETOT 3 -1.1351743801122 -2.794E-06 8.695E-09 2.496E-05 4.992E-04 1.081E-02
ETOT 4 -1.1351744020345 -2.192E-08 2.084E-11 4.953E-08 9.752E-05 1.091E-02
ETOT 5 -1.1351744020342 2.629E-13 7.165E-15 2.467E-08 2.083E-07 1.091E-02
ETOT 6 -1.1351744020387 -4.499E-12 1.017E-14 6.254E-11 5.396E-07 1.091E-02
ETOT 7 -1.1351744020389 -1.998E-13 3.474E-16 2.702E-12 1.482E-07 1.091E-02
ETOT 8 -1.1351744020389 -1.776E-15 7.032E-20 7.236E-15 2.239E-09 1.091E-02
ETOT 9 -1.1351744020389 -3.997E-15 4.547E-20 1.364E-15 1.841E-09 1.091E-02
ETOT 10 -1.1351744020389 2.576E-14 5.519E-22 1.898E-18 1.593E-10 1.091E-02
ETOT 11 -1.1351744020389 -2.309E-14 2.977E-24 5.684E-19 8.518E-12 1.091E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 8.518E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.71008697E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.39685677E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.39685677E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -2.309E-14, res2: 5.684E-19, residm: 2.977E-24, diffor: 8.518E-12, }
etotal : -1.13517440E+00
entropy : 0.00000000E+00
fermie : -3.71641006E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.71008697E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.39685677E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.39685677E-04, ]
pressure_GPa: -1.4224E+01
xred :
- [ -9.0254E-02, -2.7704E-19, -3.5694E-18, H]
- [ 9.0254E-02, 2.7704E-19, 3.5694E-18, H]
cartesian_forces: # hartree/bohr
- [ 1.09058998E-02, 1.70887595E-17, -5.79002661E-18, ]
- [ -1.09058998E-02, -1.70887595E-17, 5.79002661E-18, ]
force_length_stats: {min: 1.09058998E-02, max: 1.09058998E-02, mean: 1.09058998E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.24974623
2 2.00000 1.24974623
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.12285860026360E-01 -1.66225478562694E-18 -2.14165263811936E-17
8.12285860026360E-01 1.66225478562694E-18 2.14165263811936E-17
Reduced coordinates (xred)
-9.02539844473734E-02 -2.77042464271156E-19 -3.56942106353226E-18
9.02539844473734E-02 2.77042464271156E-19 3.56942106353226E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.09059E-02 6.29652E-03 (free atoms)
1.09058997830090E-02 1.70887594582176E-17 -5.79002660685730E-18
-1.09058997830090E-02 -1.70887594582176E-17 5.79002660685730E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.81530980470814E-02 -1.02532556749306E-16 3.47401596411438E-17
9.81530980470814E-02 1.02532556749306E-16 -3.47401596411438E-17
Total energy (etotal) [Ha]= -1.13517440203891E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.98624E-04
Relative =-4.39345E-04
--- Iteration: (4/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1353847401993 -1.135E+00 2.376E-10 9.493E-03 1.182E-02 9.159E-04
ETOT 2 -1.1353997305903 -1.499E-05 1.093E-13 3.179E-03 6.051E-04 1.521E-03
ETOT 3 -1.1354057259426 -5.995E-06 1.752E-08 5.501E-05 7.025E-04 2.224E-03
ETOT 4 -1.1354057770354 -5.109E-08 5.451E-11 1.394E-07 1.505E-04 2.073E-03
ETOT 5 -1.1354057770507 -1.535E-11 8.391E-14 6.052E-08 1.615E-06 2.075E-03
ETOT 6 -1.1354057770585 -7.800E-12 1.714E-14 2.452E-10 4.786E-07 2.074E-03
ETOT 7 -1.1354057770587 -1.961E-13 6.414E-16 9.281E-12 1.673E-07 2.074E-03
ETOT 8 -1.1354057770587 1.354E-14 2.122E-19 5.971E-14 5.191E-09 2.074E-03
ETOT 9 -1.1354057770587 6.661E-16 1.223E-19 3.846E-15 2.866E-09 2.074E-03
ETOT 10 -1.1354057770587 -1.066E-14 6.254E-22 4.261E-18 1.904E-10 2.074E-03
ETOT 11 -1.1354057770587 -9.548E-15 1.572E-23 2.226E-18 3.207E-11 2.074E-03
At SCF step 11, forces are converged :
for the second time, max diff in force= 3.207E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00696751E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.45770960E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.45770960E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -9.548E-15, res2: 2.226E-18, residm: 1.572E-23, diffor: 3.207E-11, }
etotal : -1.13540578E+00
entropy : 0.00000000E+00
fermie : -3.75580512E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00696751E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.45770960E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.45770960E-04, ]
pressure_GPa: -1.3654E+01
xred :
- [ -8.7480E-02, 6.8633E-18, -6.0809E-18, H]
- [ 8.7480E-02, -6.8633E-18, 6.0809E-18, H]
cartesian_forces: # hartree/bohr
- [ -2.07395978E-03, -1.31523184E-17, -3.78318349E-18, ]
- [ 2.07395978E-03, 1.31523184E-17, 3.78318349E-18, ]
force_length_stats: {min: 2.07395978E-03, max: 2.07395978E-03, mean: 2.07395978E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26843470
2 2.00000 1.26843470
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.87322940196397E-01 4.11800692110977E-17 -3.64854506248546E-17
7.87322940196397E-01 -4.11800692110977E-17 3.64854506248546E-17
Reduced coordinates (xred)
-8.74803266884886E-02 6.86334486851629E-18 -6.08090843747576E-18
8.74803266884886E-02 -6.86334486851629E-18 6.08090843747576E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.07396E-03 1.19740E-03 (free atoms)
-2.07395977791711E-03 -1.31523183897415E-17 -3.78318348958347E-18
2.07395977791711E-03 1.31523183897415E-17 3.78318348958347E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.86656380012540E-02 7.89139103384490E-17 2.26991009375008E-17
-1.86656380012540E-02 -7.89139103384489E-17 -2.26991009375008E-17
Total energy (etotal) [Ha]= -1.13540577705871E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.31375E-04
Relative =-2.03803E-04
--- Iteration: (5/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354130852903 -1.135E+00 2.652E-12 1.427E-04 2.156E-03 8.204E-05
ETOT 2 -1.1354132297626 -1.445E-07 1.598E-15 5.428E-05 5.453E-05 1.366E-04
ETOT 3 -1.1354132862304 -5.647E-08 2.525E-10 1.464E-06 6.474E-05 2.013E-04
ETOT 4 -1.1354132880603 -1.830E-09 2.481E-12 2.129E-09 2.206E-05 1.792E-04
ETOT 5 -1.1354132880604 -6.439E-14 3.269E-17 1.162E-09 1.521E-07 1.791E-04
ETOT 6 -1.1354132880605 -1.181E-13 1.328E-17 7.400E-12 5.243E-08 1.790E-04
ETOT 7 -1.1354132880605 -3.597E-14 3.815E-17 1.810E-13 5.359E-08 1.790E-04
ETOT 8 -1.1354132880605 4.885E-15 7.996E-21 4.882E-16 1.591E-09 1.790E-04
ETOT 9 -1.1354132880605 5.329E-15 9.737E-24 5.476E-17 1.505E-11 1.790E-04
ETOT 10 -1.1354132880605 6.661E-15 1.415E-23 2.472E-19 3.434E-11 1.790E-04
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.434E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12367311E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44730951E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44730951E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 6.661E-15, res2: 2.472E-19, residm: 1.415E-23, diffor: 3.434E-11, }
etotal : -1.13541329E+00
entropy : 0.00000000E+00
fermie : -3.74940196E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12367311E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44730951E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44730951E-04, ]
pressure_GPa: -1.3748E+01
xred :
- [ -8.7924E-02, 4.3357E-18, -6.3636E-18, H]
- [ 8.7924E-02, -4.3357E-18, 6.3636E-18, H]
cartesian_forces: # hartree/bohr
- [ 1.78985005E-04, -5.71955574E-18, 1.19801388E-17, ]
- [ -1.78985005E-04, 5.71955574E-18, -1.19801388E-17, ]
force_length_stats: {min: 1.78985005E-04, max: 1.78985005E-04, mean: 1.78985005E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26544816
2 2.00000 1.26544816
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.91311588257164E-01 2.60142869975375E-17 -3.81815367352362E-17
7.91311588257164E-01 -2.60142869975375E-17 3.81815367352362E-17
Reduced coordinates (xred)
-8.79235098063515E-02 4.33571449958958E-18 -6.36358945587270E-18
8.79235098063515E-02 -4.33571449958958E-18 6.36358945587270E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.78985E-04 1.03337E-04 (free atoms)
1.78985004644364E-04 -5.71955573835236E-18 1.19801388389193E-17
-1.78985004644364E-04 5.71955573835236E-18 -1.19801388389193E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.61086504179928E-03 3.43173344301142E-17 -7.18808330335155E-17
1.61086504179928E-03 -3.43173344301142E-17 7.18808330335155E-17
Total energy (etotal) [Ha]= -1.13541328806053E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.51100E-06
Relative =-6.61524E-06
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 1.7899E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.146E-24; max= 14.146E-24
reduced coordinates (array xred) for 2 atoms
-0.087923509806 0.000000000000 -0.000000000000
0.087923509806 -0.000000000000 0.000000000000
rms dE/dt= 9.3003E-04; max dE/dt= 1.6109E-03; dE/dt below (all hartree)
1 -0.001610865042 -0.000000000000 -0.000000000000
2 0.001610865042 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.41874405739885 0.00000000000000 -0.00000000000000
2 0.41874405739885 -0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00017898500464 -0.00000000000000 0.00000000000000
2 -0.00017898500464 0.00000000000000 -0.00000000000000
frms,max,avg= 1.0333704E-04 1.7898500E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00920377821928 -0.00000000000000 0.00000000000000
2 -0.00920377821928 0.00000000000000 -0.00000000000000
frms,max,avg= 5.3138038E-03 9.2037782E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS11_EIG
Fermi (or HOMO) energy (hartree) = -0.37494 Average Vxc (hartree)= -0.16397
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37494
Fermi (or HOMO) energy (eV) = -10.20264 Average Vxc (eV)= -4.46180
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.20264
--- !EnergyTerms
iteration_state : {dtset: 11, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.01867350183718E-01
hartree : 4.11366876671431E-01
xc : -5.64240513284106E-01
Ewald energy : -1.46554436918677E-01
psp_core : 5.18358393225783E-04
local_psp : -1.53837092310612E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13541328806053E+00
total_energy_eV : -3.08961668211599E+01
band_energy : -7.49880392663929E-01
...
rms coord change= 1.2273E-02 atom, delta coord (reduced):
1 -0.021256843140 0.000000000000 -0.000000000000
2 0.021256843140 -0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12367311E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44730951E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44730951E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3748E+01 GPa]
- sigma(1 1)= 3.30595988E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89686363E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89686363E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.0985721459544 -1.099E+00 1.200E-08 8.967E-01 2.163E-01 2.163E-01
ETOT 2 -1.1002459568346 -1.674E-03 5.623E-11 2.933E-01 5.335E-03 2.216E-01
ETOT 3 -1.1010223955571 -7.764E-04 1.491E-06 7.131E-04 8.049E-03 2.297E-01
ETOT 4 -1.1010240136764 -1.618E-06 1.582E-08 3.915E-04 7.010E-04 2.290E-01
ETOT 5 -1.1010250311982 -1.018E-06 1.322E-09 5.128E-06 2.590E-04 2.292E-01
ETOT 6 -1.1010250417578 -1.056E-08 1.398E-11 3.335E-08 3.205E-05 2.292E-01
ETOT 7 -1.1010250417737 -1.589E-11 5.832E-14 9.490E-10 1.204E-06 2.292E-01
ETOT 8 -1.1010250417746 -9.308E-13 1.853E-15 3.283E-11 2.694E-07 2.292E-01
ETOT 9 -1.1010250417747 -9.326E-15 5.580E-17 2.483E-13 5.146E-08 2.292E-01
ETOT 10 -1.1010250417747 0.000E+00 1.248E-18 3.265E-15 6.482E-09 2.292E-01
ETOT 11 -1.1010250417747 3.997E-15 2.428E-23 2.766E-17 1.507E-11 2.292E-01
ETOT 12 -1.1010250417747 0.000E+00 9.115E-24 1.079E-17 6.225E-12 2.292E-01
At SCF step 12, forces are converged :
for the second time, max diff in force= 6.225E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.82211950E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.26684490E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.26684490E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 0.000E+00, res2: 1.079E-17, residm: 9.115E-24, diffor: 6.225E-12, }
etotal : -1.10102504E+00
entropy : 0.00000000E+00
fermie : -4.10230373E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.82211950E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.26684490E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.26684490E-04, ]
pressure_GPa: -7.5627E+00
xred :
- [ -6.6667E-02, 0.0000E+00, 0.0000E+00, H]
- [ 6.6667E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.29246523E-01, 8.13416992E-18, 1.87356818E-18, ]
- [ 2.29246523E-01, -8.13416992E-18, -1.87356818E-18, ]
force_length_stats: {min: 2.29246523E-01, max: 2.29246523E-01, mean: 2.29246523E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.47371521
2 2.00000 1.47371521
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-6.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
6.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-6.66666666666667E-02 0.00000000000000E+00 0.00000000000000E+00
6.66666666666667E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.29247E-01 1.32356E-01 (free atoms)
-2.29246522813416E-01 8.13416991849054E-18 1.87356817584513E-18
2.29246522813416E-01 -8.13416991849054E-18 -1.87356817584513E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.06321870532074E+00 -4.88050195109432E-17 -1.12414090550708E-17
-2.06321870532074E+00 4.88050195109432E-17 1.12414090550708E-17
Total energy (etotal) [Ha]= -1.10102504177465E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1342498274879 -1.134E+00 1.537E-08 7.933E-01 2.458E-01 1.656E-02
ETOT 2 -1.1345470022137 -2.972E-04 4.944E-13 3.376E-01 1.683E-03 1.825E-02
ETOT 3 -1.1346655683511 -1.186E-04 4.639E-08 4.107E-03 1.546E-03 1.979E-02
ETOT 4 -1.1346757443716 -1.018E-05 2.520E-08 1.966E-05 1.383E-03 1.841E-02
ETOT 5 -1.1346757481111 -3.740E-09 2.205E-10 1.028E-05 1.551E-04 1.825E-02
ETOT 6 -1.1346757774233 -2.931E-08 6.889E-11 1.586E-07 5.311E-05 1.831E-02
ETOT 7 -1.1346757778262 -4.029E-10 8.522E-13 4.737E-09 7.252E-06 1.831E-02
ETOT 8 -1.1346757778305 -4.325E-12 1.019E-14 5.479E-11 1.085E-06 1.832E-02
ETOT 9 -1.1346757778305 -3.331E-15 7.856E-18 1.693E-12 1.519E-08 1.832E-02
ETOT 10 -1.1346757778305 2.665E-15 1.496E-18 1.433E-14 8.689E-09 1.832E-02
ETOT 11 -1.1346757778305 -4.441E-16 2.980E-20 3.291E-16 1.527E-09 1.832E-02
ETOT 12 -1.1346757778305 1.110E-14 2.595E-24 1.590E-18 1.139E-11 1.832E-02
ETOT 13 -1.1346757778305 -7.105E-15 1.605E-25 2.260E-20 2.832E-12 1.832E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 2.832E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.15220494E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.36109857E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.36109857E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -7.105E-15, res2: 2.260E-20, residm: 1.605E-25, diffor: 2.832E-12, }
etotal : -1.13467578E+00
entropy : 0.00000000E+00
fermie : -3.69056066E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.15220494E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.36109857E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.36109857E-04, ]
pressure_GPa: -1.4587E+01
xred :
- [ -9.2139E-02, 1.3557E-18, 3.1226E-19, H]
- [ 9.2139E-02, -1.3557E-18, -3.1226E-19, H]
cartesian_forces: # hartree/bohr
- [ 1.83157417E-02, -6.69979198E-18, 9.47135986E-18, ]
- [ -1.83157417E-02, 6.69979198E-18, -9.47135986E-18, ]
force_length_stats: {min: 1.83157417E-02, max: 1.83157417E-02, mean: 1.83157417E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.22531897
2 2.00000 1.22531897
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.29246522813416E-01 8.13416991849054E-18 1.87356817584513E-18
8.29246522813416E-01 -8.13416991849054E-18 -1.87356817584513E-18
Reduced coordinates (xred)
-9.21385025348240E-02 1.35569498641509E-18 3.12261362640855E-19
9.21385025348240E-02 -1.35569498641509E-18 -3.12261362640855E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83157E-02 1.05746E-02 (free atoms)
1.83157416553845E-02 -6.69979198038977E-18 9.47135985855988E-18
-1.83157416553845E-02 6.69979198038977E-18 -9.47135985855988E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.64841674898461E-01 4.01987518823386E-17 -5.68281591513593E-17
1.64841674898461E-01 -4.01987518823386E-17 5.68281591513593E-17
Total energy (etotal) [Ha]= -1.13467577783054E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.36507E-02
Relative =-3.01031E-02
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1353545627244 -1.135E+00 2.492E-11 2.492E-02 1.780E-02 5.159E-04
ETOT 2 -1.1353940894587 -3.953E-05 2.943E-13 8.333E-03 9.761E-04 4.602E-04
ETOT 3 -1.1354099500276 -1.586E-05 4.592E-08 1.406E-04 1.139E-03 1.600E-03
ETOT 4 -1.1354100823491 -1.323E-07 1.506E-10 4.471E-07 2.469E-04 1.353E-03
ETOT 5 -1.1354100825556 -2.064E-10 5.418E-13 1.675E-07 4.558E-06 1.357E-03
ETOT 6 -1.1354100825713 -1.570E-11 7.447E-14 6.860E-10 1.473E-07 1.358E-03
ETOT 7 -1.1354100825720 -6.819E-13 1.970E-15 1.990E-11 2.832E-07 1.357E-03
ETOT 8 -1.1354100825720 -7.550E-15 6.543E-19 1.193E-13 4.275E-09 1.357E-03
ETOT 9 -1.1354100825720 5.995E-15 2.206E-19 1.016E-14 4.573E-09 1.357E-03
ETOT 10 -1.1354100825720 -8.882E-16 1.782E-21 1.361E-17 3.953E-10 1.357E-03
ETOT 11 -1.1354100825720 1.998E-15 2.278E-23 7.870E-18 4.338E-11 1.357E-03
At SCF step 11, forces are converged :
for the second time, max diff in force= 4.338E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.04387845E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.45440841E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.45440841E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 1.998E-15, res2: 7.870E-18, residm: 2.278E-23, diffor: 4.338E-11, }
etotal : -1.13541008E+00
entropy : 0.00000000E+00
fermie : -3.75378556E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.04387845E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.45440841E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.45440841E-04, ]
pressure_GPa: -1.3683E+01
xred :
- [ -8.7620E-02, 9.6500E-20, 1.5323E-18, H]
- [ 8.7620E-02, -9.6500E-20, -1.5323E-18, H]
cartesian_forces: # hartree/bohr
- [ -1.35725177E-03, 1.49423097E-17, 2.51987133E-18, ]
- [ 1.35725177E-03, -1.49423097E-17, -2.51987133E-18, ]
force_length_stats: {min: 1.35725177E-03, max: 1.35725177E-03, mean: 1.35725177E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26749484
2 2.00000 1.26749484
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.88578182649694E-01 5.79002153071209E-19 9.19392638590927E-18
7.88578182649694E-01 -5.79002153071209E-19 -9.19392638590927E-18
Reduced coordinates (xred)
-8.76197980721882E-02 9.65003588452015E-20 1.53232106431821E-18
8.76197980721882E-02 -9.65003588452015E-20 -1.53232106431821E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35725E-03 7.83610E-04 (free atoms)
-1.35725177060456E-03 1.49423097430223E-17 2.51987132977602E-18
1.35725177060456E-03 -1.49423097430223E-17 -2.51987132977601E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.22152659354410E-02 -8.96538584581338E-17 -1.51192279786561E-17
-1.22152659354410E-02 8.96538584581338E-17 1.51192279786561E-17
Total energy (etotal) [Ha]= -1.13541008257195E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.34305E-04
Relative =-6.46940E-04
--- Iteration: (4/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354132709885 -1.135E+00 9.757E-13 5.239E-05 1.301E-03 5.661E-05
ETOT 2 -1.1354133241662 -5.318E-08 5.871E-16 1.992E-05 3.311E-05 2.350E-05
ETOT 3 -1.1354133449554 -2.079E-08 9.267E-11 5.378E-07 3.934E-05 1.584E-05
ETOT 4 -1.1354133456258 -6.704E-10 9.031E-13 7.792E-10 1.336E-05 2.484E-06
ETOT 5 -1.1354133456259 -5.107E-14 1.198E-17 4.216E-10 8.774E-08 2.397E-06
ETOT 6 -1.1354133456259 -2.398E-14 2.174E-16 2.668E-12 3.159E-08 2.365E-06
ETOT 7 -1.1354133456259 -5.329E-15 1.312E-17 6.153E-14 3.096E-08 2.334E-06
ETOT 8 -1.1354133456259 -9.326E-15 6.077E-21 7.830E-16 1.635E-09 2.332E-06
ETOT 9 -1.1354133456259 1.021E-14 7.884E-21 3.899E-17 5.802E-10 2.333E-06
ETOT 10 -1.1354133456259 -5.995E-15 8.747E-23 1.182E-19 7.282E-11 2.333E-06
At SCF step 10, forces are converged :
for the second time, max diff in force= 7.282E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11444962E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44812741E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44812741E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -5.995E-15, res2: 1.182E-19, residm: 8.747E-23, diffor: 7.282E-11, }
etotal : -1.13541335E+00
entropy : 0.00000000E+00
fermie : -3.74990991E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.11444962E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44812741E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44812741E-04, ]
pressure_GPa: -1.3740E+01
xred :
- [ -8.7888E-02, 2.4343E-18, 1.9614E-18, H]
- [ 8.7888E-02, -2.4343E-18, -1.9614E-18, H]
cartesian_forces: # hartree/bohr
- [ 2.33296541E-06, 5.85908977E-18, 2.35586097E-18, ]
- [ -2.33296541E-06, -5.85908977E-18, -2.35586097E-18, ]
force_length_stats: {min: 2.33296541E-06, max: 2.33296541E-06, mean: 2.33296541E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26568579
2 2.00000 1.26568579
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.90994235484316E-01 1.46056316158286E-17 1.17682287672189E-17
7.90994235484316E-01 -1.46056316158286E-17 -1.17682287672189E-17
Reduced coordinates (xred)
-8.78882483871463E-02 2.43427193597144E-18 1.96137146120315E-18
8.78882483871463E-02 -2.43427193597144E-18 -1.96137146120315E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.33297E-06 1.34694E-06 (free atoms)
2.33296540929355E-06 5.85908976847884E-18 2.35586097364605E-18
-2.33296540929355E-06 -5.85908976847882E-18 -2.35586097364606E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.09966886836419E-05 -3.51545386108730E-17 -1.41351658418763E-17
2.09966886836419E-05 3.51545386108729E-17 1.41351658418763E-17
Total energy (etotal) [Ha]= -1.13541334562589E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.26305E-06
Relative =-2.87389E-06
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 2.3330E-06 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 87.472E-24; max= 87.472E-24
reduced coordinates (array xred) for 2 atoms
-0.087888248387 0.000000000000 0.000000000000
0.087888248387 -0.000000000000 -0.000000000000
rms dE/dt= 1.2122E-05; max dE/dt= 2.0997E-05; dE/dt below (all hartree)
1 -0.000020996689 -0.000000000000 0.000000000000
2 0.000020996689 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.41857612154437 0.00000000000000 0.00000000000000
2 0.41857612154437 -0.00000000000000 -0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000233296541 0.00000000000000 0.00000000000000
2 -0.00000233296541 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.3469382E-06 2.3329654E-06 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00011996589470 0.00000000000000 0.00000000000000
2 -0.00011996589470 -0.00000000000000 -0.00000000000000
frms,max,avg= 6.9262342E-05 1.1996589E-04 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS12_EIG
Fermi (or HOMO) energy (hartree) = -0.37499 Average Vxc (hartree)= -0.16395
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37499
Fermi (or HOMO) energy (eV) = -10.20402 Average Vxc (eV)= -4.46128
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.20402
--- !EnergyTerms
iteration_state : {dtset: 12, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.02146704274436E-01
hartree : 4.11547191605017E-01
xc : -5.64328643232183E-01
Ewald energy : -1.46300362798713E-01
psp_core : 5.18358393225783E-04
local_psp : -1.53899659386767E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13541334562589E+00
total_energy_eV : -3.08961683875930E+01
band_energy : -7.49981981731006E-01
...
rms coord change= 1.2252E-02 atom, delta coord (reduced):
1 -0.021221581720 0.000000000000 0.000000000000
2 0.021221581720 -0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11444962E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44812741E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44812741E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3740E+01 GPa]
- sigma(1 1)= 3.27882342E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89710426E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89710426E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS12_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1288721732899 -1.129E+00 2.371E-09 2.222E-01 6.482E-02 6.482E-02
ETOT 2 -1.1293230984776 -4.509E-04 1.892E-12 6.925E-02 3.624E-03 6.844E-02
ETOT 3 -1.1295142254364 -1.911E-04 3.328E-07 1.824E-04 4.667E-03 7.311E-02
ETOT 4 -1.1295145829759 -3.575E-07 2.806E-09 2.769E-05 2.773E-04 7.283E-02
ETOT 5 -1.1295146535743 -7.060E-08 7.976E-11 1.820E-06 6.963E-05 7.290E-02
ETOT 6 -1.1295146567430 -3.169E-09 5.121E-12 6.527E-09 2.076E-05 7.292E-02
ETOT 7 -1.1295146567509 -7.870E-12 2.402E-14 1.910E-10 8.243E-07 7.292E-02
ETOT 8 -1.1295146567510 -1.028E-13 2.360E-18 5.197E-11 1.223E-08 7.292E-02
ETOT 9 -1.1295146567511 -4.596E-14 9.609E-17 7.629E-14 8.007E-08 7.292E-02
ETOT 10 -1.1295146567511 -4.219E-15 2.171E-19 1.777E-14 1.749E-09 7.292E-02
ETOT 11 -1.1295146567511 3.109E-15 2.819E-21 3.529E-16 2.527E-10 7.292E-02
ETOT 12 -1.1295146567511 -2.220E-16 6.500E-23 6.045E-18 4.855E-12 7.292E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 4.855E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.01579824E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.75450936E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.75450936E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -2.220E-16, res2: 6.045E-18, residm: 6.500E-23, diffor: 4.855E-12, }
etotal : -1.12951466E+00
entropy : 0.00000000E+00
fermie : -3.90637807E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.01579824E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.75450936E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.75450936E-04, ]
pressure_GPa: -1.1271E+01
xred :
- [ -7.7778E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.7778E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -7.29229474E-02, -8.86507417E-19, -1.54327346E-17, ]
- [ 7.29229474E-02, 8.86507417E-19, 1.54327346E-17, ]
force_length_stats: {min: 7.29229474E-02, max: 7.29229474E-02, mean: 7.29229474E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.37103772
2 2.00000 1.37103772
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-7.77777777777778E-02 0.00000000000000E+00 0.00000000000000E+00
7.77777777777778E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.29229E-02 4.21021E-02 (free atoms)
-7.29229474097760E-02 -8.86507417376275E-19 -1.54327345763928E-17
7.29229474097760E-02 8.86507417376275E-19 1.54327345763928E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.56306526687984E-01 5.31904450425765E-18 9.25964074583568E-17
-6.56306526687984E-01 -5.31904450425765E-18 -9.25964074583568E-17
Total energy (etotal) [Ha]= -1.12951465675107E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1351703158137 -1.135E+00 3.191E-11 4.797E-02 6.085E-02 1.207E-02
ETOT 2 -1.1352073749147 -3.706E-05 3.844E-13 1.907E-02 7.807E-04 1.129E-02
ETOT 3 -1.1352217347660 -1.436E-05 4.239E-09 4.409E-04 8.995E-04 1.039E-02
ETOT 4 -1.1352224475249 -7.128E-07 1.425E-09 7.518E-07 4.130E-04 1.081E-02
ETOT 5 -1.1352224477094 -1.845E-10 4.103E-12 2.244E-07 2.190E-05 1.083E-02
ETOT 6 -1.1352224482238 -5.145E-10 1.276E-12 4.697E-09 6.239E-06 1.082E-02
ETOT 7 -1.1352224482335 -9.702E-12 2.240E-14 2.521E-10 1.096E-06 1.082E-02
ETOT 8 -1.1352224482336 -4.885E-14 3.079E-18 9.648E-12 9.930E-08 1.082E-02
ETOT 9 -1.1352224482336 3.553E-15 2.908E-18 2.391E-13 1.829E-08 1.082E-02
ETOT 10 -1.1352224482336 3.997E-15 5.072E-20 2.366E-15 2.488E-10 1.082E-02
ETOT 11 -1.1352224482336 -8.438E-15 2.681E-21 2.271E-16 3.710E-10 1.082E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 3.710E-10 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.71255492E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.49745878E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.49745878E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -8.438E-15, res2: 2.271E-16, residm: 2.681E-21, diffor: 3.710E-10, }
etotal : -1.13522245E+00
entropy : 0.00000000E+00
fermie : -3.77926691E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.71255492E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.49745878E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.49745878E-04, ]
pressure_GPa: -1.3304E+01
xred :
- [ -8.5880E-02, -1.4775E-19, -2.5721E-18, H]
- [ 8.5880E-02, 1.4775E-19, 2.5721E-18, H]
cartesian_forces: # hartree/bohr
- [ -1.08209319E-02, -4.97650836E-18, 1.53698937E-18, ]
- [ 1.08209319E-02, 4.97650836E-18, -1.53698937E-18, ]
force_length_stats: {min: 1.08209319E-02, max: 1.08209319E-02, mean: 1.08209319E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.27448038
2 2.00000 1.27448038
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.72922947409776E-01 -8.86507417376275E-19 -1.54327345763928E-17
7.72922947409776E-01 8.86507417376275E-19 1.54327345763928E-17
Reduced coordinates (xred)
-8.58803274899751E-02 -1.47751236229379E-19 -2.57212242939880E-18
8.58803274899751E-02 1.47751236229379E-19 2.57212242939880E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.08209E-02 6.24747E-03 (free atoms)
-1.08209319331637E-02 -4.97650835961280E-18 1.53698936786480E-18
1.08209319331637E-02 4.97650835961280E-18 -1.53698936786480E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.73883873984737E-02 2.98590501576768E-17 -9.22193620718878E-18
-9.73883873984737E-02 -2.98590501576768E-17 9.22193620718878E-18
Total energy (etotal) [Ha]= -1.13522244823359E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.70779E-03
Relative =-5.04058E-03
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1353951290745 -1.135E+00 3.402E-11 1.437E-03 7.476E-03 3.345E-03
ETOT 2 -1.1353965321169 -1.403E-06 1.503E-14 5.503E-04 1.667E-04 3.178E-03
ETOT 3 -1.1353970800227 -5.479E-07 2.534E-09 1.462E-05 1.972E-04 2.981E-03
ETOT 4 -1.1353970990896 -1.907E-08 2.495E-11 2.217E-08 7.038E-05 3.051E-03
ETOT 5 -1.1353970990905 -9.199E-13 3.064E-16 1.225E-08 5.597E-07 3.052E-03
ETOT 6 -1.1353970990918 -1.242E-12 1.319E-16 7.286E-11 2.166E-07 3.052E-03
ETOT 7 -1.1353970990920 -2.296E-13 2.703E-16 2.094E-12 1.624E-07 3.052E-03
ETOT 8 -1.1353970990920 1.488E-14 7.877E-20 5.829E-15 4.538E-09 3.052E-03
ETOT 9 -1.1353970990920 -4.219E-15 5.192E-22 5.375E-16 3.472E-10 3.052E-03
ETOT 10 -1.1353970990920 2.665E-15 1.718E-23 2.537E-18 5.040E-11 3.052E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 5.040E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.56898943E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.46220481E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.46220481E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 2.665E-15, res2: 2.537E-18, residm: 1.718E-23, diffor: 5.040E-11, }
etotal : -1.13539710E+00
entropy : 0.00000000E+00
fermie : -3.75853640E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.56898943E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.46220481E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.46220481E-04, ]
pressure_GPa: -1.3613E+01
xred :
- [ -8.7292E-02, -1.1217E-18, -2.2713E-18, H]
- [ 8.7292E-02, 1.1217E-18, 2.2713E-18, H]
cartesian_forces: # hartree/bohr
- [ -3.05227604E-03, 9.88836582E-18, 3.87500238E-18, ]
- [ 3.05227604E-03, -9.88836582E-18, -3.87500238E-18, ]
force_length_stats: {min: 3.05227604E-03, max: 3.05227604E-03, mean: 3.05227604E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26970271
2 2.00000 1.26970271
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.85629366746263E-01 -6.73014477128831E-18 -1.36279333315057E-17
7.85629366746263E-01 6.73014477128831E-18 1.36279333315057E-17
Reduced coordinates (xred)
-8.72921518606959E-02 -1.12169079521472E-18 -2.27132222191761E-18
8.72921518606959E-02 1.12169079521472E-18 2.27132222191761E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.05228E-03 1.76223E-03 (free atoms)
-3.05227604230702E-03 9.88836582100718E-18 3.87500237588630E-18
3.05227604230702E-03 -9.88836582100718E-18 -3.87500237588630E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.74704843807632E-02 -5.93301949260431E-17 -2.32500142553178E-17
-2.74704843807632E-02 5.93301949260431E-17 2.32500142553178E-17
Total energy (etotal) [Ha]= -1.13539709909200E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.74651E-04
Relative =-1.53835E-04
--- Iteration: (4/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354129538782 -1.135E+00 4.202E-12 2.233E-04 2.726E-03 3.262E-04
ETOT 2 -1.1354131790490 -2.252E-07 2.480E-15 8.501E-05 6.793E-05 2.583E-04
ETOT 3 -1.1354132670497 -8.800E-08 3.951E-10 2.289E-06 8.061E-05 1.777E-04
ETOT 4 -1.1354132699257 -2.876E-09 3.882E-12 3.348E-09 2.762E-05 2.053E-04
ETOT 5 -1.1354132699259 -1.510E-13 5.084E-17 1.845E-09 1.922E-07 2.055E-04
ETOT 6 -1.1354132699260 -1.559E-13 2.099E-17 1.201E-11 6.564E-08 2.056E-04
ETOT 7 -1.1354132699261 -2.531E-14 5.906E-17 3.172E-13 6.769E-08 2.056E-04
ETOT 8 -1.1354132699261 -2.931E-14 1.367E-20 7.847E-16 2.141E-09 2.056E-04
ETOT 9 -1.1354132699261 2.154E-14 1.846E-23 8.495E-17 2.879E-11 2.056E-04
ETOT 10 -1.1354132699261 -1.488E-14 2.039E-23 3.730E-19 4.428E-11 2.056E-04
At SCF step 10, forces are converged :
for the second time, max diff in force= 4.428E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10360783E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44908971E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44908971E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -1.488E-14, res2: 3.730E-19, residm: 2.039E-23, diffor: 4.428E-11, }
etotal : -1.13541327E+00
entropy : 0.00000000E+00
fermie : -3.75050656E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10360783E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44908971E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44908971E-04, ]
pressure_GPa: -1.3732E+01
xred :
- [ -8.7847E-02, 1.1171E-18, -1.3542E-18, H]
- [ 8.7847E-02, -1.1171E-18, 1.3542E-18, H]
cartesian_forces: # hartree/bohr
- [ -2.05621924E-04, 1.95694050E-17, 2.41302258E-17, ]
- [ 2.05621924E-04, -1.95694050E-17, -2.41302258E-17, ]
force_length_stats: {min: 2.05621924E-04, max: 2.05621924E-04, mean: 2.05621924E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26596475
2 2.00000 1.26596475
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.90621671704694E-01 6.70263148892316E-18 -8.12523462442216E-18
7.90621671704694E-01 -6.70263148892316E-18 8.12523462442217E-18
Reduced coordinates (xred)
-8.78468524116327E-02 1.11710524815386E-18 -1.35420577073703E-18
8.78468524116327E-02 -1.11710524815386E-18 1.35420577073703E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.05622E-04 1.18716E-04 (free atoms)
-2.05621924213983E-04 1.95694049523836E-17 2.41302258129956E-17
2.05621924213983E-04 -1.95694049523836E-17 -2.41302258129956E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.85059731792585E-03 -1.17416429714302E-16 -1.44781354877974E-16
-1.85059731792585E-03 1.17416429714302E-16 1.44781354877974E-16
Total energy (etotal) [Ha]= -1.13541326992607E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.61708E-05
Relative =-1.42423E-05
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 2.0562E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.386E-24; max= 20.386E-24
reduced coordinates (array xred) for 2 atoms
-0.087846852412 0.000000000000 -0.000000000000
0.087846852412 -0.000000000000 0.000000000000
rms dE/dt= 1.0684E-03; max dE/dt= 1.8506E-03; dE/dt below (all hartree)
1 0.001850597318 -0.000000000000 -0.000000000000
2 -0.001850597318 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.41837896928345 0.00000000000000 -0.00000000000000
2 0.41837896928345 -0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00020562192421 0.00000000000000 0.00000000000000
2 0.00020562192421 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.1871587E-04 2.0562192E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01057350358064 0.00000000000000 0.00000000000000
2 0.01057350358064 -0.00000000000000 -0.00000000000000
frms,max,avg= 6.1046151E-03 1.0573504E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS21_EIG
Fermi (or HOMO) energy (hartree) = -0.37505 Average Vxc (hartree)= -0.16393
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37505
Fermi (or HOMO) energy (eV) = -10.20565 Average Vxc (eV)= -4.46066
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.20565
--- !EnergyTerms
iteration_state : {dtset: 21, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.02474829781091E-01
hartree : 4.11758938339672E-01
xc : -5.64432137323615E-01
Ewald energy : -1.46001824811900E-01
psp_core : 5.18358393225783E-04
local_psp : -1.53973143430455E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13541326992607E+00
total_energy_eV : -3.08961663276962E+01
band_energy : -7.50101311506537E-01
...
rms coord change= 5.8134E-03 atom, delta coord (reduced):
1 -0.010069074634 0.000000000000 -0.000000000000
2 0.010069074634 -0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10360783E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44908971E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44908971E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3732E+01 GPa]
- sigma(1 1)= 3.24692580E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89738738E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89738738E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1288772818098 -1.129E+00 2.345E-09 2.203E-01 6.485E-02 6.485E-02
ETOT 2 -1.1293246486367 -4.474E-04 1.878E-12 6.868E-02 3.611E-03 6.846E-02
ETOT 3 -1.1295142298263 -1.896E-04 3.301E-07 1.809E-04 4.648E-03 7.311E-02
ETOT 4 -1.1295145841186 -3.543E-07 2.773E-09 2.727E-05 2.757E-04 7.283E-02
ETOT 5 -1.1295146536141 -6.950E-08 7.848E-11 1.801E-06 6.906E-05 7.290E-02
ETOT 6 -1.1295146567432 -3.129E-09 5.059E-12 6.420E-09 2.063E-05 7.292E-02
ETOT 7 -1.1295146567509 -7.764E-12 2.365E-14 1.884E-10 8.176E-07 7.292E-02
ETOT 8 -1.1295146567510 -5.373E-14 2.288E-18 5.219E-11 1.328E-08 7.292E-02
ETOT 9 -1.1295146567511 -8.527E-14 9.765E-17 7.527E-14 8.094E-08 7.292E-02
ETOT 10 -1.1295146567511 7.994E-15 2.146E-19 1.680E-14 1.750E-09 7.292E-02
ETOT 11 -1.1295146567511 7.994E-15 2.442E-21 3.769E-16 2.296E-10 7.292E-02
ETOT 12 -1.1295146567511 -2.331E-14 7.384E-23 6.199E-18 7.001E-12 7.292E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 7.001E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.01579824E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.75450936E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.75450936E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -2.331E-14, res2: 6.199E-18, residm: 7.384E-23, diffor: 7.001E-12, }
etotal : -1.12951466E+00
entropy : 0.00000000E+00
fermie : -3.90637807E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.01579824E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.75450936E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.75450936E-04, ]
pressure_GPa: -1.1271E+01
xred :
- [ -7.7778E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.7778E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -7.29229474E-02, 1.85264437E-18, 1.67683208E-17, ]
- [ 7.29229474E-02, -1.85264437E-18, -1.67683208E-17, ]
force_length_stats: {min: 7.29229474E-02, max: 7.29229474E-02, mean: 7.29229474E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.37103772
2 2.00000 1.37103772
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-7.77777777777778E-02 0.00000000000000E+00 0.00000000000000E+00
7.77777777777778E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.29229E-02 4.21021E-02 (free atoms)
-7.29229474099053E-02 1.85264437044900E-18 1.67683207525710E-17
7.29229474099053E-02 -1.85264437044905E-18 -1.67683207525710E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.56306526689148E-01 -1.11158662226940E-17 -1.00609924515426E-16
-6.56306526689148E-01 1.11158662226943E-17 1.00609924515426E-16
Total energy (etotal) [Ha]= -1.12951465675108E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1351703158137 -1.135E+00 3.191E-11 4.797E-02 6.085E-02 1.207E-02
ETOT 2 -1.1352073749148 -3.706E-05 3.844E-13 1.907E-02 7.807E-04 1.129E-02
ETOT 3 -1.1352217347660 -1.436E-05 4.239E-09 4.409E-04 8.995E-04 1.039E-02
ETOT 4 -1.1352224475249 -7.128E-07 1.425E-09 7.518E-07 4.130E-04 1.081E-02
ETOT 5 -1.1352224477094 -1.844E-10 4.103E-12 2.244E-07 2.190E-05 1.083E-02
ETOT 6 -1.1352224482238 -5.145E-10 1.276E-12 4.697E-09 6.239E-06 1.082E-02
ETOT 7 -1.1352224482335 -9.706E-12 2.240E-14 2.521E-10 1.096E-06 1.082E-02
ETOT 8 -1.1352224482336 -4.641E-14 3.079E-18 9.648E-12 9.930E-08 1.082E-02
ETOT 9 -1.1352224482336 2.220E-15 2.908E-18 2.391E-13 1.829E-08 1.082E-02
ETOT 10 -1.1352224482336 1.132E-14 5.072E-20 2.366E-15 2.488E-10 1.082E-02
ETOT 11 -1.1352224482336 -9.326E-15 2.681E-21 2.271E-16 3.710E-10 1.082E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 3.710E-10 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.71255492E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.49745878E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.49745878E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -9.326E-15, res2: 2.271E-16, residm: 2.681E-21, diffor: 3.710E-10, }
etotal : -1.13522245E+00
entropy : 0.00000000E+00
fermie : -3.77926691E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.71255492E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.49745878E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.49745878E-04, ]
pressure_GPa: -1.3304E+01
xred :
- [ -8.5880E-02, 3.0877E-19, 2.7947E-18, H]
- [ 8.5880E-02, -3.0877E-19, -2.7947E-18, H]
cartesian_forces: # hartree/bohr
- [ -1.08209319E-02, -3.16698990E-18, 6.50807598E-19, ]
- [ 1.08209319E-02, 3.16698990E-18, -6.50807598E-19, ]
force_length_stats: {min: 1.08209319E-02, max: 1.08209319E-02, mean: 1.08209319E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.27448038
2 2.00000 1.27448038
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.72922947409905E-01 1.85264437044902E-18 1.67683207525710E-17
7.72922947409905E-01 -1.85264437044902E-18 -1.67683207525710E-17
Reduced coordinates (xred)
-8.58803274899895E-02 3.08774061741504E-19 2.79472012542850E-18
8.58803274899895E-02 -3.08774061741504E-19 -2.79472012542850E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.08209E-02 6.24747E-03 (free atoms)
-1.08209319330786E-02 -3.16698990059838E-18 6.50807598181562E-19
1.08209319330786E-02 3.16698990059838E-18 -6.50807598181562E-19
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.73883873977077E-02 1.90019394035903E-17 -3.90484558908937E-18
-9.73883873977077E-02 -1.90019394035903E-17 3.90484558908937E-18
Total energy (etotal) [Ha]= -1.13522244823359E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.70779E-03
Relative =-5.04058E-03
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354091447000 -1.135E+00 7.346E-11 3.010E-03 1.057E-02 2.483E-04
ETOT 2 -1.1354120970412 -2.952E-06 3.256E-14 1.152E-03 2.432E-04 5.023E-06
ETOT 3 -1.1354132489602 -1.152E-06 5.335E-09 3.070E-05 2.867E-04 2.817E-04
ETOT 4 -1.1354132886655 -3.971E-08 5.535E-11 4.653E-08 1.020E-04 1.797E-04
ETOT 5 -1.1354132886685 -3.029E-12 7.074E-16 2.526E-08 1.006E-06 1.787E-04
ETOT 6 -1.1354132886713 -2.840E-12 2.718E-16 1.256E-10 4.021E-07 1.783E-04
ETOT 7 -1.1354132886717 -3.892E-13 4.951E-16 3.462E-12 2.158E-07 1.780E-04
ETOT 8 -1.1354132886717 -8.216E-15 1.271E-19 1.061E-14 4.295E-09 1.780E-04
ETOT 9 -1.1354132886717 2.398E-14 1.097E-21 1.189E-15 5.632E-10 1.780E-04
ETOT 10 -1.1354132886717 -1.177E-14 6.018E-23 4.863E-18 3.689E-11 1.780E-04
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.689E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12362339E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44731392E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44731392E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -1.177E-14, res2: 4.863E-18, residm: 6.018E-23, diffor: 3.689E-11, }
etotal : -1.13541329E+00
entropy : 0.00000000E+00
fermie : -3.74940470E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12362339E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44731392E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44731392E-04, ]
pressure_GPa: -1.3748E+01
xred :
- [ -8.7923E-02, -3.0606E-19, 3.3477E-18, H]
- [ 8.7923E-02, 3.0606E-19, -3.3477E-18, H]
cartesian_forces: # hartree/bohr
- [ 1.78033271E-04, -1.18807051E-17, -2.60462656E-18, ]
- [ -1.78033271E-04, 1.18807051E-17, 2.60462656E-18, ]
force_length_stats: {min: 1.78033271E-04, max: 1.78033271E-04, mean: 1.78033271E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26544945
2 2.00000 1.26544945
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.91309876347714E-01 -1.83634829180824E-18 2.00860847729630E-17
7.91309876347714E-01 1.83634829180824E-18 -2.00860847729630E-17
Reduced coordinates (xred)
-8.79233195941904E-02 -3.06058048634707E-19 3.34768079549383E-18
8.79233195941904E-02 3.06058048634707E-19 -3.34768079549383E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.78033E-04 1.02788E-04 (free atoms)
1.78033271004117E-04 -1.18807050851680E-17 -2.60462655805558E-18
-1.78033271004117E-04 1.18807050851680E-17 2.60462655805558E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.60229943903705E-03 7.12842305110078E-17 1.56277593483335E-17
1.60229943903705E-03 -7.12842305110079E-17 -1.56277593483335E-17
Total energy (etotal) [Ha]= -1.13541328867172E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.90840E-04
Relative =-1.68094E-04
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.7803E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.184E-24; max= 60.184E-24
reduced coordinates (array xred) for 2 atoms
-0.087923319594 -0.000000000000 0.000000000000
0.087923319594 0.000000000000 -0.000000000000
rms dE/dt= 9.2509E-04; max dE/dt= 1.6023E-03; dE/dt below (all hartree)
1 -0.001602299439 -0.000000000000 -0.000000000000
2 0.001602299439 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.41874315149538 -0.00000000000000 0.00000000000000
2 0.41874315149538 0.00000000000000 -0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00017803327100 -0.00000000000000 -0.00000000000000
2 -0.00017803327100 0.00000000000000 0.00000000000000
frms,max,avg= 1.0278756E-04 1.7803327E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00915483811189 -0.00000000000000 -0.00000000000000
2 -0.00915483811189 0.00000000000000 0.00000000000000
frms,max,avg= 5.2855482E-03 9.1548381E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS22_EIG
Fermi (or HOMO) energy (hartree) = -0.37494 Average Vxc (hartree)= -0.16397
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37494
Fermi (or HOMO) energy (eV) = -10.20265 Average Vxc (eV)= -4.46179
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.20265
--- !EnergyTerms
iteration_state : {dtset: 22, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.01868856723272E-01
hartree : 4.11367849202640E-01
xc : -5.64240988610209E-01
Ewald energy : -1.46553066905553E-01
psp_core : 5.18358393225783E-04
local_psp : -1.53837429747509E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13541328867172E+00
total_energy_eV : -3.08961668377911E+01
band_energy : -7.49880940593813E-01
...
rms coord change= 5.8575E-03 atom, delta coord (reduced):
1 -0.010145541816 -0.000000000000 0.000000000000
2 0.010145541816 0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12362339E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44731392E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44731392E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3748E+01 GPa]
- sigma(1 1)= 3.30581358E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89686493E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89686493E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS22_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1353627891467 -1.135E+00 2.851E-11 2.158E-03 3.930E-03 3.930E-03
ETOT 2 -1.1353673593028 -4.570E-06 4.866E-14 6.432E-04 4.318E-04 4.362E-03
ETOT 3 -1.1353691641054 -1.805E-06 4.525E-09 1.859E-06 4.966E-04 4.858E-03
ETOT 4 -1.1353691659248 -1.819E-09 5.921E-12 2.188E-08 1.204E-05 4.846E-03
ETOT 5 -1.1353691659364 -1.161E-11 1.542E-15 5.382E-09 8.531E-07 4.845E-03
ETOT 6 -1.1353691659378 -1.381E-12 3.524E-15 3.526E-11 3.501E-07 4.845E-03
ETOT 7 -1.1353691659378 -1.421E-14 9.262E-18 8.321E-13 1.126E-08 4.845E-03
ETOT 8 -1.1353691659378 1.998E-15 3.049E-19 4.489E-14 2.165E-10 4.845E-03
ETOT 9 -1.1353691659378 1.332E-15 4.962E-22 2.547E-16 9.071E-11 4.845E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 9.071E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.37207820E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.42555434E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.42555434E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 1.332E-15, res2: 2.547E-16, residm: 4.962E-22, diffor: 9.071E-11, }
etotal : -1.13536917E+00
entropy : 0.00000000E+00
fermie : -3.73559714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.37207820E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.42555434E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.42555434E-04, ]
pressure_GPa: -1.3949E+01
xred :
- [ -8.8889E-02, 0.0000E+00, 0.0000E+00, H]
- [ 8.8889E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 4.84504255E-03, 2.80207063E-18, 1.84546802E-18, ]
- [ -4.84504255E-03, -2.80207063E-18, -1.84546802E-18, ]
force_length_stats: {min: 4.84504255E-03, max: 4.84504255E-03, mean: 4.84504255E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.25894262
2 2.00000 1.25894262
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
8.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-8.88888888888889E-02 0.00000000000000E+00 0.00000000000000E+00
8.88888888888889E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.84504E-03 2.79729E-03 (free atoms)
4.84504255174214E-03 2.80207063088137E-18 1.84546801795179E-18
-4.84504255174214E-03 -2.80207063088139E-18 -1.84546801795179E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.36053829656792E-02 -1.68124237852882E-17 -1.10728081077108E-17
4.36053829656792E-02 1.68124237852883E-17 1.10728081077107E-17
Total energy (etotal) [Ha]= -1.13536916593780E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354029806522 -1.135E+00 6.319E-12 3.633E-04 2.329E-03 2.516E-03
ETOT 2 -1.1354035539588 -5.733E-07 3.250E-15 1.215E-04 1.216E-04 2.394E-03
ETOT 3 -1.1354037815504 -2.276E-07 6.846E-10 2.162E-06 1.396E-04 2.254E-03
ETOT 4 -1.1354037834753 -1.925E-09 1.652E-12 4.130E-09 2.845E-05 2.283E-03
ETOT 5 -1.1354037834756 -2.724E-13 9.521E-18 2.090E-09 1.104E-07 2.283E-03
ETOT 6 -1.1354037834761 -5.544E-13 1.392E-15 7.987E-12 2.320E-07 2.283E-03
ETOT 7 -1.1354037834761 -8.882E-16 8.160E-19 4.452E-13 3.113E-08 2.283E-03
ETOT 8 -1.1354037834761 0.000E+00 4.789E-21 2.535E-16 1.385E-09 2.283E-03
ETOT 9 -1.1354037834761 -4.441E-16 2.964E-24 5.932E-17 4.425E-11 2.283E-03
ETOT 10 -1.1354037834761 -1.554E-15 3.391E-24 1.929E-19 3.834E-12 2.283E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.834E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.23453126E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.43753482E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.43753482E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -1.554E-15, res2: 1.929E-19, residm: 3.391E-24, diffor: 3.834E-12, }
etotal : -1.13540378E+00
entropy : 0.00000000E+00
fermie : -3.74327115E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.23453126E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.43753482E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.43753482E-04, ]
pressure_GPa: -1.3837E+01
xred :
- [ -8.8351E-02, 4.6701E-19, 3.0758E-19, H]
- [ 8.8351E-02, -4.6701E-19, -3.0758E-19, H]
cartesian_forces: # hartree/bohr
- [ 2.28322590E-03, 2.80998145E-18, -1.91040030E-18, ]
- [ -2.28322590E-03, -2.80998145E-18, 1.91040030E-18, ]
force_length_stats: {min: 2.28322590E-03, max: 2.28322590E-03, mean: 2.28322590E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26257034
2 2.00000 1.26257034
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.95154957448258E-01 2.80207063088138E-18 1.84546801795179E-18
7.95154957448258E-01 -2.80207063088138E-18 -1.84546801795179E-18
Reduced coordinates (xred)
-8.83505508275842E-02 4.67011771813563E-19 3.07578002991965E-19
8.83505508275842E-02 -4.67011771813563E-19 -3.07578002991965E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.28323E-03 1.31822E-03 (free atoms)
2.28322590248978E-03 2.80998144946293E-18 -1.91040029603289E-18
-2.28322590248978E-03 -2.80998144946293E-18 1.91040029603289E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.05490331224080E-02 -1.68598886967776E-17 1.14624017761973E-17
2.05490331224080E-02 1.68598886967776E-17 -1.14624017761973E-17
Total energy (etotal) [Ha]= -1.13540378347615E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.46175E-05
Relative =-3.04897E-05
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354126962516 -1.135E+00 4.360E-12 2.888E-04 2.164E-03 1.197E-04
ETOT 2 -1.1354131506061 -4.544E-07 2.859E-15 9.679E-05 1.076E-04 1.213E-05
ETOT 3 -1.1354133309871 -1.804E-07 5.384E-10 1.733E-06 1.234E-04 1.113E-04
ETOT 4 -1.1354133325397 -1.553E-09 1.406E-12 3.345E-09 2.548E-05 8.583E-05
ETOT 5 -1.1354133325400 -2.762E-13 1.481E-17 1.691E-09 1.254E-07 8.571E-05
ETOT 6 -1.1354133325404 -4.285E-13 1.148E-15 7.176E-12 2.102E-07 8.550E-05
ETOT 7 -1.1354133325404 -8.438E-15 7.527E-19 3.523E-13 3.000E-08 8.547E-05
ETOT 8 -1.1354133325404 -3.775E-15 3.293E-21 3.100E-16 1.705E-09 8.547E-05
ETOT 9 -1.1354133325404 -3.553E-15 5.389E-22 6.576E-17 2.098E-10 8.547E-05
ETOT 10 -1.1354133325405 -5.107E-15 2.822E-24 2.475E-19 8.101E-12 8.547E-05
At SCF step 10, forces are converged :
for the second time, max diff in force= 8.101E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10986998E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44853378E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44853378E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -5.107E-15, res2: 2.475E-19, residm: 2.822E-24, diffor: 8.101E-12, }
etotal : -1.13541333E+00
entropy : 0.00000000E+00
fermie : -3.75016199E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10986998E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44853378E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44853378E-04, ]
pressure_GPa: -1.3737E+01
xred :
- [ -8.7871E-02, 1.3527E-18, -2.9460E-19, H]
- [ 8.7871E-02, -1.3527E-18, 2.9460E-19, H]
cartesian_forces: # hartree/bohr
- [ -8.54678032E-05, 6.21159936E-19, 9.06124685E-18, ]
- [ 8.54678032E-05, -6.21159936E-19, -9.06124685E-18, ]
force_length_stats: {min: 8.54678032E-05, max: 8.54678032E-05, mean: 8.54678032E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26580367
2 2.00000 1.26580367
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.90836800387318E-01 8.11645552108310E-18 -1.76758162314622E-18
7.90836800387318E-01 -8.11645552108310E-18 1.76758162314622E-18
Reduced coordinates (xred)
-8.78707555985909E-02 1.35274258684718E-18 -2.94596937191036E-19
8.78707555985909E-02 -1.35274258684718E-18 2.94596937191036E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.54678E-05 4.93449E-05 (free atoms)
-8.54678031754615E-05 6.21159935631920E-19 9.06124684529231E-18
8.54678031754615E-05 -6.21159935631944E-19 -9.06124684529231E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.69210228579154E-04 -3.72695961379152E-18 -5.43674810717539E-17
-7.69210228579154E-04 3.72695961379167E-18 5.43674810717539E-17
Total energy (etotal) [Ha]= -1.13541333254045E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.54906E-06
Relative =-8.41025E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 8.5468E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.219E-25; max= 28.219E-25
reduced coordinates (array xred) for 2 atoms
-0.087870755599 0.000000000000 -0.000000000000
0.087870755599 -0.000000000000 0.000000000000
rms dE/dt= 4.4410E-04; max dE/dt= 7.6921E-04; dE/dt below (all hartree)
1 0.000769210229 -0.000000000000 0.000000000000
2 -0.000769210229 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.41849281047921 0.00000000000000 -0.00000000000000
2 0.41849281047921 -0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00008546780318 0.00000000000000 0.00000000000000
2 0.00008546780318 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.9344859E-05 8.5467803E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00439493077579 0.00000000000000 0.00000000000000
2 0.00439493077579 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.5374145E-03 4.3949308E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS31_EIG
Fermi (or HOMO) energy (hartree) = -0.37502 Average Vxc (hartree)= -0.16394
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37502
Fermi (or HOMO) energy (eV) = -10.20471 Average Vxc (eV)= -4.46102
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.20471
--- !EnergyTerms
iteration_state : {dtset: 31, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.02285338447706E-01
hartree : 4.11636661758293E-01
xc : -5.64372372764361E-01
Ewald energy : -1.46174243444309E-01
psp_core : 5.18358393225783E-04
local_psp : -1.53930707493101E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13541333254045E+00
total_energy_eV : -3.08961680315200E+01
band_energy : -7.50032398391969E-01
...
rms coord change= 5.8782E-04 atom, delta coord (reduced):
1 0.001018133290 0.000000000000 -0.000000000000
2 -0.001018133290 -0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10986998E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44853378E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44853378E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3737E+01 GPa]
- sigma(1 1)= 3.26534967E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89722382E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89722382E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 32, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1353620736507 -1.135E+00 3.110E-11 2.399E-03 3.880E-03 3.880E-03
ETOT 2 -1.1353671569712 -5.083E-06 5.417E-14 7.151E-04 4.555E-04 4.335E-03
ETOT 3 -1.1353691639089 -2.007E-06 5.034E-09 2.068E-06 5.237E-04 4.859E-03
ETOT 4 -1.1353691659221 -2.013E-09 6.510E-12 2.489E-08 1.260E-05 4.846E-03
ETOT 5 -1.1353691659362 -1.410E-11 1.878E-15 5.999E-09 9.479E-07 4.845E-03
ETOT 6 -1.1353691659378 -1.607E-12 4.048E-15 3.824E-11 3.796E-07 4.845E-03
ETOT 7 -1.1353691659378 -5.329E-15 1.236E-17 9.212E-13 1.392E-08 4.845E-03
ETOT 8 -1.1353691659378 0.000E+00 3.676E-19 4.896E-14 1.179E-10 4.845E-03
ETOT 9 -1.1353691659378 5.773E-15 5.530E-22 2.734E-16 7.794E-11 4.845E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 7.794E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.37207820E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.42555434E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.42555434E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 5.773E-15, res2: 2.734E-16, residm: 5.530E-22, diffor: 7.794E-11, }
etotal : -1.13536917E+00
entropy : 0.00000000E+00
fermie : -3.73559714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.37207820E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.42555434E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.42555434E-04, ]
pressure_GPa: -1.3949E+01
xred :
- [ -8.8889E-02, 0.0000E+00, 0.0000E+00, H]
- [ 8.8889E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 4.84504255E-03, 2.58373339E-19, 1.50105743E-17, ]
- [ -4.84504255E-03, -2.58373339E-19, -1.50105743E-17, ]
force_length_stats: {min: 4.84504255E-03, max: 4.84504255E-03, mean: 4.84504255E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.25894262
2 2.00000 1.25894262
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
8.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-8.88888888888889E-02 0.00000000000000E+00 0.00000000000000E+00
8.88888888888889E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.84504E-03 2.79729E-03 (free atoms)
4.84504254665412E-03 2.58373338777337E-19 1.50105742703028E-17
-4.84504254665412E-03 -2.58373338777337E-19 -1.50105742703028E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.36053829198871E-02 -1.55024003266402E-18 -9.00634456218169E-17
4.36053829198871E-02 1.55024003266402E-18 9.00634456218169E-17
Total energy (etotal) [Ha]= -1.13536916593779E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 32, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354029806522 -1.135E+00 6.319E-12 3.633E-04 2.329E-03 2.516E-03
ETOT 2 -1.1354035539588 -5.733E-07 3.250E-15 1.215E-04 1.216E-04 2.394E-03
ETOT 3 -1.1354037815504 -2.276E-07 6.846E-10 2.162E-06 1.396E-04 2.254E-03
ETOT 4 -1.1354037834753 -1.925E-09 1.652E-12 4.130E-09 2.845E-05 2.283E-03
ETOT 5 -1.1354037834756 -2.705E-13 9.521E-18 2.090E-09 1.104E-07 2.283E-03
ETOT 6 -1.1354037834761 -5.493E-13 1.392E-15 7.987E-12 2.320E-07 2.283E-03
ETOT 7 -1.1354037834761 4.885E-15 8.160E-19 4.452E-13 3.113E-08 2.283E-03
ETOT 8 -1.1354037834761 -7.550E-15 4.789E-21 2.535E-16 1.385E-09 2.283E-03
ETOT 9 -1.1354037834761 -3.109E-15 2.965E-24 5.932E-17 4.425E-11 2.283E-03
ETOT 10 -1.1354037834761 2.887E-15 3.391E-24 1.929E-19 3.837E-12 2.283E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.837E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.23453126E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.43753482E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.43753482E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 2.887E-15, res2: 1.929E-19, residm: 3.391E-24, diffor: 3.837E-12, }
etotal : -1.13540378E+00
entropy : 0.00000000E+00
fermie : -3.74327115E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.23453126E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.43753482E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.43753482E-04, ]
pressure_GPa: -1.3837E+01
xred :
- [ -8.8351E-02, 4.3062E-20, 2.5018E-18, H]
- [ 8.8351E-02, -4.3062E-20, -2.5018E-18, H]
cartesian_forces: # hartree/bohr
- [ 2.28322591E-03, 1.13666875E-17, 7.56850790E-19, ]
- [ -2.28322591E-03, -1.13666875E-17, -7.56850790E-19, ]
force_length_stats: {min: 2.28322591E-03, max: 2.28322591E-03, mean: 2.28322591E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26257034
2 2.00000 1.26257034
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.95154957453346E-01 2.58373338777337E-19 1.50105742703028E-17
7.95154957453346E-01 -2.58373338777337E-19 -1.50105742703028E-17
Reduced coordinates (xred)
-8.83505508281495E-02 4.30622231295561E-20 2.50176237838380E-18
8.83505508281495E-02 -4.30622231295561E-20 -2.50176237838380E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.28323E-03 1.31822E-03 (free atoms)
2.28322590523380E-03 1.13666875103412E-17 7.56850789781041E-19
-2.28322590523380E-03 -1.13666875103412E-17 -7.56850789781043E-19
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.05490331471042E-02 -6.82001250620474E-17 -4.54110473868625E-18
2.05490331471042E-02 6.82001250620474E-17 4.54110473868626E-18
Total energy (etotal) [Ha]= -1.13540378347612E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.46175E-05
Relative =-3.04897E-05
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 32, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354127534295 -1.135E+00 4.055E-12 2.688E-04 2.086E-03 1.977E-04
ETOT 2 -1.1354131763140 -4.229E-07 2.648E-15 9.007E-05 1.038E-04 9.382E-05
ETOT 3 -1.1354133441904 -1.679E-07 5.013E-10 1.613E-06 1.191E-04 2.530E-05
ETOT 4 -1.1354133456347 -1.444E-09 1.304E-12 3.109E-09 2.457E-05 7.253E-07
ETOT 5 -1.1354133456350 -2.354E-13 1.396E-17 1.572E-09 1.237E-07 6.016E-07
ETOT 6 -1.1354133456354 -4.121E-13 1.072E-15 6.662E-12 2.034E-07 3.983E-07
ETOT 7 -1.1354133456354 -9.548E-15 7.004E-19 3.284E-13 2.898E-08 3.693E-07
ETOT 8 -1.1354133456354 -2.442E-15 3.047E-21 2.691E-16 1.648E-09 3.710E-07
ETOT 9 -1.1354133456354 -4.441E-15 4.788E-22 6.048E-17 1.978E-10 3.712E-07
ETOT 10 -1.1354133456354 4.441E-16 2.626E-24 2.266E-19 7.925E-12 3.712E-07
At SCF step 10, forces are converged :
for the second time, max diff in force= 7.925E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11430853E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44813993E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44813993E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 4.441E-16, res2: 2.266E-19, residm: 2.626E-24, diffor: 7.925E-12, }
etotal : -1.13541335E+00
entropy : 0.00000000E+00
fermie : -3.74991768E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.11430853E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44813993E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44813993E-04, ]
pressure_GPa: -1.3740E+01
xred :
- [ -8.7888E-02, 3.5647E-18, 2.6426E-18, H]
- [ 8.7888E-02, -3.5647E-18, -2.6426E-18, H]
cartesian_forces: # hartree/bohr
- [ -3.71159122E-07, 2.45103210E-17, 7.56545467E-19, ]
- [ 3.71159122E-07, -2.45103210E-17, -7.56545467E-19, ]
force_length_stats: {min: 3.71159122E-07, max: 3.71159122E-07, mean: 3.71159122E-07, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26568942
2 2.00000 1.26568942
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.90989383787275E-01 2.13880035010781E-17 1.58557419681095E-17
7.90989383787275E-01 -2.13880035010781E-17 -1.58557419681095E-17
Reduced coordinates (xred)
-8.78877093096972E-02 3.56466725017969E-18 2.64262366135158E-18
8.78877093096972E-02 -3.56466725017969E-18 -2.64262366135158E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.71159E-07 2.14289E-07 (free atoms)
-3.71159122064680E-07 2.45103210111158E-17 7.56545467291345E-19
3.71159122064680E-07 -2.45103210111158E-17 -7.56545467291342E-19
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.34043209858212E-06 -1.47061926066695E-16 -4.53927280374807E-18
-3.34043209858212E-06 1.47061926066695E-16 4.53927280374805E-18
Total energy (etotal) [Ha]= -1.13541334563541E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.56216E-06
Relative =-8.42178E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 3.7116E-07 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.258E-25; max= 26.258E-25
reduced coordinates (array xred) for 2 atoms
-0.087887709310 0.000000000000 0.000000000000
0.087887709310 -0.000000000000 -0.000000000000
rms dE/dt= 1.9286E-06; max dE/dt= 3.3404E-06; dE/dt below (all hartree)
1 0.000003340432 -0.000000000000 -0.000000000000
2 -0.000003340432 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.41857355413687 0.00000000000000 0.00000000000000
2 0.41857355413687 -0.00000000000000 -0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000037115912 0.00000000000000 0.00000000000000
2 0.00000037115912 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.1428882E-07 3.7115912E-07 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00001908576783 0.00000000000000 0.00000000000000
2 0.00001908576783 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.1019173E-05 1.9085768E-05 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS32_EIG
Fermi (or HOMO) energy (hartree) = -0.37499 Average Vxc (hartree)= -0.16395
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37499
Fermi (or HOMO) energy (eV) = -10.20404 Average Vxc (eV)= -4.46127
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.20404
--- !EnergyTerms
iteration_state : {dtset: 32, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.02150976092350E-01
hartree : 4.11549948642234E-01
xc : -5.64329990760020E-01
Ewald energy : -1.46296476916570E-01
psp_core : 5.18358393225783E-04
local_psp : -1.53900616108663E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13541334563541E+00
total_energy_eV : -3.08961683878520E+01
band_energy : -7.49983535267644E-01
...
rms coord change= 5.7803E-04 atom, delta coord (reduced):
1 0.001001179579 0.000000000000 0.000000000000
2 -0.001001179579 -0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11430853E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44813993E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44813993E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3740E+01 GPa]
- sigma(1 1)= 3.27840832E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89710795E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89710795E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 41 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 41, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS32_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 41, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1293906555751 -1.129E+00 1.459E-10 3.524E-01 2.716E-02 2.716E-02
ETOT 2 -1.1301405347256 -7.499E-04 1.955E-12 1.011E-01 5.986E-03 3.315E-02
ETOT 3 -1.1304225322212 -2.820E-04 1.093E-07 2.832E-04 6.417E-03 3.956E-02
ETOT 4 -1.1304224730041 5.922E-08 2.031E-10 4.696E-05 2.892E-05 3.959E-02
ETOT 5 -1.1304226191967 -1.462E-07 4.869E-11 1.709E-07 1.420E-04 3.945E-02
ETOT 6 -1.1304226192198 -2.316E-11 2.262E-14 4.484E-09 1.948E-06 3.945E-02
ETOT 7 -1.1304226192290 -9.182E-12 2.860E-15 8.350E-11 1.041E-06 3.945E-02
ETOT 8 -1.1304226192290 -2.975E-14 1.868E-17 5.426E-13 6.429E-08 3.945E-02
ETOT 9 -1.1304226192290 -7.327E-15 1.130E-19 1.512E-14 6.597E-09 3.945E-02
ETOT 10 -1.1304226192290 6.883E-15 7.001E-21 8.492E-17 1.432E-09 3.945E-02
ETOT 11 -1.1304226192290 -5.329E-15 8.517E-24 1.378E-18 3.280E-11 3.945E-02
ETOT 12 -1.1304226192290 -1.110E-15 6.615E-25 4.749E-20 4.139E-12 3.945E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 4.139E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.72075035E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.25602378E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.25602378E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 41, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -1.110E-15, res2: 4.749E-20, residm: 6.615E-25, diffor: 4.139E-12, }
etotal : -1.13042262E+00
entropy : 0.00000000E+00
fermie : -3.59053583E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.72075035E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.25602378E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.25602378E-04, ]
pressure_GPa: -1.5920E+01
xred :
- [ -1.0000E-01, 0.0000E+00, 0.0000E+00, H]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 3.94491735E-02, 1.06292705E-17, -3.64993728E-18, ]
- [ -3.94491735E-02, -1.06292705E-17, 3.64993728E-18, ]
force_length_stats: {min: 3.94491735E-02, max: 3.94491735E-02, mean: 3.94491735E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.13281892
2 2.00000 1.13281892
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
9.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
1.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.94492E-02 2.27760E-02 (free atoms)
3.94491735070442E-02 1.06292704508536E-17 -3.64993728192718E-18
-3.94491735070442E-02 -1.06292704508536E-17 3.64993728192718E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.55042561563398E-01 -6.37756227051213E-17 2.18996236915631E-17
3.55042561563398E-01 6.37756227051213E-17 -2.18996236915631E-17
Total energy (etotal) [Ha]= -1.13042261922904E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 41, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1331133319768 -1.133E+00 6.482E-11 2.384E-02 7.981E-03 3.147E-02
ETOT 2 -1.1331503749541 -3.704E-05 4.831E-13 7.934E-03 1.039E-03 3.043E-02
ETOT 3 -1.1331651477685 -1.477E-05 5.584E-08 1.371E-04 1.223E-03 2.921E-02
ETOT 4 -1.1331652679655 -1.202E-07 3.350E-10 3.491E-07 2.137E-04 2.942E-02
ETOT 5 -1.1331652680944 -1.289E-10 3.164E-13 1.439E-07 2.833E-06 2.942E-02
ETOT 6 -1.1331652681062 -1.173E-11 5.625E-15 2.208E-09 6.135E-07 2.942E-02
ETOT 7 -1.1331652681126 -6.438E-12 1.886E-15 2.837E-11 1.002E-06 2.942E-02
ETOT 8 -1.1331652681126 -4.707E-14 1.111E-17 1.106E-13 9.216E-08 2.942E-02
ETOT 9 -1.1331652681126 5.107E-15 4.648E-20 1.354E-14 4.219E-09 2.942E-02
ETOT 10 -1.1331652681126 -4.441E-15 4.382E-20 2.671E-16 7.924E-10 2.942E-02
ETOT 11 -1.1331652681127 -6.439E-15 3.642E-22 3.642E-18 1.269E-10 2.942E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 1.269E-10 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.89823428E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.30625105E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.30625105E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 41, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -6.439E-15, res2: 3.642E-18, residm: 3.642E-22, diffor: 1.269E-10, }
etotal : -1.13316527E+00
entropy : 0.00000000E+00
fermie : -3.64477117E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.89823428E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.30625105E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.30625105E-04, ]
pressure_GPa: -1.5211E+01
xred :
- [ -9.5617E-02, 1.7715E-18, -6.0832E-19, H]
- [ 9.5617E-02, -1.7715E-18, 6.0832E-19, H]
cartesian_forces: # hartree/bohr
- [ 2.94173165E-02, -1.49559799E-17, 9.12886477E-18, ]
- [ -2.94173165E-02, 1.49559799E-17, -9.12886477E-18, ]
force_length_stats: {min: 2.94173165E-02, max: 2.94173165E-02, mean: 2.94173165E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.20644161
2 2.00000 1.20644161
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.60550826492956E-01 1.06292704508536E-17 -3.64993728192718E-18
8.60550826492956E-01 -1.06292704508536E-17 3.64993728192718E-18
Reduced coordinates (xred)
-9.56167584992173E-02 1.77154507514226E-18 -6.08322880321197E-19
9.56167584992173E-02 -1.77154507514226E-18 6.08322880321197E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.94173E-02 1.69841E-02 (free atoms)
2.94173165430226E-02 -1.49559798879400E-17 9.12886477367754E-18
-2.94173165430226E-02 1.49559798879400E-17 -9.12886477367754E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.64755848887204E-01 8.97358793276399E-17 -5.47731886420652E-17
2.64755848887204E-01 -8.97358793276399E-17 5.47731886420652E-17
Total energy (etotal) [Ha]= -1.13316526811265E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.74265E-03
Relative =-2.42328E-03
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 41, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1336476164627 -1.134E+00 5.204E-09 1.929E-01 5.574E-02 2.633E-02
ETOT 2 -1.1339471664034 -2.995E-04 2.153E-12 6.535E-02 2.359E-03 2.869E-02
ETOT 3 -1.1340709572084 -1.238E-04 3.235E-07 1.039E-03 2.907E-03 3.159E-02
ETOT 4 -1.1340720880273 -1.131E-06 3.220E-09 1.421E-05 7.617E-04 3.083E-02
ETOT 5 -1.1340721174244 -2.940E-08 3.729E-11 2.672E-06 4.277E-05 3.087E-02
ETOT 6 -1.1340721195817 -2.157E-09 9.180E-12 1.759E-08 1.977E-05 3.089E-02
ETOT 7 -1.1340721196504 -6.868E-11 1.390E-13 2.792E-10 2.881E-06 3.089E-02
ETOT 8 -1.1340721196506 -2.789E-13 2.439E-16 4.613E-11 1.278E-07 3.089E-02
ETOT 9 -1.1340721196507 -7.971E-14 1.802E-16 1.239E-13 9.985E-08 3.089E-02
ETOT 10 -1.1340721196507 -1.554E-15 8.208E-19 5.342E-15 6.201E-09 3.089E-02
ETOT 11 -1.1340721196507 1.465E-14 2.333E-21 2.724E-17 1.361E-10 3.089E-02
ETOT 12 -1.1340721196507 -5.773E-15 2.343E-24 5.252E-18 2.312E-12 3.089E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 2.312E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.45418053E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.58508788E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.58508788E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 41, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -5.773E-15, res2: 5.252E-18, residm: 2.343E-24, diffor: 2.312E-12, }
etotal : -1.13407212E+00
entropy : 0.00000000E+00
fermie : -3.82652719E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.45418053E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.58508788E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.58508788E-04, ]
pressure_GPa: -1.2577E+01
xred :
- [ -8.2763E-02, -8.0306E-18, 5.3747E-18, H]
- [ 8.2763E-02, 8.0306E-18, -5.3747E-18, H]
cartesian_forces: # hartree/bohr
- [ -3.08913582E-02, -2.18173118E-17, -1.25588591E-17, ]
- [ 3.08913582E-02, 2.18173118E-17, 1.25588591E-17, ]
force_length_stats: {min: 3.08913582E-02, max: 3.08913582E-02, mean: 3.08913582E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.29381463
2 2.00000 1.29381463
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.44870466557668E-01 -4.81834745556986E-17 3.22483188107096E-17
7.44870466557668E-01 4.81834745556986E-17 -3.22483188107096E-17
Reduced coordinates (xred)
-8.27633851730743E-02 -8.03057909261644E-18 5.37471980178493E-18
8.27633851730743E-02 8.03057909261644E-18 -5.37471980178493E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.08914E-02 1.78351E-02 (free atoms)
-3.08913581649779E-02 -2.18173117940347E-17 -1.25588590503347E-17
3.08913581649779E-02 2.18173117940347E-17 1.25588590503347E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.78022223484801E-01 1.30903870764208E-16 7.53531543020082E-17
-2.78022223484801E-01 -1.30903870764208E-16 -7.53531543020082E-17
Total energy (etotal) [Ha]= -1.13407211965072E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.06852E-04
Relative =-7.99962E-04
--- Iteration: (4/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 41, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1352800148829 -1.135E+00 3.166E-11 3.129E-02 3.657E-02 5.675E-03
ETOT 2 -1.1353088642915 -2.885E-05 3.347E-13 1.210E-02 7.514E-04 6.426E-03
ETOT 3 -1.1353200523774 -1.119E-05 3.099E-09 3.141E-04 8.745E-04 7.300E-03
ETOT 4 -1.1353204782621 -4.259E-07 1.177E-09 4.511E-07 3.409E-04 6.960E-03
ETOT 5 -1.1353204784588 -1.967E-10 1.855E-12 1.243E-07 1.673E-05 6.943E-03
ETOT 6 -1.1353204786997 -2.408E-10 3.416E-14 2.274E-09 4.333E-06 6.947E-03
ETOT 7 -1.1353204787040 -4.278E-12 1.191E-14 1.680E-10 7.099E-07 6.948E-03
ETOT 8 -1.1353204787040 -7.550E-15 4.955E-17 4.986E-13 8.692E-08 6.948E-03
ETOT 9 -1.1353204787040 -3.553E-15 4.995E-20 1.619E-13 4.065E-09 6.948E-03
ETOT 10 -1.1353204787040 -1.776E-15 1.282E-19 1.256E-15 2.273E-09 6.948E-03
ETOT 11 -1.1353204787040 1.199E-14 2.995E-22 5.722E-18 7.271E-11 6.948E-03
ETOT 12 -1.1353204787040 -1.066E-14 3.384E-24 1.297E-19 2.248E-11 6.948E-03
At SCF step 12, forces are converged :
for the second time, max diff in force= 2.248E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.48725487E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.41565340E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.41565340E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 41, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -1.066E-14, res2: 1.297E-19, residm: 3.384E-24, diffor: 2.248E-11, }
etotal : -1.13532048E+00
entropy : 0.00000000E+00
fermie : -3.72911255E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.48725487E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.41565340E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.41565340E-04, ]
pressure_GPa: -1.4042E+01
xred :
- [ -8.9347E-02, -6.0602E-18, 2.0684E-18, H]
- [ 8.9347E-02, 6.0602E-18, -2.0684E-18, H]
cartesian_forces: # hartree/bohr
- [ 6.94801687E-03, 1.98047933E-17, 2.94157400E-18, ]
- [ -6.94801687E-03, -1.98047933E-17, -2.94157400E-18, ]
force_length_stats: {min: 6.94801687E-03, max: 6.94801687E-03, mean: 6.94801687E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.25585485
2 2.00000 1.25585485
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.04124354140452E-01 -3.63611575254284E-17 1.24105294215720E-17
8.04124354140452E-01 3.63611575254284E-17 -1.24105294215720E-17
Reduced coordinates (xred)
-8.93471504600502E-02 -6.06019292090474E-18 2.06842157026201E-18
8.93471504600502E-02 6.06019292090474E-18 -2.06842157026201E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.94802E-03 4.01144E-03 (free atoms)
6.94801687171060E-03 1.98047932638951E-17 2.94157399970209E-18
-6.94801687171060E-03 -1.98047932638951E-17 -2.94157399970209E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.25321518453954E-02 -1.18828759583371E-16 -1.76494439982125E-17
6.25321518453954E-02 1.18828759583371E-16 1.76494439982125E-17
Total energy (etotal) [Ha]= -1.13532047870399E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.24836E-03
Relative =-1.10017E-03
--- Iteration: (5/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 41, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354064967332 -1.135E+00 3.642E-11 1.823E-03 5.186E-03 1.762E-03
ETOT 2 -1.1354093753427 -2.879E-06 1.736E-14 6.100E-04 2.705E-04 1.492E-03
ETOT 3 -1.1354105206606 -1.145E-06 3.418E-09 1.075E-05 3.115E-04 1.180E-03
ETOT 4 -1.1354105303530 -9.692E-09 8.626E-12 2.176E-08 6.440E-05 1.245E-03
ETOT 5 -1.1354105303521 9.543E-13 1.807E-15 1.075E-08 7.562E-08 1.245E-03
ETOT 6 -1.1354105303545 -2.368E-12 5.925E-15 4.799E-11 4.584E-07 1.245E-03
ETOT 7 -1.1354105303545 -1.443E-14 4.144E-18 2.298E-12 6.019E-08 1.245E-03
ETOT 8 -1.1354105303545 -1.377E-14 3.201E-20 1.778E-15 2.243E-09 1.245E-03
ETOT 9 -1.1354105303545 -7.105E-15 1.093E-22 3.818E-16 1.598E-10 1.245E-03
ETOT 10 -1.1354105303545 7.772E-15 1.436E-23 9.503E-19 1.335E-11 1.245E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 1.335E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17961296E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44236417E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44236417E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 41, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 7.772E-15, res2: 9.503E-19, residm: 1.436E-23, diffor: 1.335E-11, }
etotal : -1.13541053E+00
entropy : 0.00000000E+00
fermie : -3.74631428E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17961296E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44236417E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44236417E-04, ]
pressure_GPa: -1.3793E+01
xred :
- [ -8.8138E-02, -4.3950E-18, 2.6914E-18, H]
- [ 8.8138E-02, 4.3950E-18, -2.6914E-18, H]
cartesian_forces: # hartree/bohr
- [ 1.24518391E-03, 2.07731668E-17, 1.51029481E-17, ]
- [ -1.24518391E-03, -2.07731668E-17, -1.51029481E-17, ]
force_length_stats: {min: 1.24518391E-03, max: 1.24518391E-03, mean: 1.24518391E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26400104
2 2.00000 1.26400104
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.93244232303333E-01 -2.63697595939773E-17 1.61485231558356E-17
7.93244232303333E-01 2.63697595939773E-17 -1.61485231558356E-17
Reduced coordinates (xred)
-8.81382480337036E-02 -4.39495993232955E-18 2.69142052597260E-18
8.81382480337036E-02 4.39495993232955E-18 -2.69142052597260E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24518E-03 7.18907E-04 (free atoms)
1.24518390613035E-03 2.07731667655491E-17 1.51029480931025E-17
-1.24518390613035E-03 -2.07731667655491E-17 -1.51029480931025E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.12066551551731E-02 -1.24639000593294E-16 -9.06176885586153E-17
1.12066551551731E-02 1.24639000593295E-16 9.06176885586153E-17
Total energy (etotal) [Ha]= -1.13541053035449E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.00517E-05
Relative =-7.93151E-05
--- Iteration: (6/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 41, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354131446994 -1.135E+00 1.248E-12 8.753E-05 1.200E-03 4.533E-05
ETOT 2 -1.1354132823376 -1.376E-07 8.600E-16 2.934E-05 5.930E-05 1.398E-05
ETOT 3 -1.1354133369427 -5.461E-08 1.632E-10 5.272E-07 6.796E-05 8.194E-05
ETOT 4 -1.1354133374135 -4.708E-10 4.239E-13 1.008E-09 1.399E-05 6.794E-05
ETOT 5 -1.1354133374137 -1.328E-13 6.279E-18 5.099E-10 9.253E-08 6.785E-05
ETOT 6 -1.1354133374138 -1.557E-13 3.667E-16 2.128E-12 1.200E-07 6.773E-05
ETOT 7 -1.1354133374138 -1.221E-14 2.356E-19 1.065E-13 1.713E-08 6.772E-05
ETOT 8 -1.1354133374138 1.710E-14 8.860E-22 8.573E-17 1.036E-09 6.772E-05
ETOT 9 -1.1354133374138 -1.044E-14 1.989E-22 1.924E-17 1.220E-10 6.772E-05
ETOT 10 -1.1354133374138 3.553E-15 2.013E-23 7.619E-20 5.422E-12 6.772E-05
At SCF step 10, forces are converged :
for the second time, max diff in force= 5.422E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11079563E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44845163E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44845163E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 41, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 3.553E-15, res2: 7.619E-20, residm: 2.013E-23, diffor: 5.422E-12, }
etotal : -1.13541334E+00
entropy : 0.00000000E+00
fermie : -3.75011105E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.11079563E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44845163E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44845163E-04, ]
pressure_GPa: -1.3737E+01
xred :
- [ -8.7874E-02, -5.3393E-19, 5.7872E-18, H]
- [ 8.7874E-02, 5.3393E-19, -5.7872E-18, H]
cartesian_forces: # hartree/bohr
- [ -6.77164696E-05, 4.47402630E-18, -1.92267515E-18, ]
- [ 6.77164696E-05, -4.47402630E-18, 1.92267515E-18, ]
force_length_stats: {min: 6.77164696E-05, max: 6.77164696E-05, mean: 6.77164696E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26577985
2 2.00000 1.26577985
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.90868614309594E-01 -3.20358375982381E-18 3.47230154895189E-17
7.90868614309594E-01 3.20358375982382E-18 -3.47230154895189E-17
Reduced coordinates (xred)
-8.78742904788438E-02 -5.33930626637301E-19 5.78716924825315E-18
8.78742904788438E-02 5.33930626637303E-19 -5.78716924825315E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.77165E-05 3.90961E-05 (free atoms)
-6.77164696444958E-05 4.47402629660239E-18 -1.92267515103506E-18
6.77164696444958E-05 -4.47402629660239E-18 1.92267515103506E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.09448226800462E-04 -2.68441577796144E-17 1.15360509062103E-17
-6.09448226800462E-04 2.68441577796144E-17 -1.15360509062103E-17
Total energy (etotal) [Ha]= -1.13541333741381E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.80706E-06
Relative =-2.47228E-06
At Broyd/MD step 6, gradients are converged :
max grad (force/stress) = 6.7716E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.135E-24; max= 20.135E-24
reduced coordinates (array xred) for 2 atoms
-0.087874290479 -0.000000000000 0.000000000000
0.087874290479 0.000000000000 -0.000000000000
rms dE/dt= 3.5187E-04; max dE/dt= 6.0945E-04; dE/dt below (all hartree)
1 0.000609448227 -0.000000000000 -0.000000000000
2 -0.000609448227 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.41850964568179 -0.00000000000000 0.00000000000000
2 0.41850964568179 0.00000000000000 -0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00006771646964 0.00000000000000 -0.00000000000000
2 0.00006771646964 -0.00000000000000 0.00000000000000
frms,max,avg= 3.9096122E-05 6.7716470E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00348212058121 0.00000000000000 -0.00000000000000
2 0.00348212058121 -0.00000000000000 0.00000000000000
frms,max,avg= 2.0104033E-03 3.4821206E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS41_EIG
Fermi (or HOMO) energy (hartree) = -0.37501 Average Vxc (hartree)= -0.16394
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37501
Fermi (or HOMO) energy (eV) = -10.20457 Average Vxc (eV)= -4.46107
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.20457
--- !EnergyTerms
iteration_state : {dtset: 41, itime: 6, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.02257321089049E-01
hartree : 4.11618580989907E-01
xc : -5.64363535561828E-01
Ewald energy : -1.46199733262899E-01
psp_core : 5.18358393225783E-04
local_psp : -1.53924432906126E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13541333741381E+00
total_energy_eV : -3.08961681641309E+01
band_energy : -7.50022209346964E-01
...
rms coord change= 7.0008E-03 atom, delta coord (reduced):
1 0.012125709521 -0.000000000000 0.000000000000
2 -0.012125709521 0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11079563E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44845163E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44845163E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3737E+01 GPa]
- sigma(1 1)= 3.26807302E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89719965E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89719965E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 42 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 42, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 41.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS41_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 42, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1293882828971 -1.129E+00 1.471E-10 3.532E-01 2.715E-02 2.715E-02
ETOT 2 -1.1301398967859 -7.516E-04 1.958E-12 1.013E-01 5.993E-03 3.314E-02
ETOT 3 -1.1304225321603 -2.826E-04 1.096E-07 2.838E-04 6.424E-03 3.956E-02
ETOT 4 -1.1304224724075 5.975E-08 2.043E-10 4.714E-05 2.916E-05 3.959E-02
ETOT 5 -1.1304226191966 -1.468E-07 4.889E-11 1.713E-07 1.423E-04 3.945E-02
ETOT 6 -1.1304226192197 -2.312E-11 2.266E-14 4.534E-09 1.952E-06 3.945E-02
ETOT 7 -1.1304226192290 -9.279E-12 2.895E-15 8.359E-11 1.047E-06 3.945E-02
ETOT 8 -1.1304226192290 -2.864E-14 1.854E-17 5.480E-13 6.403E-08 3.945E-02
ETOT 9 -1.1304226192290 -1.332E-14 1.125E-19 1.523E-14 6.602E-09 3.945E-02
ETOT 10 -1.1304226192290 4.441E-15 7.083E-21 8.947E-17 1.443E-09 3.945E-02
ETOT 11 -1.1304226192290 1.776E-15 8.740E-24 1.379E-18 3.248E-11 3.945E-02
ETOT 12 -1.1304226192290 -7.105E-15 6.655E-25 4.893E-20 4.179E-12 3.945E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 4.179E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.72075035E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.25602378E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.25602378E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 42, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -7.105E-15, res2: 4.893E-20, residm: 6.655E-25, diffor: 4.179E-12, }
etotal : -1.13042262E+00
entropy : 0.00000000E+00
fermie : -3.59053583E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.72075035E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.25602378E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.25602378E-04, ]
pressure_GPa: -1.5920E+01
xred :
- [ -1.0000E-01, 0.0000E+00, 0.0000E+00, H]
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 3.94491735E-02, 1.90835093E-17, 9.89697619E-18, ]
- [ -3.94491735E-02, -1.90835093E-17, -9.89697619E-18, ]
force_length_stats: {min: 3.94491735E-02, max: 3.94491735E-02, mean: 3.94491735E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.13281892
2 2.00000 1.13281892
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
9.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
1.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.94492E-02 2.27760E-02 (free atoms)
3.94491735070355E-02 1.90835093302384E-17 9.89697618764974E-18
-3.94491735070355E-02 -1.90835093302384E-17 -9.89697618764974E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.55042561563320E-01 -1.14501055981430E-16 -5.93818571258984E-17
3.55042561563320E-01 1.14501055981430E-16 5.93818571258984E-17
Total energy (etotal) [Ha]= -1.13042261922904E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 42, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1331133319768 -1.133E+00 6.482E-11 2.384E-02 7.981E-03 3.147E-02
ETOT 2 -1.1331503749541 -3.704E-05 4.831E-13 7.934E-03 1.039E-03 3.043E-02
ETOT 3 -1.1331651477685 -1.477E-05 5.584E-08 1.371E-04 1.223E-03 2.921E-02
ETOT 4 -1.1331652679655 -1.202E-07 3.350E-10 3.491E-07 2.137E-04 2.942E-02
ETOT 5 -1.1331652680944 -1.289E-10 3.164E-13 1.439E-07 2.833E-06 2.942E-02
ETOT 6 -1.1331652681062 -1.173E-11 5.625E-15 2.208E-09 6.135E-07 2.942E-02
ETOT 7 -1.1331652681126 -6.436E-12 1.886E-15 2.837E-11 1.002E-06 2.942E-02
ETOT 8 -1.1331652681126 -4.574E-14 1.111E-17 1.106E-13 9.216E-08 2.942E-02
ETOT 9 -1.1331652681126 3.109E-15 4.648E-20 1.354E-14 4.219E-09 2.942E-02
ETOT 10 -1.1331652681126 -5.329E-15 4.382E-20 2.671E-16 7.924E-10 2.942E-02
ETOT 11 -1.1331652681126 -3.775E-15 3.642E-22 3.642E-18 1.269E-10 2.942E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 1.269E-10 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.89823428E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.30625105E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.30625105E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 42, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -3.775E-15, res2: 3.642E-18, residm: 3.642E-22, diffor: 1.269E-10, }
etotal : -1.13316527E+00
entropy : 0.00000000E+00
fermie : -3.64477117E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.89823428E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.30625105E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.30625105E-04, ]
pressure_GPa: -1.5211E+01
xred :
- [ -9.5617E-02, 3.1806E-18, 1.6495E-18, H]
- [ 9.5617E-02, -3.1806E-18, -1.6495E-18, H]
cartesian_forces: # hartree/bohr
- [ 2.94173165E-02, -4.51085632E-17, -3.18485850E-18, ]
- [ -2.94173165E-02, 4.51085632E-17, 3.18485850E-18, ]
force_length_stats: {min: 2.94173165E-02, max: 2.94173165E-02, mean: 2.94173165E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.20644161
2 2.00000 1.20644161
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.60550826492964E-01 1.90835093302384E-17 9.89697618764974E-18
8.60550826492964E-01 -1.90835093302384E-17 -9.89697618764974E-18
Reduced coordinates (xred)
-9.56167584992183E-02 3.18058488837307E-18 1.64949603127496E-18
9.56167584992183E-02 -3.18058488837307E-18 -1.64949603127496E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.94173E-02 1.69841E-02 (free atoms)
2.94173165430248E-02 -4.51085632120271E-17 -3.18485849653030E-18
-2.94173165430248E-02 4.51085632120271E-17 3.18485849653030E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.64755848887223E-01 2.70651379272162E-16 1.91091509791818E-17
2.64755848887223E-01 -2.70651379272162E-16 -1.91091509791818E-17
Total energy (etotal) [Ha]= -1.13316526811265E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.74265E-03
Relative =-2.42328E-03
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 42, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1352469874532 -1.135E+00 3.069E-09 7.419E-02 2.693E-02 2.488E-03
ETOT 2 -1.1353643955163 -1.174E-04 9.293E-13 2.483E-02 1.656E-03 8.323E-04
ETOT 3 -1.1354119951863 -4.760E-05 1.355E-07 4.057E-04 1.980E-03 1.147E-03
ETOT 4 -1.1354123921198 -3.969E-07 5.516E-10 2.467E-06 4.379E-04 7.095E-04
ETOT 5 -1.1354123957017 -3.582E-09 6.382E-12 5.617E-07 1.744E-05 7.269E-04
ETOT 6 -1.1354123958182 -1.165E-10 2.717E-14 2.254E-09 3.980E-06 7.309E-04
ETOT 7 -1.1354123958224 -4.212E-12 1.180E-14 3.088E-11 7.980E-07 7.301E-04
ETOT 8 -1.1354123958224 2.420E-14 1.364E-17 1.755E-12 6.198E-08 7.301E-04
ETOT 9 -1.1354123958224 -1.399E-14 1.503E-17 3.071E-14 3.273E-08 7.301E-04
ETOT 10 -1.1354123958224 1.155E-14 8.330E-20 1.169E-16 1.859E-09 7.301E-04
ETOT 11 -1.1354123958224 -2.176E-14 6.380E-24 3.766E-17 8.400E-11 7.301E-04
ETOT 12 -1.1354123958224 9.326E-15 6.273E-23 3.619E-19 6.064E-11 7.301E-04
At SCF step 12, forces are converged :
for the second time, max diff in force= 6.064E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07634015E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.45151421E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.45151421E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 42, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 9.326E-15, res2: 3.619E-19, residm: 6.273E-23, diffor: 6.064E-11, }
etotal : -1.13541240E+00
entropy : 0.00000000E+00
fermie : -3.75200517E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.07634015E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.45151421E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.45151421E-04, ]
pressure_GPa: -1.3710E+01
xred :
- [ -8.7743E-02, -1.9910E-17, -9.0703E-19, H]
- [ 8.7743E-02, 1.9910E-17, 9.0703E-19, H]
cartesian_forces: # hartree/bohr
- [ -7.30112525E-04, 5.33062925E-17, 1.31871364E-17, ]
- [ 7.30112525E-04, -5.33062925E-17, -1.31871364E-17, ]
force_length_stats: {min: 7.30112525E-04, max: 7.30112525E-04, mean: 7.30112525E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26666469
2 2.00000 1.26666469
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.89686886703380E-01 -1.19459773911822E-16 -5.44216567539089E-18
7.89686886703380E-01 1.19459773911822E-16 5.44216567539089E-18
Reduced coordinates (xred)
-8.77429874114867E-02 -1.99099623186369E-17 -9.07027612565148E-19
8.77429874114867E-02 1.99099623186369E-17 9.07027612565149E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.30113E-04 4.21531E-04 (free atoms)
-7.30112525194380E-04 5.33062925354844E-17 1.31871364111406E-17
7.30112525194380E-04 -5.33062925354844E-17 -1.31871364111406E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.57101272674942E-03 -3.19837755212906E-16 -7.91228184668438E-17
-6.57101272674942E-03 3.19837755212906E-16 7.91228184668438E-17
Total energy (etotal) [Ha]= -1.13541239582241E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.24713E-03
Relative =-1.98109E-03
--- Iteration: (4/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 42, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354133235836 -1.135E+00 2.882E-13 1.542E-05 7.021E-04 2.804E-05
ETOT 2 -1.1354133392744 -1.569E-08 1.732E-16 5.862E-06 1.800E-05 1.004E-05
ETOT 3 -1.1354133454094 -6.135E-09 2.727E-11 1.584E-07 2.140E-05 1.137E-05
ETOT 4 -1.1354133456063 -1.969E-10 2.646E-13 2.287E-10 7.243E-06 4.123E-06
ETOT 5 -1.1354133456063 -5.551E-15 3.532E-18 1.228E-10 4.605E-08 4.077E-06
ETOT 6 -1.1354133456063 -2.154E-14 1.427E-18 7.788E-13 1.598E-08 4.061E-06
ETOT 7 -1.1354133456063 2.887E-15 4.198E-18 1.680E-14 1.760E-08 4.043E-06
ETOT 8 -1.1354133456063 6.661E-16 7.548E-22 5.386E-17 4.767E-10 4.043E-06
ETOT 9 -1.1354133456063 -3.997E-15 7.965E-25 6.313E-18 1.289E-12 4.043E-06
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.289E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11453883E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44811950E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44811950E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 42, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -3.997E-15, res2: 6.313E-18, residm: 7.965E-25, diffor: 1.289E-12, }
etotal : -1.13541335E+00
entropy : 0.00000000E+00
fermie : -3.74990500E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.11453883E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44811950E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44811950E-04, ]
pressure_GPa: -1.3740E+01
xred :
- [ -8.7889E-02, -1.1028E-17, 1.2736E-18, H]
- [ 8.7889E-02, 1.1028E-17, -1.2736E-18, H]
cartesian_forces: # hartree/bohr
- [ 4.04267449E-06, 4.03228212E-17, 4.21503111E-19, ]
- [ -4.04267449E-06, -4.03228212E-17, -4.21503111E-19, ]
force_length_stats: {min: 4.04267449E-06, max: 4.04267449E-06, mean: 4.04267449E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26568349
2 2.00000 1.26568349
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.90997303094918E-01 -6.61707887342303E-17 7.64179662840959E-18
7.90997303094918E-01 6.61707887342303E-17 -7.64179662840959E-18
Reduced coordinates (xred)
-8.78885892327687E-02 -1.10284647890384E-17 1.27363277140160E-18
8.78885892327687E-02 1.10284647890384E-17 -1.27363277140160E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.04267E-06 2.33404E-06 (free atoms)
4.04267449046054E-06 4.03228211825943E-17 4.21503110714545E-19
-4.04267449046054E-06 -4.03228211825943E-17 -4.21503110714547E-19
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.63840704141449E-05 -2.41936927095566E-16 -2.52901866428727E-18
3.63840704141449E-05 2.41936927095566E-16 2.52901866428728E-18
Total energy (etotal) [Ha]= -1.13541334560635E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.49784E-07
Relative =-8.36510E-07
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 4.0427E-06 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.646E-26; max= 79.646E-26
reduced coordinates (array xred) for 2 atoms
-0.087888589233 -0.000000000000 0.000000000000
0.087888589233 0.000000000000 -0.000000000000
rms dE/dt= 2.1006E-05; max dE/dt= 3.6384E-05; dE/dt below (all hartree)
1 -0.000036384070 -0.000000000000 0.000000000000
2 0.000036384070 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.41857774485399 -0.00000000000000 0.00000000000000
2 0.41857774485399 0.00000000000000 -0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000404267449 0.00000000000000 0.00000000000000
2 -0.00000404267449 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3340392E-06 4.0426745E-06 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00020788266311 0.00000000000000 0.00000000000000
2 -0.00020788266311 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2002111E-04 2.0788266E-04 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS42_EIG
Fermi (or HOMO) energy (hartree) = -0.37499 Average Vxc (hartree)= -0.16395
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37499
Fermi (or HOMO) energy (eV) = -10.20401 Average Vxc (eV)= -4.46128
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.20401
--- !EnergyTerms
iteration_state : {dtset: 42, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.02144003341946E-01
hartree : 4.11545448410668E-01
xc : -5.64327791230749E-01
Ewald energy : -1.46302819723206E-01
psp_core : 5.18358393225783E-04
local_psp : -1.53899054479823E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13541334560635E+00
total_energy_eV : -3.08961683870611E+01
band_energy : -7.49980999565639E-01
...
rms coord change= 6.9925E-03 atom, delta coord (reduced):
1 0.012111410767 -0.000000000000 0.000000000000
2 -0.012111410767 0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11453883E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44811950E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44811950E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3740E+01 GPa]
- sigma(1 1)= 3.27908588E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89710193E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89710193E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 51 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 51, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 42.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS42_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1173756307805 -1.117E+00 1.258E-09 1.317E+00 2.795E-02 2.795E-02
ETOT 2 -1.1200988052541 -2.723E-03 1.339E-11 3.667E-01 1.149E-02 3.944E-02
ETOT 3 -1.1210960937514 -9.973E-04 5.632E-07 1.032E-03 1.175E-02 5.119E-02
ETOT 4 -1.1210952140481 8.797E-07 6.419E-10 3.196E-04 3.909E-04 5.158E-02
ETOT 5 -1.1210962601675 -1.046E-06 5.061E-10 4.649E-07 3.912E-04 5.119E-02
ETOT 6 -1.1210962603927 -2.252E-10 1.916E-13 6.460E-08 1.054E-05 5.117E-02
ETOT 7 -1.1210962604474 -5.468E-11 1.934E-14 2.869E-10 2.488E-06 5.118E-02
ETOT 8 -1.1210962604473 9.104E-15 2.426E-16 1.124E-10 7.362E-08 5.118E-02
ETOT 9 -1.1210962604474 -5.351E-14 3.893E-17 2.108E-13 7.574E-08 5.118E-02
ETOT 10 -1.1210962604474 -5.773E-15 4.079E-20 3.082E-14 3.121E-09 5.118E-02
ETOT 11 -1.1210962604474 5.329E-15 6.255E-21 7.448E-18 1.597E-09 5.118E-02
ETOT 12 -1.1210962604474 9.326E-15 8.516E-24 4.618E-17 6.879E-12 5.118E-02
ETOT 13 -1.1210962604474 -1.288E-14 1.564E-24 4.131E-20 1.604E-11 5.118E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 1.604E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.31875122E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.20562794E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.20562794E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -1.288E-14, res2: 4.131E-20, residm: 1.564E-24, diffor: 1.604E-11, }
etotal : -1.12109626E+00
entropy : 0.00000000E+00
fermie : -3.46938170E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.31875122E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.20562794E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.20562794E-04, ]
pressure_GPa: -1.7388E+01
xred :
- [ -1.1111E-01, 0.0000E+00, 0.0000E+00, H]
- [ 1.1111E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 5.11770912E-02, 2.27370081E-18, -3.57811019E-19, ]
- [ -5.11770912E-02, -2.27370081E-18, 3.57811019E-19, ]
force_length_stats: {min: 5.11770912E-02, max: 5.11770912E-02, mean: 5.11770912E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.01805888
2 2.00000 1.01805888
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.11111111111111E-01 0.00000000000000E+00 0.00000000000000E+00
1.11111111111111E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.11771E-02 2.95471E-02 (free atoms)
5.11770912303906E-02 2.27370081270557E-18 -3.57811019304842E-19
-5.11770912303906E-02 -2.27370081270557E-18 3.57811019304842E-19
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.60593821073516E-01 -1.36422048762334E-17 2.14686611582905E-18
4.60593821073516E-01 1.36422048762334E-17 -2.14686611582905E-18
Total energy (etotal) [Ha]= -1.12109626044740E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1260822450066 -1.126E+00 4.477E-11 4.128E-02 1.608E-03 4.957E-02
ETOT 2 -1.1261361083339 -5.386E-05 2.464E-13 1.426E-02 1.232E-03 4.834E-02
ETOT 3 -1.1261576214597 -2.151E-05 1.108E-08 2.941E-04 1.490E-03 4.685E-02
ETOT 4 -1.1261578760072 -2.545E-07 6.851E-10 5.863E-07 3.129E-04 4.716E-02
ETOT 5 -1.1261578764915 -4.843E-10 1.394E-13 1.365E-07 6.826E-06 4.715E-02
ETOT 6 -1.1261578765109 -1.939E-11 4.495E-15 3.878E-09 2.087E-07 4.715E-02
ETOT 7 -1.1261578765242 -1.328E-11 4.761E-15 2.547E-11 1.301E-06 4.715E-02
ETOT 8 -1.1261578765242 -1.599E-14 3.923E-18 2.924E-13 3.984E-08 4.715E-02
ETOT 9 -1.1261578765242 3.331E-15 2.500E-19 3.749E-14 9.197E-09 4.715E-02
ETOT 10 -1.1261578765242 -4.663E-15 1.489E-20 4.613E-16 6.456E-10 4.715E-02
ETOT 11 -1.1261578765242 -1.021E-14 2.365E-22 2.762E-17 1.034E-10 4.715E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 1.034E-10 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.57960331E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.21926640E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.21926640E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -1.021E-14, res2: 2.762E-17, residm: 2.365E-22, diffor: 1.034E-10, }
etotal : -1.12615788E+00
entropy : 0.00000000E+00
fermie : -3.52856139E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.57960331E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.21926640E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.21926640E-04, ]
pressure_GPa: -1.6690E+01
xred :
- [ -1.0542E-01, 3.7895E-19, -5.9635E-20, H]
- [ 1.0542E-01, -3.7895E-19, 5.9635E-20, H]
cartesian_forces: # hartree/bohr
- [ 4.71542535E-02, -1.78563176E-17, 1.20990204E-18, ]
- [ -4.71542535E-02, 1.78563176E-17, -1.20990204E-18, ]
force_length_stats: {min: 4.71542535E-02, max: 4.71542535E-02, mean: 4.71542535E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.04686649
2 2.00000 1.04686649
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.48822908769609E-01 2.27370081270557E-18 -3.57811019304842E-19
9.48822908769609E-01 -2.27370081270557E-18 3.57811019304842E-19
Reduced coordinates (xred)
-1.05424767641068E-01 3.78950135450928E-19 -5.96351698841404E-20
1.05424767641068E-01 -3.78950135450928E-19 5.96351698841404E-20
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.71543E-02 2.72245E-02 (free atoms)
4.71542535497153E-02 -1.78563175944777E-17 1.20990203970365E-18
-4.71542535497153E-02 1.78563175944776E-17 -1.20990203970365E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.24388281947437E-01 1.07137905566866E-16 -7.25941223822191E-18
4.24388281947437E-01 -1.07137905566866E-16 7.25941223822191E-18
Total energy (etotal) [Ha]= -1.12615787652418E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.06162E-03
Relative =-4.50471E-03
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -0.72435689414511 -7.244E-01 5.814E-08 4.324E+00 1.697E+00 1.650E+00
ETOT 2 -0.72857842730062 -4.222E-03 1.570E-10 1.650E+00 4.140E-03 1.646E+00
ETOT 3 -0.73093134077007 -2.353E-03 2.859E-06 1.825E-02 4.098E-03 1.642E+00
ETOT 4 -0.73095361631185 -2.228E-05 2.197E-08 4.741E-03 1.073E-03 1.641E+00
ETOT 5 -0.73095665009823 -3.034E-06 4.028E-09 9.676E-06 1.127E-03 1.639E+00
ETOT 6 -0.73095665119934 -1.101E-09 1.516E-12 2.734E-06 9.450E-07 1.639E+00
ETOT 7 -0.73095665137450 -1.752E-10 4.128E-13 1.082E-09 8.211E-06 1.639E+00
ETOT 8 -0.73095665137585 -1.348E-12 9.677E-16 3.209E-10 8.680E-08 1.639E+00
ETOT 9 -0.73095665137599 -1.470E-13 3.094E-16 2.372E-12 4.212E-08 1.639E+00
ETOT 10 -0.73095665137599 -2.220E-16 5.030E-18 3.246E-14 5.541E-09 1.639E+00
ETOT 11 -0.73095665137599 6.439E-15 2.337E-20 3.999E-15 7.663E-10 1.639E+00
ETOT 12 -0.73095665137600 -1.421E-14 9.546E-22 1.769E-17 3.788E-11 1.639E+00
At SCF step 12, forces are converged :
for the second time, max diff in force= 3.788E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.00363248E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.19342028E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.19342028E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -1.421E-14, res2: 1.769E-17, residm: 9.546E-22, diffor: 3.788E-11, }
etotal : -7.30956651E-01
entropy : 0.00000000E+00
fermie : -4.65552363E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.00363248E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.19342028E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.19342028E-04, ]
pressure_GPa: 1.1425E+01
xred :
- [ -3.8771E-02, -3.7481E-17, 2.5057E-18, H]
- [ 3.8771E-02, 3.7481E-17, -2.5057E-18, H]
cartesian_forces: # hartree/bohr
- [ -1.63947113E+00, 1.68655071E-16, -1.76784513E-17, ]
- [ 1.63947113E+00, -1.68655071E-16, 1.76784513E-17, ]
force_length_stats: {min: 1.63947113E+00, max: 1.63947113E+00, mean: 1.63947113E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.67245372
2 2.00000 1.67245372
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.48943488477011E-01 -2.24887936595940E-16 1.50341267074380E-17
3.48943488477011E-01 2.24887936595940E-16 -1.50341267074380E-17
Reduced coordinates (xred)
-3.87714987196679E-02 -3.74813227659900E-17 2.50568778457300E-18
3.87714987196679E-02 3.74813227659900E-17 -2.50568778457300E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.63947E+00 9.46549E-01 (free atoms)
-1.63947112801405E+00 1.68655071040329E-16 -1.76784512601905E-17
1.63947112801405E+00 -1.68655071040329E-16 1.76784512601905E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.47552401521264E+01 -1.01193042624198E-15 1.06070707561143E-16
-1.47552401521264E+01 1.01193042624198E-15 -1.06070707561143E-16
Total energy (etotal) [Ha]= -7.30956651376003E-01
Difference of energy with previous step (new-old):
Absolute (Ha)= 3.95201E-01
Relative = 4.25608E-01
--- Iteration: (4/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1244848395656 -1.124E+00 1.151E-07 4.146E+00 1.675E+00 3.512E-02
ETOT 2 -1.1267287185238 -2.244E-03 1.579E-11 1.726E+00 6.623E-03 4.174E-02
ETOT 3 -1.1276521780287 -9.235E-04 3.692E-06 2.565E-02 6.571E-03 4.831E-02
ETOT 4 -1.1277032855496 -5.111E-05 1.222E-08 4.092E-04 2.790E-03 4.553E-02
ETOT 5 -1.1277042420638 -9.565E-07 1.101E-08 2.215E-04 7.917E-04 4.473E-02
ETOT 6 -1.1277048137212 -5.717E-07 2.395E-10 1.429E-07 2.662E-04 4.500E-02
ETOT 7 -1.1277048137675 -4.634E-11 8.745E-14 3.368E-08 6.535E-06 4.501E-02
ETOT 8 -1.1277048138222 -5.467E-11 2.161E-14 1.780E-09 2.013E-06 4.500E-02
ETOT 9 -1.1277048138228 -5.957E-13 2.236E-15 5.543E-11 3.223E-07 4.500E-02
ETOT 10 -1.1277048138228 -6.661E-15 5.285E-18 3.681E-12 4.430E-08 4.500E-02
ETOT 11 -1.1277048138228 -2.442E-15 2.549E-20 9.779E-15 2.351E-09 4.500E-02
ETOT 12 -1.1277048138228 4.663E-15 6.253E-22 1.746E-15 1.274E-10 4.500E-02
ETOT 13 -1.1277048138228 3.331E-15 6.331E-22 3.311E-18 3.658E-10 4.500E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 3.658E-10 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.30285458E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.22900940E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.22900940E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 3.331E-15, res2: 3.311E-18, residm: 6.331E-22, diffor: 3.658E-10, }
etotal : -1.12770481E+00
entropy : 0.00000000E+00
fermie : -3.54922531E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.30285458E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.22900940E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.22900940E-04, ]
pressure_GPa: -1.6437E+01
xred :
- [ -1.0356E-01, -2.7865E-18, 1.2572E-19, H]
- [ 1.0356E-01, 2.7865E-18, -1.2572E-19, H]
cartesian_forces: # hartree/bohr
- [ 4.50043537E-02, -1.72664982E-18, 1.39279967E-18, ]
- [ -4.50043537E-02, 1.72664982E-18, -1.39279967E-18, ]
force_length_stats: {min: 4.50043537E-02, max: 4.50043537E-02, mean: 4.50043537E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.09754221
2 2.00000 1.09754221
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.32051628915212E-01 -1.67191063416306E-17 7.54339102128307E-19
9.32051628915217E-01 1.67191063416306E-17 -7.54339102128307E-19
Reduced coordinates (xred)
-1.03561292101690E-01 -2.78651772360510E-18 1.25723183688051E-19
1.03561292101691E-01 2.78651772360509E-18 -1.25723183688051E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.50044E-02 2.59833E-02 (free atoms)
4.50043537199077E-02 -1.72664982022007E-18 1.39279966591757E-18
-4.50043537199077E-02 1.72664982022007E-18 -1.39279966591757E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.05039183479170E-01 1.03598989213204E-17 -8.35679799550541E-18
4.05039183479170E-01 -1.03598989213204E-17 8.35679799550541E-18
Total energy (etotal) [Ha]= -1.12770481382281E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.96748E-01
Relative =-4.26918E-01
--- Iteration: (5/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1290623313382 -1.129E+00 3.270E-12 3.756E-03 1.618E-03 4.339E-02
ETOT 2 -1.1290679213630 -5.590E-06 2.207E-14 1.255E-03 4.183E-04 4.297E-02
ETOT 3 -1.1290701367792 -2.215E-06 9.266E-10 2.321E-05 4.931E-04 4.247E-02
ETOT 4 -1.1290701544653 -1.769E-08 2.584E-11 2.972E-08 8.437E-05 4.256E-02
ETOT 5 -1.1290701544667 -1.379E-12 1.937E-14 1.133E-08 3.813E-07 4.256E-02
ETOT 6 -1.1290701544716 -4.912E-12 1.544E-14 1.102E-10 6.776E-07 4.256E-02
ETOT 7 -1.1290701544718 -1.941E-13 7.645E-17 4.567E-12 1.598E-07 4.256E-02
ETOT 8 -1.1290701544718 -7.327E-15 1.045E-18 1.014E-13 7.798E-09 4.256E-02
ETOT 9 -1.1290701544718 -5.773E-15 2.920E-20 1.329E-14 3.104E-09 4.256E-02
ETOT 10 -1.1290701544718 1.443E-14 3.669E-21 6.169E-17 3.576E-11 4.256E-02
ETOT 11 -1.1290701544718 -9.326E-15 1.828E-23 1.565E-17 6.786E-11 4.256E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 6.786E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.02896954E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.24070160E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.24070160E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -9.326E-15, res2: 1.565E-17, residm: 1.828E-23, diffor: 6.786E-11, }
etotal : -1.12907015E+00
entropy : 0.00000000E+00
fermie : -3.56900240E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.02896954E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.24070160E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.24070160E-04, ]
pressure_GPa: -1.6192E+01
xred :
- [ -1.0183E-01, -3.2426E-18, 3.3652E-19, H]
- [ 1.0183E-01, 3.2426E-18, -3.3652E-19, H]
cartesian_forces: # hartree/bohr
- [ 4.25595208E-02, 7.22963439E-19, -4.71040021E-19, ]
- [ -4.25595208E-02, -7.22963439E-19, 4.71040021E-19, ]
force_length_stats: {min: 4.25595208E-02, max: 4.25595208E-02, mean: 4.25595208E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.10820918
2 2.00000 1.10820918
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.16472651783277E-01 -1.94553193497096E-17 2.01912461024810E-18
9.16472651783282E-01 1.94553193497096E-17 -2.01912461024810E-18
Reduced coordinates (xred)
-1.01830294642586E-01 -3.24255322495161E-18 3.36520768374683E-19
1.01830294642587E-01 3.24255322495160E-18 -3.36520768374683E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.25595E-02 2.45718E-02 (free atoms)
4.25595208325165E-02 7.22963439125940E-19 -4.71040021478731E-19
-4.25595208325165E-02 -7.22963439125915E-19 4.71040021478731E-19
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.83035687492649E-01 -4.33778063475564E-18 2.82624012887239E-18
3.83035687492649E-01 4.33778063475549E-18 -2.82624012887239E-18
Total energy (etotal) [Ha]= -1.12907015447180E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.36534E-03
Relative =-1.20999E-03
--- Iteration: (6/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1157409298484 -1.116E+00 2.878E-09 1.052E+00 1.813E-01 1.387E-01
ETOT 2 -1.1171651642545 -1.424E-03 4.457E-12 3.740E-01 3.404E-03 1.421E-01
ETOT 3 -1.1177966020904 -6.314E-04 1.481E-06 5.792E-03 5.039E-03 1.472E-01
ETOT 4 -1.1178041885865 -7.586E-06 3.362E-08 3.325E-04 1.950E-03 1.452E-01
ETOT 5 -1.1178052366178 -1.048E-06 1.448E-09 1.780E-05 2.632E-04 1.455E-01
ETOT 6 -1.1178052660536 -2.944E-08 6.231E-11 5.343E-08 6.187E-05 1.455E-01
ETOT 7 -1.1178052662611 -2.075E-10 6.795E-13 1.872E-09 4.514E-06 1.455E-01
ETOT 8 -1.1178052662614 -2.565E-13 9.491E-17 5.847E-10 5.566E-09 1.455E-01
ETOT 9 -1.1178052662636 -2.219E-12 3.865E-15 1.236E-13 4.675E-07 1.455E-01
ETOT 10 -1.1178052662636 8.660E-15 6.451E-19 6.580E-14 1.207E-10 1.455E-01
ETOT 11 -1.1178052662636 -1.554E-15 3.563E-19 8.623E-16 5.386E-09 1.455E-01
ETOT 12 -1.1178052662636 -5.329E-15 7.167E-23 4.238E-16 3.172E-13 1.455E-01
ETOT 13 -1.1178052662636 5.551E-15 5.733E-23 8.611E-18 1.287E-11 1.455E-01
At SCF step 13, forces are converged :
for the second time, max diff in force= 1.287E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.44099160E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.01177222E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.01177222E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 5.551E-15, res2: 8.611E-18, residm: 5.733E-23, diffor: 1.287E-11, }
etotal : -1.11780527E+00
entropy : 0.00000000E+00
fermie : -4.01067254E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.44099160E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.01177222E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.01177222E-04, ]
pressure_GPa: -9.3976E+00
xred :
- [ -7.1697E-02, -3.9536E-18, -1.4800E-18, H]
- [ 7.1697E-02, 3.9536E-18, 1.4800E-18, H]
cartesian_forces: # hartree/bohr
- [ -1.45531416E-01, 4.65333677E-19, -1.52145010E-17, ]
- [ 1.45531416E-01, -4.65333677E-19, 1.52145010E-17, ]
force_length_stats: {min: 1.45531416E-01, max: 1.45531416E-01, mean: 1.45531416E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.44705716
2 2.00000 1.44705716
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-6.45274646710881E-01 -2.37214690887095E-17 -8.88021869290394E-18
6.45274646710884E-01 2.37214690887095E-17 8.88021869290394E-18
Reduced coordinates (xred)
-7.16971829678757E-02 -3.95357818145158E-18 -1.48003644881732E-18
7.16971829678759E-02 3.95357818145159E-18 1.48003644881732E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.45531E-01 8.40226E-02 (free atoms)
-1.45531416480492E-01 4.65333677391258E-19 -1.52145010090536E-17
1.45531416480492E-01 -4.65333677391307E-19 1.52145010090536E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.30978274832443E+00 -2.79200206434755E-18 9.12870060543216E-17
-1.30978274832443E+00 2.79200206434784E-18 -9.12870060543216E-17
Total energy (etotal) [Ha]= -1.11780526626356E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.12649E-02
Relative = 1.00272E-02
--- Iteration: (7/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1330588956958 -1.133E+00 1.071E-09 5.612E-01 1.705E-01 2.496E-02
ETOT 2 -1.1333525611422 -2.937E-04 3.022E-12 2.332E-01 2.024E-03 2.698E-02
ETOT 3 -1.1334679599869 -1.154E-04 4.074E-08 3.997E-03 2.120E-03 2.910E-02
ETOT 4 -1.1334762060688 -8.246E-06 2.085E-09 1.651E-05 1.319E-03 2.778E-02
ETOT 5 -1.1334762170797 -1.101E-08 1.561E-10 7.762E-06 1.265E-04 2.766E-02
ETOT 6 -1.1334762368869 -1.981E-08 4.810E-12 1.614E-08 4.672E-05 2.770E-02
ETOT 7 -1.1334762369255 -3.866E-11 1.070E-13 4.542E-10 2.626E-06 2.771E-02
ETOT 8 -1.1334762369257 -1.599E-13 4.807E-16 2.928E-12 2.765E-07 2.771E-02
ETOT 9 -1.1334762369257 -2.887E-15 4.699E-19 2.735E-13 1.058E-08 2.771E-02
ETOT 10 -1.1334762369257 2.220E-15 1.193E-20 5.982E-15 1.324E-09 2.771E-02
ETOT 11 -1.1334762369257 7.105E-15 1.731E-20 9.050E-17 8.769E-10 2.771E-02
ETOT 12 -1.1334762369257 -8.438E-15 5.313E-24 3.579E-18 3.583E-11 2.771E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 3.583E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.77475746E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.31478893E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.31478893E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -8.438E-15, res2: 3.579E-18, residm: 5.313E-24, diffor: 3.583E-11, }
etotal : -1.13347624E+00
entropy : 0.00000000E+00
fermie : -3.65255479E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.77475746E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.31478893E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.31478893E-04, ]
pressure_GPa: -1.5107E+01
xred :
- [ -9.5012E-02, -3.2927E-18, -7.0902E-19, H]
- [ 9.5012E-02, 3.2927E-18, 7.0902E-19, H]
cartesian_forces: # hartree/bohr
- [ 2.77062740E-02, -1.11578906E-17, -2.89001449E-18, ]
- [ -2.77062740E-02, 1.11578906E-17, 2.89001449E-18, ]
force_length_stats: {min: 2.77062740E-02, max: 2.77062740E-02, mean: 2.77062740E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.21040900
2 2.00000 1.21040900
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.55108413231964E-01 -1.97559559343468E-17 -4.25413788407199E-18
8.55108413231968E-01 1.97559559343468E-17 4.25413788407200E-18
Reduced coordinates (xred)
-9.50120459146627E-02 -3.29265932239114E-18 -7.09022980678665E-19
9.50120459146631E-02 3.29265932239114E-18 7.09022980678666E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.77063E-02 1.59962E-02 (free atoms)
2.77062740464116E-02 -1.11578906274496E-17 -2.89001448538658E-18
-2.77062740464116E-02 1.11578906274496E-17 2.89001448538658E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.49356466417704E-01 6.69473437646978E-17 1.73400869123195E-17
2.49356466417704E-01 -6.69473437646978E-17 -1.73400869123195E-17
Total energy (etotal) [Ha]= -1.13347623692569E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.56710E-02
Relative =-1.39218E-02
--- Iteration: (8/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 51, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1348950764301 -1.135E+00 2.984E-11 1.695E-02 1.096E-02 1.674E-02
ETOT 2 -1.1349222212811 -2.714E-05 3.114E-13 5.623E-03 8.546E-04 1.589E-02
ETOT 3 -1.1349330581145 -1.084E-05 3.443E-08 9.376E-05 9.950E-04 1.489E-02
ETOT 4 -1.1349331414009 -8.329E-08 9.717E-11 2.289E-07 1.917E-04 1.509E-02
ETOT 5 -1.1349331414544 -5.356E-11 2.273E-13 9.571E-08 2.550E-06 1.508E-02
ETOT 6 -1.1349331414644 -9.967E-12 2.355E-15 5.887E-10 1.736E-07 1.508E-02
ETOT 7 -1.1349331414663 -1.894E-12 4.350E-15 8.641E-12 4.640E-07 1.508E-02
ETOT 8 -1.1349331414663 1.377E-14 4.497E-19 2.148E-14 5.014E-09 1.508E-02
ETOT 9 -1.1349331414663 -1.554E-14 4.945E-20 8.099E-15 1.165E-09 1.508E-02
ETOT 10 -1.1349331414663 1.465E-14 3.117E-20 2.985E-17 1.306E-09 1.508E-02
ETOT 11 -1.1349331414663 -1.266E-14 1.984E-23 6.926E-18 5.133E-11 1.508E-02
ETOT 12 -1.1349331414663 4.663E-15 5.421E-24 4.487E-19 2.198E-11 1.508E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 2.198E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.95500043E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.37678188E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.37678187E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 51, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 4.663E-15, res2: 4.487E-19, residm: 5.421E-24, diffor: 2.198E-11, }
etotal : -1.13493314E+00
entropy : 0.00000000E+00
fermie : -3.70220050E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.95500043E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.37678188E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.37678187E-04, ]
pressure_GPa: -1.4425E+01
xred :
- [ -9.1283E-02, -4.9482E-18, -1.6425E-18, H]
- [ 9.1283E-02, 4.9482E-18, 1.6425E-18, H]
cartesian_forces: # hartree/bohr
- [ 1.50844918E-02, -3.31516187E-17, -8.04194801E-18, ]
- [ -1.50844918E-02, 3.31516187E-17, 8.04194801E-18, ]
force_length_stats: {min: 1.50844918E-02, max: 1.50844918E-02, mean: 1.50844918E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.24281699
2 2.00000 1.24281699
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.21549250547785E-01 -2.96891324533475E-17 -9.85509282547575E-18
8.21549250547788E-01 2.96891324533475E-17 9.85509282547576E-18
Reduced coordinates (xred)
-9.12832500608650E-02 -4.94818874222458E-18 -1.64251547091263E-18
9.12832500608654E-02 4.94818874222458E-18 1.64251547091263E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.50845E-02 8.70904E-03 (free atoms)
1.50844917728792E-02 -3.31516187170101E-17 -8.04194800761190E-18
-1.50844917728792E-02 3.31516187170101E-17 8.04194800761190E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.35760425955913E-01 1.98909712302061E-16 4.82516880456714E-17
1.35760425955913E-01 -1.98909712302061E-16 -4.82516880456714E-17
Total energy (etotal) [Ha]= -1.13493314146628E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.45690E-03
Relative =-1.28452E-03
fconv : WARNING -
ntime= 8 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 1.5084E-02 > tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.206E-25; max= 54.206E-25
reduced coordinates (array xred) for 2 atoms
-0.091283250061 -0.000000000000 -0.000000000000
0.091283250061 0.000000000000 0.000000000000
rms dE/dt= 7.8381E-02; max dE/dt= 1.3576E-01; dE/dt below (all hartree)
1 -0.135760425956 -0.000000000000 -0.000000000000
2 0.135760425956 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.43474513912408 -0.00000000000000 -0.00000000000000
2 0.43474513912409 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.01508449177288 -0.00000000000000 -0.00000000000000
2 -0.01508449177288 0.00000000000000 0.00000000000000
frms,max,avg= 8.7090354E-03 1.5084492E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.77567568916759 -0.00000000000000 -0.00000000000000
2 -0.77567568916759 0.00000000000000 0.00000000000000
frms,max,avg= 4.4783657E-01 7.7567569E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS51_EIG
Fermi (or HOMO) energy (hartree) = -0.37022 Average Vxc (hartree)= -0.16577
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37022
Fermi (or HOMO) energy (eV) = -10.07420 Average Vxc (eV)= -4.51088
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.07420
--- !EnergyTerms
iteration_state : {dtset: 51, itime: 8, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.75874304577240E-01
hartree : 3.94416092515998E-01
xc : -5.55962097139081E-01
Ewald energy : -1.69857117876778E-01
psp_core : 5.18358393225783E-04
local_psp : -1.47992268193688E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13493314146628E+00
total_energy_eV : -3.08831013678746E+01
band_energy : -7.40440099589203E-01
...
rms coord change= 1.1448E-02 atom, delta coord (reduced):
1 0.019827861050 -0.000000000000 -0.000000000000
2 -0.019827861050 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.95500043E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.37678188E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.37678187E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4425E+01 GPa]
- sigma(1 1)= 5.75180888E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.87611368E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.87611368E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 52 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 52, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 51.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS51_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 52, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1184450901087 -1.118E+00 5.116E-10 9.490E-01 3.164E-02 3.164E-02
ETOT 2 -1.1203788779689 -1.934E-03 8.688E-12 2.671E-01 9.587E-03 4.122E-02
ETOT 3 -1.1210961501084 -7.173E-04 4.011E-07 6.960E-04 9.997E-03 5.122E-02
ETOT 4 -1.1210955811564 5.690E-07 3.023E-10 2.116E-04 2.720E-04 5.149E-02
ETOT 5 -1.1210962602739 -6.791E-07 3.323E-10 3.583E-07 3.097E-04 5.118E-02
ETOT 6 -1.1210962604189 -1.450E-10 1.072E-13 2.708E-08 7.637E-06 5.118E-02
ETOT 7 -1.1210962604473 -2.843E-11 9.837E-15 2.850E-10 1.826E-06 5.118E-02
ETOT 8 -1.1210962604474 -3.397E-14 5.161E-18 3.844E-11 1.900E-08 5.118E-02
ETOT 9 -1.1210962604474 -2.887E-14 1.986E-17 2.063E-13 6.045E-08 5.118E-02
ETOT 10 -1.1210962604474 2.220E-15 6.759E-20 7.134E-16 4.689E-09 5.118E-02
ETOT 11 -1.1210962604474 -6.439E-15 2.337E-22 3.280E-17 3.090E-10 5.118E-02
ETOT 12 -1.1210962604474 5.551E-15 5.738E-25 2.983E-18 9.211E-12 5.118E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 9.211E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.31875122E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.20562794E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.20562794E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 52, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 5.551E-15, res2: 2.983E-18, residm: 5.738E-25, diffor: 9.211E-12, }
etotal : -1.12109626E+00
entropy : 0.00000000E+00
fermie : -3.46938170E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.31875122E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.20562794E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.20562794E-04, ]
pressure_GPa: -1.7388E+01
xred :
- [ -1.1111E-01, 0.0000E+00, 0.0000E+00, H]
- [ 1.1111E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 5.11770912E-02, -1.50641761E-17, -3.63870177E-18, ]
- [ -5.11770912E-02, 1.50641761E-17, 3.63870177E-18, ]
force_length_stats: {min: 5.11770912E-02, max: 5.11770912E-02, mean: 5.11770912E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.01805888
2 2.00000 1.01805888
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.11111111111111E-01 0.00000000000000E+00 0.00000000000000E+00
1.11111111111111E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.11771E-02 2.95471E-02 (free atoms)
5.11770912305424E-02 -1.50641760799392E-17 -3.63870177248799E-18
-5.11770912305424E-02 1.50641760799392E-17 3.63870177248799E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.60593821074881E-01 9.03850564796355E-17 2.18322106349279E-17
4.60593821074881E-01 -9.03850564796355E-17 -2.18322106349279E-17
Total energy (etotal) [Ha]= -1.12109626044740E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 52, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1260822450066 -1.126E+00 4.477E-11 4.128E-02 1.608E-03 4.957E-02
ETOT 2 -1.1261361083339 -5.386E-05 2.464E-13 1.426E-02 1.232E-03 4.834E-02
ETOT 3 -1.1261576214598 -2.151E-05 1.108E-08 2.941E-04 1.490E-03 4.685E-02
ETOT 4 -1.1261578760072 -2.545E-07 6.851E-10 5.863E-07 3.129E-04 4.716E-02
ETOT 5 -1.1261578764915 -4.843E-10 1.394E-13 1.365E-07 6.826E-06 4.715E-02
ETOT 6 -1.1261578765109 -1.938E-11 4.495E-15 3.878E-09 2.087E-07 4.715E-02
ETOT 7 -1.1261578765242 -1.328E-11 4.761E-15 2.547E-11 1.301E-06 4.715E-02
ETOT 8 -1.1261578765242 -1.510E-14 3.923E-18 2.924E-13 3.984E-08 4.715E-02
ETOT 9 -1.1261578765242 1.776E-15 2.500E-19 3.749E-14 9.197E-09 4.715E-02
ETOT 10 -1.1261578765242 -7.550E-15 1.489E-20 4.613E-16 6.456E-10 4.715E-02
ETOT 11 -1.1261578765242 -8.438E-15 2.365E-22 2.762E-17 1.034E-10 4.715E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 1.034E-10 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.57960331E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.21926640E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.21926640E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 52, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -8.438E-15, res2: 2.762E-17, residm: 2.365E-22, diffor: 1.034E-10, }
etotal : -1.12615788E+00
entropy : 0.00000000E+00
fermie : -3.52856139E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.57960331E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.21926640E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.21926640E-04, ]
pressure_GPa: -1.6690E+01
xred :
- [ -1.0542E-01, -2.5107E-18, -6.0645E-19, H]
- [ 1.0542E-01, 2.5107E-18, 6.0645E-19, H]
cartesian_forces: # hartree/bohr
- [ 4.71542535E-02, 1.33124551E-18, 1.76379119E-17, ]
- [ -4.71542535E-02, -1.33124551E-18, -1.76379119E-17, ]
force_length_stats: {min: 4.71542535E-02, max: 4.71542535E-02, mean: 4.71542535E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.04686649
2 2.00000 1.04686649
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.48822908769458E-01 -1.50641760799392E-17 -3.63870177248799E-18
9.48822908769458E-01 1.50641760799392E-17 3.63870177248799E-18
Reduced coordinates (xred)
-1.05424767641051E-01 -2.51069601332321E-18 -6.06450295414665E-19
1.05424767641051E-01 2.51069601332321E-18 6.06450295414665E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.71543E-02 2.72245E-02 (free atoms)
4.71542535496997E-02 1.33124551489455E-18 1.76379118523041E-17
-4.71542535496997E-02 -1.33124551489458E-18 -1.76379118523041E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.24388281947297E-01 -7.98747308936732E-18 -1.05827471113824E-16
4.24388281947297E-01 7.98747308936747E-18 1.05827471113824E-16
Total energy (etotal) [Ha]= -1.12615787652419E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.06162E-03
Relative =-4.50471E-03
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 52, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1346051061852 -1.135E+00 5.915E-11 4.000E-01 4.238E-02 4.772E-03
ETOT 2 -1.1351693570366 -5.643E-04 4.906E-12 1.388E-01 3.451E-03 1.321E-03
ETOT 3 -1.1354026179040 -2.333E-04 6.352E-07 2.554E-03 4.428E-03 3.107E-03
ETOT 4 -1.1354054555876 -2.838E-06 7.478E-09 4.159E-05 1.120E-03 1.988E-03
ETOT 5 -1.1354055620272 -1.064E-07 1.610E-10 3.973E-06 9.255E-05 2.080E-03
ETOT 6 -1.1354055659225 -3.895E-09 9.748E-13 2.589E-08 2.549E-05 2.106E-03
ETOT 7 -1.1354055659701 -4.763E-11 1.458E-13 4.791E-10 2.875E-06 2.103E-03
ETOT 8 -1.1354055659703 -1.810E-13 2.333E-15 6.459E-11 3.759E-07 2.103E-03
ETOT 9 -1.1354055659705 -2.229E-13 5.273E-16 1.687E-13 1.636E-07 2.103E-03
ETOT 10 -1.1354055659705 1.821E-14 1.165E-18 7.668E-15 7.016E-09 2.103E-03
ETOT 11 -1.1354055659705 -1.310E-14 6.621E-20 5.333E-16 1.539E-09 2.103E-03
ETOT 12 -1.1354055659705 4.885E-15 2.233E-22 6.028E-17 1.010E-10 2.103E-03
ETOT 13 -1.1354055659705 -8.882E-16 1.554E-23 1.450E-19 3.683E-11 2.103E-03
At SCF step 13, forces are converged :
for the second time, max diff in force= 3.683E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.00547791E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.45784305E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.45784305E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 52, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -8.882E-16, res2: 1.450E-19, residm: 1.554E-23, diffor: 3.683E-11, }
etotal : -1.13540557E+00
entropy : 0.00000000E+00
fermie : -3.75588651E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.00547791E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.45784305E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.45784305E-04, ]
pressure_GPa: -1.3652E+01
xred :
- [ -8.7475E-02, 2.2148E-18, 1.2531E-17, H]
- [ 8.7475E-02, -2.2148E-18, -1.2531E-17, H]
cartesian_forces: # hartree/bohr
- [ -2.10296412E-03, -3.53764924E-18, -1.92546226E-17, ]
- [ 2.10296412E-03, 3.53764924E-18, 1.92546226E-17, ]
force_length_stats: {min: 2.10296412E-03, max: 2.10296412E-03, mean: 2.10296412E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26847254
2 2.00000 1.26847254
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.87272403410164E-01 1.32890751698788E-17 7.51887464041706E-17
7.87272403410164E-01 -1.32890751698788E-17 -7.51887464041706E-17
Reduced coordinates (xred)
-8.74747114900183E-02 2.21484586164646E-18 1.25314577340284E-17
8.74747114900183E-02 -2.21484586164646E-18 -1.25314577340284E-17
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.10296E-03 1.21415E-03 (free atoms)
-2.10296412341687E-03 -3.53764924428159E-18 -1.92546226349070E-17
2.10296412341687E-03 3.53764924428161E-18 1.92546226349069E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.89266771107518E-02 2.12258954656895E-17 1.15527735809442E-16
-1.89266771107518E-02 -2.12258954656897E-17 -1.15527735809442E-16
Total energy (etotal) [Ha]= -1.13540556597049E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.24769E-03
Relative =-8.17814E-03
--- Iteration: (4/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 52, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354131578267 -1.135E+00 2.412E-12 1.295E-04 2.057E-03 4.632E-05
ETOT 2 -1.1354132889303 -1.311E-07 1.448E-15 4.927E-05 5.193E-05 5.610E-06
ETOT 3 -1.1354133401745 -5.124E-08 2.292E-10 1.329E-06 6.166E-05 6.727E-05
ETOT 4 -1.1354133418362 -1.662E-09 2.247E-12 1.933E-09 2.102E-05 4.625E-05
ETOT 5 -1.1354133418363 -8.171E-14 2.961E-17 1.055E-09 1.434E-07 4.611E-05
ETOT 6 -1.1354133418364 -8.882E-14 1.209E-17 6.757E-12 4.929E-08 4.606E-05
ETOT 7 -1.1354133418364 -1.776E-14 3.477E-17 1.653E-13 5.120E-08 4.601E-05
ETOT 8 -1.1354133418364 1.199E-14 7.299E-21 4.467E-16 1.526E-09 4.601E-05
ETOT 9 -1.1354133418364 -2.509E-14 8.727E-24 5.000E-17 1.302E-11 4.601E-05
ETOT 10 -1.1354133418364 3.775E-15 1.247E-23 2.259E-19 3.287E-11 4.601E-05
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.287E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11672878E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44792524E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44792524E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 52, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 3.775E-15, res2: 2.259E-19, residm: 1.247E-23, diffor: 3.287E-11, }
etotal : -1.13541334E+00
entropy : 0.00000000E+00
fermie : -3.74978442E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.11672878E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44792524E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44792524E-04, ]
pressure_GPa: -1.3742E+01
xred :
- [ -8.7897E-02, 1.5953E-18, 9.3307E-18, H]
- [ 8.7897E-02, -1.5953E-18, -9.3307E-18, H]
cartesian_forces: # hartree/bohr
- [ 4.60067702E-05, 8.95841787E-19, -6.34779637E-18, ]
- [ -4.60067702E-05, -8.95841787E-19, 6.34779637E-18, ]
force_length_stats: {min: 4.60067702E-05, max: 4.60067702E-05, mean: 4.60067702E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26562710
2 2.00000 1.26562710
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.91072620268077E-01 9.57187644208595E-18 5.59843562716367E-17
7.91072620268077E-01 -9.57187644208594E-18 -5.59843562716367E-17
Reduced coordinates (xred)
-8.78969578075641E-02 1.59531274034766E-18 9.33072604527278E-18
8.78969578075641E-02 -1.59531274034766E-18 -9.33072604527278E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.60068E-05 2.65620E-05 (free atoms)
4.60067701961714E-05 8.95841786523662E-19 -6.34779637296591E-18
-4.60067701961714E-05 -8.95841786523662E-19 6.34779637296591E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.14060931765542E-04 -5.37505071914197E-18 3.80867782377955E-17
4.14060931765542E-04 5.37505071914197E-18 -3.80867782377955E-17
Total energy (etotal) [Ha]= -1.13541334183644E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.77587E-06
Relative =-6.84851E-06
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 4.6007E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.472E-24; max= 12.472E-24
reduced coordinates (array xred) for 2 atoms
-0.087896957808 0.000000000000 0.000000000000
0.087896957808 -0.000000000000 -0.000000000000
rms dE/dt= 2.3906E-04; max dE/dt= 4.1406E-04; dE/dt below (all hartree)
1 -0.000414060932 -0.000000000000 0.000000000000
2 0.000414060932 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.41861760098544 0.00000000000000 0.00000000000000
2 0.41861760098544 -0.00000000000000 -0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00004600677020 0.00000000000000 -0.00000000000000
2 -0.00004600677020 -0.00000000000000 0.00000000000000
frms,max,avg= 2.6562021E-05 4.6006770E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00236576304430 0.00000000000000 -0.00000000000000
2 -0.00236576304430 -0.00000000000000 0.00000000000000
frms,max,avg= 1.3658739E-03 2.3657630E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS52_EIG
Fermi (or HOMO) energy (hartree) = -0.37498 Average Vxc (hartree)= -0.16395
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37498
Fermi (or HOMO) energy (eV) = -10.20368 Average Vxc (eV)= -4.46141
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.20368
--- !EnergyTerms
iteration_state : {dtset: 52, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.02077692525174E-01
hartree : 4.11502650080192E-01
xc : -5.64306873186914E-01
Ewald energy : -1.46363137083346E-01
psp_core : 5.18358393225783E-04
local_psp : -1.53884203256477E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13541334183644E+00
total_energy_eV : -3.08961682844768E+01
band_energy : -7.49956884822214E-01
...
rms coord change= 1.3403E-02 atom, delta coord (reduced):
1 0.023214153304 0.000000000000 0.000000000000
2 -0.023214153304 -0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.11672878E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44792524E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44792524E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3742E+01 GPa]
- sigma(1 1)= 3.28552894E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89704478E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89704478E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 61 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 61, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 52.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS52_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/2) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 61, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1029639612781 -1.103E+00 2.770E-08 2.883E+00 1.974E-02 1.974E-02
ETOT 2 -1.1086327006198 -5.669E-03 1.969E-11 7.845E-01 1.594E-02 3.568E-02
ETOT 3 -1.1106825690691 -2.050E-03 1.342E-06 2.325E-03 1.582E-02 5.150E-02
ETOT 4 -1.1106823101287 2.589E-07 2.757E-09 6.272E-04 7.419E-04 5.224E-02
ETOT 5 -1.1106837961234 -1.486E-06 8.100E-10 1.313E-06 4.605E-04 5.178E-02
ETOT 6 -1.1106837983221 -2.199E-09 1.370E-12 1.561E-07 2.244E-05 5.176E-02
ETOT 7 -1.1106837983724 -5.028E-11 2.135E-13 1.500E-10 1.661E-06 5.176E-02
ETOT 8 -1.1106837983728 -4.325E-13 2.664E-16 1.012E-10 2.786E-07 5.176E-02
ETOT 9 -1.1106837983729 -6.728E-14 3.677E-17 1.209E-12 7.442E-08 5.176E-02
ETOT 10 -1.1106837983729 1.554E-15 3.821E-19 1.130E-13 7.810E-09 5.176E-02
ETOT 11 -1.1106837983729 -4.663E-15 1.764E-20 3.516E-16 2.359E-09 5.176E-02
ETOT 12 -1.1106837983729 6.217E-15 1.107E-22 4.457E-17 1.043E-10 5.176E-02
ETOT 13 -1.1106837983729 2.220E-16 6.418E-24 5.096E-19 8.270E-12 5.176E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 8.270E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.38701319E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.23119250E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.23119250E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 61, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 2.220E-16, res2: 5.096E-19, residm: 6.418E-24, diffor: 8.270E-12, }
etotal : -1.11068380E+00
entropy : 0.00000000E+00
fermie : -3.36928979E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.38701319E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.23119250E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.23119250E-04, ]
pressure_GPa: -1.8486E+01
xred :
- [ -1.2222E-01, 0.0000E+00, 0.0000E+00, H]
- [ 1.2222E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 5.17576101E-02, -1.26493445E-17, -5.05436840E-18, ]
- [ -5.17576101E-02, 1.26493445E-17, 5.05436840E-18, ]
force_length_stats: {min: 5.17576101E-02, max: 5.17576101E-02, mean: 5.17576101E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.94640703
2 2.00000 0.94640703
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.10000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.10000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.22222222222222E-01 0.00000000000000E+00 0.00000000000000E+00
1.22222222222222E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.17576E-02 2.98823E-02 (free atoms)
5.17576101034057E-02 -1.26493445134221E-17 -5.05436840113513E-18
-5.17576101034057E-02 1.26493445134221E-17 5.05436840113513E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.65818490930651E-01 7.58960670805323E-17 3.03262104068108E-17
4.65818490930651E-01 -7.58960670805326E-17 -3.03262104068108E-17
Total energy (etotal) [Ha]= -1.11068379837290E+00
--- Iteration: (2/2) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 61, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1160241604992 -1.116E+00 8.607E-12 3.360E-02 2.579E-03 5.434E-02
ETOT 2 -1.1160675133266 -4.335E-05 2.104E-13 1.142E-02 1.026E-03 5.331E-02
ETOT 3 -1.1160851120168 -1.760E-05 1.195E-08 2.082E-04 1.222E-03 5.209E-02
ETOT 4 -1.1160852699897 -1.580E-07 6.986E-11 4.798E-07 2.696E-04 5.236E-02
ETOT 5 -1.1160852703280 -3.383E-10 2.971E-13 1.146E-07 7.437E-06 5.235E-02
ETOT 6 -1.1160852703592 -3.112E-11 8.898E-15 9.451E-10 7.345E-07 5.235E-02
ETOT 7 -1.1160852703613 -2.102E-12 1.408E-15 1.868E-11 5.477E-07 5.235E-02
ETOT 8 -1.1160852703613 -2.354E-14 7.758E-18 4.254E-14 4.141E-08 5.235E-02
ETOT 9 -1.1160852703613 1.132E-14 1.210E-19 1.700E-14 1.867E-09 5.235E-02
ETOT 10 -1.1160852703613 -1.554E-15 2.605E-21 8.163E-17 4.976E-10 5.235E-02
ETOT 11 -1.1160852703613 -5.329E-15 1.370E-23 6.380E-18 4.578E-11 5.235E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 4.578E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.88885456E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.21099586E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.21099586E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 61, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -5.329E-15, res2: 6.380E-18, residm: 1.370E-23, diffor: 4.578E-11, }
etotal : -1.11608527E+00
entropy : 0.00000000E+00
fermie : -3.41865744E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.88885456E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.21099586E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.21099586E-04, ]
pressure_GPa: -1.7957E+01
xred :
- [ -1.1647E-01, -2.1082E-18, -8.4239E-19, H]
- [ 1.1647E-01, 2.1082E-18, 8.4239E-19, H]
cartesian_forces: # hartree/bohr
- [ 5.23511184E-02, 8.39852386E-19, -2.67185737E-17, ]
- [ -5.23511184E-02, -8.39852386E-19, 2.67185737E-17, ]
force_length_stats: {min: 5.23511184E-02, max: 5.23511184E-02, mean: 5.23511184E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97287438
2 2.00000 0.97287438
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.04824238989659E+00 -1.26493445134221E-17 -5.05436840113513E-18
1.04824238989659E+00 1.26493445134221E-17 5.05436840113513E-18
Reduced coordinates (xred)
-1.16471376655177E-01 -2.10822408557035E-18 -8.42394733522522E-19
1.16471376655177E-01 2.10822408557035E-18 8.42394733522522E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.23511E-02 3.02249E-02 (free atoms)
5.23511183860575E-02 8.39852385866426E-19 -2.67185737411367E-17
-5.23511183860575E-02 -8.39852385866426E-19 2.67185737411367E-17
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.71160065474517E-01 -5.03911431519856E-18 1.60311442446820E-16
4.71160065474517E-01 5.03911431519856E-18 -1.60311442446820E-16
Total energy (etotal) [Ha]= -1.11608527036128E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.40147E-03
Relative =-4.85140E-03
fconv : WARNING -
ntime= 2 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 5.2351E-02 > tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.696E-24; max= 13.696E-24
reduced coordinates (array xred) for 2 atoms
-0.116471376655 -0.000000000000 -0.000000000000
0.116471376655 0.000000000000 0.000000000000
rms dE/dt= 2.7202E-01; max dE/dt= 4.7116E-01; dE/dt below (all hartree)
1 -0.471160065475 0.000000000000 0.000000000000
2 0.471160065475 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.55470598181119 -0.00000000000000 -0.00000000000000
2 0.55470598181119 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.05235111838606 0.00000000000000 -0.00000000000000
2 -0.05235111838606 -0.00000000000000 0.00000000000000
frms,max,avg= 3.0224932E-02 5.2351118E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 2.69200251783148 0.00000000000000 -0.00000000000000
2 -2.69200251783148 -0.00000000000000 0.00000000000000
frms,max,avg= 1.5542284E+00 2.6920025E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS61_EIG
Fermi (or HOMO) energy (hartree) = -0.34187 Average Vxc (hartree)= -0.17777
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.34187
Fermi (or HOMO) energy (eV) = -9.30264 Average Vxc (eV)= -4.83730
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.30264
--- !EnergyTerms
iteration_state : {dtset: 61, itime: 2, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.21821616797556E-01
hartree : 2.84186444482299E-01
xc : -5.02705939938812E-01
Ewald energy : -3.01198106660571E-01
psp_core : 5.18358393225783E-04
local_psp : -1.11870764343498E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.11608527036128E+00
total_energy_eV : -3.03702247122928E+01
band_energy : -6.83731487123019E-01
...
rms coord change= 3.3203E-03 atom, delta coord (reduced):
1 0.005750845567 -0.000000000000 -0.000000000000
2 -0.005750845567 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.88885456E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.21099586E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.21099586E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7957E+01 GPa]
- sigma(1 1)= 1.73256054E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.82733776E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.82733776E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 62 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 62, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 61.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.2400000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.934802 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS61_WFK
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 62, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1105127014324 -1.111E+00 1.538E-11 7.101E-02 4.709E-02 4.709E-02
ETOT 2 -1.1106350102415 -1.223E-04 3.904E-12 2.109E-02 2.187E-03 4.928E-02
ETOT 3 -1.1106837655529 -4.876E-05 3.024E-08 3.888E-05 2.519E-03 5.180E-02
ETOT 4 -1.1106837940697 -2.852E-08 7.951E-12 2.534E-06 1.630E-05 5.178E-02
ETOT 5 -1.1106837983192 -4.250E-09 1.898E-12 4.900E-08 2.062E-05 5.176E-02
ETOT 6 -1.1106837983718 -5.261E-11 1.623E-14 5.278E-10 1.865E-06 5.176E-02
ETOT 7 -1.1106837983728 -1.065E-12 7.873E-16 5.432E-11 4.382E-07 5.176E-02
ETOT 8 -1.1106837983729 -6.706E-14 2.600E-17 8.968E-14 7.623E-08 5.176E-02
ETOT 9 -1.1106837983729 -5.551E-15 6.561E-20 9.664E-15 3.416E-09 5.176E-02
ETOT 10 -1.1106837983729 3.997E-15 2.221E-22 7.427E-17 5.811E-11 5.176E-02
ETOT 11 -1.1106837983729 8.660E-15 1.849E-24 7.889E-19 2.154E-11 5.176E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 2.154E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.38701319E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.23119250E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.23119250E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 62, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 8.660E-15, res2: 7.889E-19, residm: 1.849E-24, diffor: 2.154E-11, }
etotal : -1.11068380E+00
entropy : 0.00000000E+00
fermie : -3.36928979E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.38701319E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.23119250E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.23119250E-04, ]
pressure_GPa: -1.8486E+01
xred :
- [ -1.2222E-01, 0.0000E+00, 0.0000E+00, H]
- [ 1.2222E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 5.17576101E-02, 1.34142083E-17, -5.05771056E-18, ]
- [ -5.17576101E-02, -1.34142083E-17, 5.05771056E-18, ]
force_length_stats: {min: 5.17576101E-02, max: 5.17576101E-02, mean: 5.17576101E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.94640703
2 2.00000 0.94640703
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.10000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.10000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.22222222222222E-01 0.00000000000000E+00 0.00000000000000E+00
1.22222222222222E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.17576E-02 2.98823E-02 (free atoms)
5.17576101029317E-02 1.34142082535892E-17 -5.05771056427519E-18
-5.17576101029317E-02 -1.34142082535892E-17 5.05771056427519E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.65818490926386E-01 -8.04852495215352E-17 3.03462633856511E-17
4.65818490926386E-01 8.04852495215352E-17 -3.03462633856511E-17
Total energy (etotal) [Ha]= -1.11068379837290E+00
--- Iteration: (2/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 62, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1160241604991 -1.116E+00 8.607E-12 3.360E-02 2.579E-03 5.434E-02
ETOT 2 -1.1160675133266 -4.335E-05 2.104E-13 1.142E-02 1.026E-03 5.331E-02
ETOT 3 -1.1160851120168 -1.760E-05 1.195E-08 2.082E-04 1.222E-03 5.209E-02
ETOT 4 -1.1160852699897 -1.580E-07 6.986E-11 4.798E-07 2.696E-04 5.236E-02
ETOT 5 -1.1160852703280 -3.383E-10 2.971E-13 1.146E-07 7.437E-06 5.235E-02
ETOT 6 -1.1160852703591 -3.112E-11 8.898E-15 9.451E-10 7.345E-07 5.235E-02
ETOT 7 -1.1160852703612 -2.093E-12 1.408E-15 1.868E-11 5.477E-07 5.235E-02
ETOT 8 -1.1160852703612 -2.753E-14 7.758E-18 4.254E-14 4.141E-08 5.235E-02
ETOT 9 -1.1160852703612 6.661E-16 1.210E-19 1.700E-14 1.867E-09 5.235E-02
ETOT 10 -1.1160852703612 1.044E-14 2.605E-21 8.163E-17 4.976E-10 5.235E-02
ETOT 11 -1.1160852703612 3.553E-15 1.370E-23 6.380E-18 4.578E-11 5.235E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 4.578E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.88885456E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.21099586E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.21099586E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 62, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 3.553E-15, res2: 6.380E-18, residm: 1.370E-23, diffor: 4.578E-11, }
etotal : -1.11608527E+00
entropy : 0.00000000E+00
fermie : -3.41865744E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.88885456E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.21099586E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.21099586E-04, ]
pressure_GPa: -1.7957E+01
xred :
- [ -1.1647E-01, 2.2357E-18, -8.4295E-19, H]
- [ 1.1647E-01, -2.2357E-18, 8.4295E-19, H]
cartesian_forces: # hartree/bohr
- [ 5.23511184E-02, -1.28918256E-17, 4.15434497E-18, ]
- [ -5.23511184E-02, 1.28918256E-17, -4.15434497E-18, ]
force_length_stats: {min: 5.23511184E-02, max: 5.23511184E-02, mean: 5.23511184E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97287438
2 2.00000 0.97287438
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.04824238989707E+00 1.34142082535892E-17 -5.05771056427519E-18
1.04824238989707E+00 -1.34142082535892E-17 5.05771056427519E-18
Reduced coordinates (xred)
-1.16471376655230E-01 2.23570137559820E-18 -8.42951760712531E-19
1.16471376655230E-01 -2.23570137559820E-18 8.42951760712531E-19
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.23511E-02 3.02249E-02 (free atoms)
5.23511183860604E-02 -1.28918256323624E-17 4.15434497193174E-18
-5.23511183860604E-02 1.28918256323624E-17 -4.15434497193174E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.71160065474544E-01 7.73509537941744E-17 -2.49260698315905E-17
4.71160065474544E-01 -7.73509537941744E-17 2.49260698315905E-17
Total energy (etotal) [Ha]= -1.11608527036122E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.40147E-03
Relative =-4.85140E-03
--- Iteration: (3/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 62, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1238925275011 -1.124E+00 1.236E-11 8.666E-02 4.369E-04 5.279E-02
ETOT 2 -1.1240075935300 -1.151E-04 5.653E-13 2.967E-02 1.773E-03 5.102E-02
ETOT 3 -1.1240540142255 -4.642E-05 2.576E-08 5.704E-04 2.158E-03 4.886E-02
ETOT 4 -1.1240544995138 -4.853E-07 1.424E-09 2.101E-06 4.498E-04 4.931E-02
ETOT 5 -1.1240545025348 -3.021E-09 8.762E-13 3.539E-07 1.584E-05 4.929E-02
ETOT 6 -1.1240545025606 -2.579E-11 4.225E-14 7.577E-09 2.540E-06 4.929E-02
ETOT 7 -1.1240545025857 -2.508E-11 9.344E-15 5.116E-11 1.730E-06 4.929E-02
ETOT 8 -1.1240545025858 -4.130E-14 1.040E-17 5.151E-13 7.148E-08 4.929E-02
ETOT 9 -1.1240545025858 6.661E-16 5.511E-19 2.975E-14 1.363E-08 4.929E-02
ETOT 10 -1.1240545025858 -9.326E-15 7.210E-21 5.486E-16 2.578E-10 4.929E-02
ETOT 11 -1.1240545025858 1.177E-14 9.672E-23 7.300E-17 7.501E-11 4.929E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 7.501E-11 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.91274031E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.21067813E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.21067813E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 62, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 1.177E-14, res2: 7.300E-17, residm: 9.672E-23, diffor: 7.501E-11, }
etotal : -1.12405450E+00
entropy : 0.00000000E+00
fermie : -3.50267077E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.91274031E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.21067813E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.21067813E-04, ]
pressure_GPa: -1.7000E+01
xred :
- [ -1.0785E-01, -8.3104E-18, 2.8390E-18, H]
- [ 1.0785E-01, 8.3104E-18, -2.8390E-18, H]
cartesian_forces: # hartree/bohr
- [ 4.92903264E-02, 1.87772695E-17, 7.54134641E-18, ]
- [ -4.92903264E-02, -1.87772695E-17, -7.54134641E-18, ]
force_length_stats: {min: 4.92903264E-02, max: 4.92903264E-02, mean: 4.92903264E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.03266945
2 2.00000 1.03266945
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.70605974742670E-01 -4.98625714751892E-17 1.70342345209773E-17
9.70605974742670E-01 4.98625714751892E-17 -1.70342345209773E-17
Reduced coordinates (xred)
-1.07845108304741E-01 -8.31042857919820E-18 2.83903908682954E-18
1.07845108304741E-01 8.31042857919820E-18 -2.83903908682954E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.92903E-02 2.84578E-02 (free atoms)
4.92903263574525E-02 1.87772694830295E-17 7.54134640791825E-18
-4.92903263574525E-02 -1.87772694830295E-17 -7.54134640791825E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.43612937217073E-01 -1.12663616898177E-16 -4.52480784475095E-17
4.43612937217073E-01 1.12663616898177E-16 4.52480784475095E-17
Total energy (etotal) [Ha]= -1.12405450258576E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.96923E-03
Relative =-7.11494E-03
--- Iteration: (4/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 62, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1345093798091 -1.135E+00 8.388E-11 4.694E-01 3.797E-02 1.132E-02
ETOT 2 -1.1351231098372 -6.137E-04 4.803E-12 1.658E-01 3.582E-03 7.735E-03
ETOT 3 -1.1353762345691 -2.531E-04 7.229E-07 3.266E-03 4.653E-03 3.082E-03
ETOT 4 -1.1353800828387 -3.848E-06 9.505E-09 4.876E-05 1.254E-03 4.336E-03
ETOT 5 -1.1353802106889 -1.279E-07 2.150E-10 4.149E-06 1.034E-04 4.232E-03
ETOT 6 -1.1353802146953 -4.006E-09 1.150E-12 3.518E-08 2.686E-05 4.206E-03
ETOT 7 -1.1353802147907 -9.543E-11 2.036E-13 7.301E-10 3.776E-06 4.209E-03
ETOT 8 -1.1353802147905 2.340E-13 1.077E-15 8.808E-11 2.001E-07 4.209E-03
ETOT 9 -1.1353802147908 -2.873E-13 7.033E-16 9.724E-14 1.822E-07 4.209E-03
ETOT 10 -1.1353802147908 1.021E-14 2.127E-19 2.608E-14 1.189E-09 4.209E-03
ETOT 11 -1.1353802147908 -7.994E-15 2.790E-20 1.078E-15 7.240E-10 4.209E-03
ETOT 12 -1.1353802147908 4.663E-15 6.442E-22 5.994E-17 2.020E-10 4.209E-03
At SCF step 12, forces are converged :
for the second time, max diff in force= 2.020E-10 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.33766903E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.42853571E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.42853571E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 62, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: 4.663E-15, res2: 5.994E-17, residm: 6.442E-22, diffor: 2.020E-10, }
etotal : -1.13538021E+00
entropy : 0.00000000E+00
fermie : -3.73752398E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.33766903E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.42853571E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.42853571E-04, ]
pressure_GPa: -1.3921E+01
xred :
- [ -8.8753E-02, -3.8454E-18, 8.9575E-18, H]
- [ 8.8753E-02, 3.8454E-18, -8.9575E-18, H]
cartesian_forces: # hartree/bohr
- [ 4.20929267E-03, 7.45216028E-18, 7.78427536E-18, ]
- [ -4.20929267E-03, -7.45216028E-18, -7.78427536E-18, ]
force_length_stats: {min: 4.20929267E-03, max: 4.20929267E-03, mean: 4.20929267E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.25985617
2 2.00000 1.25985617
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.98779857739968E-01 -2.30721371704470E-17 5.37449368479858E-17
7.98779857739968E-01 2.30721371704470E-17 -5.37449368479858E-17
Reduced coordinates (xred)
-8.87533175266632E-02 -3.84535619507450E-18 8.95748947466430E-18
8.87533175266632E-02 3.84535619507450E-18 -8.95748947466430E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.20929E-03 2.43024E-03 (free atoms)
4.20929267367749E-03 7.45216027607315E-18 7.78427535682090E-18
-4.20929267367749E-03 -7.45216027607315E-18 -7.78427535682090E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.78836340630974E-02 -4.47129616564389E-17 -4.67056521409254E-17
3.78836340630974E-02 4.47129616564389E-17 4.67056521409254E-17
Total energy (etotal) [Ha]= -1.13538021479076E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.13257E-02
Relative =-1.00253E-02
--- Iteration: (5/8) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 62, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1354111330901 -1.135E+00 1.674E-11 9.907E-04 3.952E-03 2.571E-04
ETOT 2 -1.1354126932639 -1.560E-06 9.949E-15 3.319E-04 1.988E-04 5.830E-05
ETOT 3 -1.1354133134789 -6.202E-07 1.846E-09 5.903E-06 2.286E-04 1.703E-04
ETOT 4 -1.1354133187981 -5.319E-09 4.879E-12 1.170E-08 4.743E-05 1.229E-04
ETOT 5 -1.1354133187980 7.239E-14 5.062E-17 5.861E-09 8.187E-08 1.228E-04
ETOT 6 -1.1354133187994 -1.401E-12 3.524E-15 2.552E-11 3.600E-07 1.224E-04
ETOT 7 -1.1354133187994 -9.992E-15 2.453E-18 1.225E-12 5.156E-08 1.224E-04
ETOT 8 -1.1354133187994 -1.421E-14 1.425E-20 1.488E-15 2.516E-09 1.224E-04
ETOT 9 -1.1354133187994 8.660E-15 8.678E-22 2.381E-16 3.138E-10 1.224E-04
ETOT 10 -1.1354133187994 -1.332E-15 9.075E-24 8.422E-19 3.952E-12 1.224E-04
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.952E-12 < toldff= 1.000E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10794599E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44870455E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44870455E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 62, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 9.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.2400000E+02
convergence: {deltae: -1.332E-15, res2: 8.422E-19, residm: 9.075E-24, diffor: 3.952E-12, }
etotal : -1.13541332E+00
entropy : 0.00000000E+00
fermie : -3.75026787E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.10794599E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.44870455E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.44870455E-04, ]
pressure_GPa: -1.3735E+01
xred :
- [ -8.7863E-02, -2.6064E-18, 1.0373E-17, H]
- [ 8.7863E-02, 2.6064E-18, -1.0373E-17, H]
cartesian_forces: # hartree/bohr
- [ -1.22372260E-04, 1.12639253E-17, -7.40455547E-18, ]
- [ 1.22372260E-04, -1.12639253E-17, 7.40455547E-18, ]
force_length_stats: {min: 1.22372260E-04, max: 1.22372260E-04, mean: 1.22372260E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26585318
2 2.00000 1.26585318
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.90770686013826E-01 -1.56386056612472E-17 6.22383675845587E-17
7.90770686013826E-01 1.56386056612473E-17 -6.22383675845587E-17
Reduced coordinates (xred)
-8.78634095570918E-02 -2.60643427687454E-18 1.03730612640931E-17
8.78634095570918E-02 2.60643427687454E-18 -1.03730612640931E-17
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22372E-04 7.06517E-05 (free atoms)
-1.22372259883307E-04 1.12639253278868E-17 -7.40455546534007E-18
1.22372259883307E-04 -1.12639253278868E-17 7.40455546534007E-18
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.10135033894976E-03 -6.75835519673206E-17 4.44273327920404E-17
-1.10135033894976E-03 6.75835519673206E-17 -4.44273327920404E-17
Total energy (etotal) [Ha]= -1.13541331879943E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.31040E-05
Relative =-2.91563E-05
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 1.2237E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.752E-25; max= 90.752E-25
reduced coordinates (array xred) for 2 atoms
-0.087863409557 -0.000000000000 0.000000000000
0.087863409557 0.000000000000 -0.000000000000
rms dE/dt= 6.3586E-04; max dE/dt= 1.1014E-03; dE/dt below (all hartree)
1 0.001101350339 -0.000000000000 -0.000000000000
2 -0.001101350339 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.41845782425960 -0.00000000000000 0.00000000000000
2 0.41845782425960 0.00000000000000 -0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00012237225988 0.00000000000000 -0.00000000000000
2 0.00012237225988 -0.00000000000000 0.00000000000000
frms,max,avg= 7.0651657E-05 1.2237226E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00629263408069 0.00000000000000 -0.00000000000000
2 0.00629263408069 -0.00000000000000 0.00000000000000
frms,max,avg= 3.6330540E-03 6.2926341E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 6.000000000000 6.000000000000 bohr
= 4.762594877310 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t48o_DS62_EIG
Fermi (or HOMO) energy (hartree) = -0.37503 Average Vxc (hartree)= -0.16394
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37503
Fermi (or HOMO) energy (eV) = -10.20500 Average Vxc (eV)= -4.46091
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.20500
--- !EnergyTerms
iteration_state : {dtset: 62, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.02343567270611E-01
hartree : 4.11674238015667E-01
xc : -5.64390738673945E-01
Ewald energy : -1.46121264965749E-01
psp_core : 5.18358393225783E-04
local_psp : -1.53943747883924E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.13541331879943E+00
total_energy_eV : -3.08961676576079E+01
band_energy : -7.50053574533624E-01
...
rms coord change= 1.9837E-02 atom, delta coord (reduced):
1 0.034358812665 -0.000000000000 0.000000000000
2 -0.034358812665 0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.10794599E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.44870455E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.44870455E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3735E+01 GPa]
- sigma(1 1)= 3.25968909E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89727406E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89727406E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.0000000000E+00 6.0000000000E+00 6.0000000000E+00 Bohr
amu 1.00794000E+00
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 4.00000000E+00 Hartree
enunit 2
etotal11 -1.1354132881E+00
etotal12 -1.1354133456E+00
etotal21 -1.1354132699E+00
etotal22 -1.1354132887E+00
etotal31 -1.1354133325E+00
etotal32 -1.1354133456E+00
etotal41 -1.1354133374E+00
etotal42 -1.1354133456E+00
etotal51 -1.1349331415E+00
etotal52 -1.1354133418E+00
etotal61 -1.1160852704E+00
etotal62 -1.1354133188E+00
fcart11 1.7898500464E-04 -5.7195557384E-18 1.1980138839E-17
-1.7898500464E-04 5.7195557384E-18 -1.1980138839E-17
fcart12 2.3329654093E-06 5.8590897685E-18 2.3558609736E-18
-2.3329654093E-06 -5.8590897685E-18 -2.3558609736E-18
fcart21 -2.0562192421E-04 1.9569404952E-17 2.4130225813E-17
2.0562192421E-04 -1.9569404952E-17 -2.4130225813E-17
fcart22 1.7803327100E-04 -1.1880705085E-17 -2.6046265581E-18
-1.7803327100E-04 1.1880705085E-17 2.6046265581E-18
fcart31 -8.5467803175E-05 6.2115993563E-19 9.0612468453E-18
8.5467803175E-05 -6.2115993563E-19 -9.0612468453E-18
fcart32 -3.7115912206E-07 2.4510321011E-17 7.5654546729E-19
3.7115912206E-07 -2.4510321011E-17 -7.5654546729E-19
fcart41 -6.7716469644E-05 4.4740262966E-18 -1.9226751510E-18
6.7716469644E-05 -4.4740262966E-18 1.9226751510E-18
fcart42 4.0426744905E-06 4.0322821183E-17 4.2150311071E-19
-4.0426744905E-06 -4.0322821183E-17 -4.2150311071E-19
fcart51 1.5084491773E-02 -3.3151618717E-17 -8.0419480076E-18
-1.5084491773E-02 3.3151618717E-17 8.0419480076E-18
fcart52 4.6006770196E-05 8.9584178652E-19 -6.3477963730E-18
-4.6006770196E-05 -8.9584178652E-19 6.3477963730E-18
fcart61 5.2351118386E-02 8.3985238587E-19 -2.6718573741E-17
-5.2351118386E-02 -8.3985238587E-19 2.6718573741E-17
fcart62 -1.2237225988E-04 1.1263925328E-17 -7.4045554653E-18
1.2237225988E-04 -1.1263925328E-17 7.4045554653E-18
- fftalg 512
getwfk -1
intxc 1
ionmov11 2
ionmov12 3
ionmov21 2
ionmov22 3
ionmov31 2
ionmov32 3
ionmov41 2
ionmov42 3
ionmov51 2
ionmov52 3
ionmov61 2
ionmov62 3
istwfk 2
jdtset 11 12 21 22 31 32 41 42 51 52
61 62
kptopt 0
P mkmem 1
natom 2
nband 1
ndtset 12
ngfft 18 12 12
nkpt 1
nstep 20
nsym 1
ntime11 8
ntime12 8
ntime21 8
ntime22 8
ntime31 8
ntime32 8
ntime41 8
ntime42 8
ntime51 8
ntime52 8
ntime61 2
ntime62 8
ntypat 1
occ 2.000000
optforces 1
spgroup 1
strten11 1.1236731119E-04 6.4473095136E-04 6.4473095133E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 1.1144496177E-04 6.4481274134E-04 6.4481274132E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 1.1036078326E-04 6.4490897133E-04 6.4490897131E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 1.1236233858E-04 6.4473139217E-04 6.4473139214E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten31 1.1098699797E-04 6.4485337768E-04 6.4485337766E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten32 1.1143085258E-04 6.4481399302E-04 6.4481399300E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten41 1.1107956289E-04 6.4484516275E-04 6.4484516273E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten42 1.1145388259E-04 6.4481194991E-04 6.4481194989E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten51 1.9550004317E-04 6.3767818750E-04 6.3767818748E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten52 1.1167287755E-04 6.4479252422E-04 6.4479252420E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten61 5.8888545598E-04 6.2109958644E-04 6.2109958642E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten62 1.1079459902E-04 6.4487045491E-04 6.4487045488E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
toldff 1.00000000E-09
tolmxf 5.00000000E-04
typat 1 1
xangst11 -4.1874405740E-01 1.3766167777E-17 -2.0204799029E-17
4.1874405740E-01 -1.3766167777E-17 2.0204799029E-17
xangst12 -4.1857612154E-01 7.7289673682E-18 6.2274784491E-18
4.1857612154E-01 -7.7289673682E-18 -6.2274784491E-18
xangst21 -4.1837896928E-01 3.5468798215E-18 -4.2996889777E-18
4.1837896928E-01 -3.5468798215E-18 4.2996889777E-18
xangst22 -4.1874315150E-01 -9.7175366306E-19 1.0629098272E-17
4.1874315150E-01 9.7175366306E-19 -1.0629098272E-17
xangst31 -4.1849281048E-01 4.2950432763E-18 -9.3536390929E-19
4.1849281048E-01 -4.2950432763E-18 9.3536390929E-19
xangst32 -4.1857355414E-01 1.1318043990E-17 8.3904972748E-18
4.1857355414E-01 -1.1318043990E-17 -8.3904972748E-18
xangst41 -4.1850964568E-01 -1.6952635115E-18 1.8374628411E-17
4.1850964568E-01 1.6952635115E-18 -1.8374628411E-17
xangst42 -4.1857774485E-01 -3.5016073273E-17 4.0438646084E-18
4.1857774485E-01 3.5016073273E-17 -4.0438646084E-18
xangst51 -4.3474513912E-01 -1.5710812237E-17 -5.2150905118E-18
4.3474513912E-01 1.5710812237E-17 5.2150905118E-18
xangst52 -4.1861760099E-01 5.0652188566E-18 2.9625645377E-17
4.1861760099E-01 -5.0652188566E-18 -2.9625645377E-17
xangst61 -5.5470598181E-01 -6.6937448201E-18 -2.6746565617E-18
5.5470598181E-01 6.6937448201E-18 2.6746565617E-18
xangst62 -4.1845782426E-01 -8.2755936901E-18 3.2935125626E-17
4.1845782426E-01 8.2755936901E-18 -3.2935125626E-17
xcart11 -7.9131158826E-01 2.6014286998E-17 -3.8181536735E-17
7.9131158826E-01 -2.6014286998E-17 3.8181536735E-17
xcart12 -7.9099423548E-01 1.4605631616E-17 1.1768228767E-17
7.9099423548E-01 -1.4605631616E-17 -1.1768228767E-17
xcart21 -7.9062167170E-01 6.7026314889E-18 -8.1252346244E-18
7.9062167170E-01 -6.7026314889E-18 8.1252346244E-18
xcart22 -7.9130987635E-01 -1.8363482918E-18 2.0086084773E-17
7.9130987635E-01 1.8363482918E-18 -2.0086084773E-17
xcart31 -7.9083680039E-01 8.1164555211E-18 -1.7675816231E-18
7.9083680039E-01 -8.1164555211E-18 1.7675816231E-18
xcart32 -7.9098938379E-01 2.1388003501E-17 1.5855741968E-17
7.9098938379E-01 -2.1388003501E-17 -1.5855741968E-17
xcart41 -7.9086861431E-01 -3.2035837598E-18 3.4723015490E-17
7.9086861431E-01 3.2035837598E-18 -3.4723015490E-17
xcart42 -7.9099730309E-01 -6.6170788734E-17 7.6417966284E-18
7.9099730309E-01 6.6170788734E-17 -7.6417966284E-18
xcart51 -8.2154925055E-01 -2.9689132453E-17 -9.8550928255E-18
8.2154925055E-01 2.9689132453E-17 9.8550928255E-18
xcart52 -7.9107262027E-01 9.5718764421E-18 5.5984356272E-17
7.9107262027E-01 -9.5718764421E-18 -5.5984356272E-17
xcart61 -1.0482423899E+00 -1.2649344513E-17 -5.0543684011E-18
1.0482423899E+00 1.2649344513E-17 5.0543684011E-18
xcart62 -7.9077068601E-01 -1.5638605661E-17 6.2238367585E-17
7.9077068601E-01 1.5638605661E-17 -6.2238367585E-17
xred11 -8.7923509806E-02 4.3357144996E-18 -6.3635894559E-18
8.7923509806E-02 -4.3357144996E-18 6.3635894559E-18
xred12 -8.7888248387E-02 2.4342719360E-18 1.9613714612E-18
8.7888248387E-02 -2.4342719360E-18 -1.9613714612E-18
xred21 -8.7846852412E-02 1.1171052482E-18 -1.3542057707E-18
8.7846852412E-02 -1.1171052482E-18 1.3542057707E-18
xred22 -8.7923319594E-02 -3.0605804863E-19 3.3476807955E-18
8.7923319594E-02 3.0605804863E-19 -3.3476807955E-18
xred31 -8.7870755599E-02 1.3527425868E-18 -2.9459693719E-19
8.7870755599E-02 -1.3527425868E-18 2.9459693719E-19
xred32 -8.7887709310E-02 3.5646672502E-18 2.6426236614E-18
8.7887709310E-02 -3.5646672502E-18 -2.6426236614E-18
xred41 -8.7874290479E-02 -5.3393062664E-19 5.7871692483E-18
8.7874290479E-02 5.3393062664E-19 -5.7871692483E-18
xred42 -8.7888589233E-02 -1.1028464789E-17 1.2736327714E-18
8.7888589233E-02 1.1028464789E-17 -1.2736327714E-18
xred51 -9.1283250061E-02 -4.9481887422E-18 -1.6425154709E-18
9.1283250061E-02 4.9481887422E-18 1.6425154709E-18
xred52 -8.7896957808E-02 1.5953127403E-18 9.3307260453E-18
8.7896957808E-02 -1.5953127403E-18 -9.3307260453E-18
xred61 -1.1647137666E-01 -2.1082240856E-18 -8.4239473352E-19
1.1647137666E-01 2.1082240856E-18 8.4239473352E-19
xred62 -8.7863409557E-02 -2.6064342769E-18 1.0373061264E-17
8.7863409557E-02 2.6064342769E-18 -1.0373061264E-17
znucl 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= 8.1 wall= 8.3
================================================================================
Calculation completed.
.Delivered 592 WARNINGs and 129 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.1 wall= 8.3
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