mirror of https://github.com/abinit/abinit.git
4694 lines
216 KiB
Plaintext
4694 lines
216 KiB
Plaintext
|
|
.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 19h10 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t02/t02.abi
|
|
- output file -> t02.abo
|
|
- root for input files -> t02i
|
|
- root for output files -> t02o
|
|
|
|
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 2 mffmem = 1 mkmem = 1
|
|
mpw = 2629 nfft = 91125 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 27.939 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 2.
|
|
intxc = 0 ionmov = 1 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 2 mffmem = 1 mkmem = 1
|
|
mpw = 2629 nfft = 91125 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 27.939 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 3.
|
|
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 2 mffmem = 1 mkmem = 1
|
|
mpw = 2629 nfft = 91125 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 27.940 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 4.
|
|
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 2 mffmem = 1 mkmem = 1
|
|
mpw = 2629 nfft = 91125 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 27.939 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 5 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 5.
|
|
intxc = 0 ionmov = 4 iscf = 2 lmnmax = 1
|
|
lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 2 mffmem = 1 mkmem = 1
|
|
mpw = 2629 nfft = 91125 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 18.901 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 6 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 6.
|
|
intxc = 0 ionmov = 5 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 2 mffmem = 1 mkmem = 1
|
|
mpw = 2629 nfft = 91125 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 27.939 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 7 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 7.
|
|
intxc = 0 ionmov = 7 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 2 mffmem = 1 mkmem = 1
|
|
mpw = 2629 nfft = 91125 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 27.939 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.697 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 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
|
|
amu 1.00794000E+00
|
|
diemac 2.00000000E+00
|
|
ecut 1.60000000E+01 Hartree
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getden4 1
|
|
getden5 1
|
|
getden6 1
|
|
getden7 1
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
getwfk6 1
|
|
getwfk7 1
|
|
goprecon 1
|
|
goprecprm 1.0000000000E+00 2.0000000000E+00 3.0000000000E+00
|
|
ionmov1 0
|
|
ionmov2 1
|
|
ionmov3 2
|
|
ionmov4 3
|
|
ionmov5 4
|
|
ionmov6 5
|
|
ionmov7 7
|
|
iscf1 7
|
|
iscf2 7
|
|
iscf3 7
|
|
iscf4 7
|
|
iscf5 2
|
|
iscf6 7
|
|
iscf7 7
|
|
istwfk 2
|
|
jdtset 1 2 3 4 5 6 7
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 1.20000000E+04
|
|
P mkmem 1
|
|
natom 2
|
|
nband 2
|
|
ndtset 7
|
|
ngfft 45 45 45
|
|
nkpt 1
|
|
nsym 16
|
|
ntime1 5
|
|
ntime2 12
|
|
ntime3 12
|
|
ntime4 12
|
|
ntime5 12
|
|
ntime6 12
|
|
ntime7 12
|
|
ntypat 1
|
|
occ 2.000000 0.000000
|
|
optforces 1
|
|
spgroup 123
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
toldff 1.00000000E-04
|
|
tolmxf 1.00000000E-03
|
|
typat 1 1
|
|
xangst -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xred -5.8333333333E-02 0.0000000000E+00 0.0000000000E+00
|
|
5.8333333333E-02 0.0000000000E+00 0.0000000000E+00
|
|
znucl 1.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2629, }
|
|
cutoff_energies: {ecut: 16.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
|
|
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
|
|
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
|
|
Unit cell volume ucvol= 1.7280000E+03 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= 45 45 45
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.03632
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
|
|
- Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 1.00000 1.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.2000000
|
|
cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= -0.00480358
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
-1.92143215E-02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 5257.000 5257.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1175478446660 -1.118E+00 1.758E-04 1.972E+01 2.081E-02 2.081E-02
|
|
ETOT 2 -1.1201937152383 -2.646E-03 6.504E-09 1.639E+00 1.206E-02 3.287E-02
|
|
ETOT 3 -1.1202171887836 -2.347E-05 4.477E-07 1.031E-01 1.041E-03 3.182E-02
|
|
ETOT 4 -1.1202215067306 -4.318E-06 2.388E-07 7.668E-03 8.432E-04 3.267E-02
|
|
ETOT 5 -1.1202219130702 -4.063E-07 1.987E-08 2.386E-05 2.098E-04 3.246E-02
|
|
ETOT 6 -1.1202219142400 -1.170E-09 4.055E-11 2.283E-06 9.043E-06 3.247E-02
|
|
ETOT 7 -1.1202219143066 -6.659E-11 2.770E-12 6.418E-08 2.046E-06 3.246E-02
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 2.046E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.16024483E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13422722E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13422722E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -6.659E-11, res2: 6.418E-08, residm: 2.770E-12, diffor: 2.046E-06, }
|
|
etotal : -1.12022191E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.69005408E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.16024483E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.13422722E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.13422722E-05, ]
|
|
pressure_GPa: -1.0868E-01
|
|
xred :
|
|
- [ -5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.24649287E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 3.24649287E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.24649287E-02, max: 3.24649287E-02, mean: 3.24649287E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46541098
|
|
2 2.00000 1.46541098
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 27.099E-13; max= 27.697E-13
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.058333333333 0.000000000000 0.000000000000
|
|
0.058333333333 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.2492E-01; max dE/dt= 3.8958E-01; dE/dt below (all hartree)
|
|
1 0.389579144357 0.000000000000 0.000000000000
|
|
2 -0.389579144357 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.37042404601300 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.03246492869645 -0.00000000000000 -0.00000000000000
|
|
2 0.03246492869645 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.8743635E-02 3.2464929E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -1.66941361495966 -0.00000000000000 -0.00000000000000
|
|
2 1.66941361495966 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 9.6383640E-01 1.6694136E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
|
|
= 6.350126503080 6.350126503080 6.350126503080 angstroms
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.36901 Average Vxc (hartree)= -0.04683
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.36901 -0.01215
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.05547225080367E+00
|
|
hartree : 8.23471633592966E-01
|
|
xc : -6.45169644109665E-01
|
|
Ewald energy : 2.43826504363408E-01
|
|
psp_core : -1.11193990319380E-05
|
|
local_psp : -2.59781153955792E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -1.12022191430657E+00
|
|
total_energy_eV : -3.04827885185802E+01
|
|
band_energy : -7.38010815335781E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.16024483E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13422722E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13422722E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.0868E-01 GPa]
|
|
- sigma(1 1)= -3.41355757E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.33701114E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.33701114E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2629, }
|
|
cutoff_energies: {ecut: 16.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 1, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
|
|
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
|
|
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
|
|
Unit cell volume ucvol= 1.7280000E+03 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= 45 45 45
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.03632
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t02o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 5257.000 5257.000
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 1] Molecular dynamics with viscosity (vis= 1.00000E+02)
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/12) Internal Cycle: (1/4)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1202219143090 -1.120E+00 3.183E-18 1.200E-09 3.246E-02 3.246E-02
|
|
ETOT 2 -1.1202219143092 -2.456E-13 6.946E-21 1.519E-11 2.058E-07 3.246E-02
|
|
ETOT 3 -1.1202219143092 4.907E-14 2.082E-16 3.656E-12 2.754E-08 3.246E-02
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 2.754E-08 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.16024563E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13415708E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13415708E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 4.907E-14, res2: 3.656E-12, residm: 2.082E-16, diffor: 2.754E-08, }
|
|
etotal : -1.12022191E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.69007159E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.16024563E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.13415708E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.13415708E-05, ]
|
|
pressure_GPa: -1.0867E-01
|
|
xred :
|
|
- [ -5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.24644498E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 3.24644498E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.24644498E-02, max: 3.24644498E-02, mean: 3.24644498E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46541261
|
|
2 2.00000 1.46541261
|
|
|
|
---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)
|
|
-5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.24644E-02 1.87434E-02 (free atoms)
|
|
-3.24644498432733E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
3.24644498432733E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.89573398119280E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.89573398119280E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12022191430919E+00
|
|
|
|
--- Iteration: ( 1/12) Internal Cycle: (2/4)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 1, icycle: 2, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1202219143094 -1.120E+00 3.070E-23 5.777E-14 4.897E-09 3.246E-02
|
|
ETOT 2 -1.1202219143094 3.020E-14 3.532E-24 5.763E-16 1.423E-09 3.246E-02
|
|
ETOT 3 -1.1202219143093 1.172E-13 1.233E-20 1.438E-16 1.851E-10 3.246E-02
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 1.851E-10 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.16024566E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13415760E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13415760E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 1, icycle: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 1.172E-13, res2: 1.438E-16, residm: 1.233E-20, diffor: 1.851E-10, }
|
|
etotal : -1.12022191E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.69007135E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.16024566E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.13415760E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.13415760E-05, ]
|
|
pressure_GPa: -1.0867E-01
|
|
xred :
|
|
- [ -5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.24644535E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 3.24644535E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.24644535E-02, max: 3.24644535E-02, mean: 3.24644535E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46541260
|
|
2 2.00000 1.46541260
|
|
|
|
---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)
|
|
-5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.24645E-02 1.87434E-02 (free atoms)
|
|
-3.24644535018497E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
3.24644535018497E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.89573442022196E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.89573442022196E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.83453E-04 5.10062E-04 (free atoms)
|
|
-8.83452634177737E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
8.83452634177737E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 1.43404018655854E-03
|
|
Total energy (etotal) [Ha]= -1.12022191430925E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-5.88418E-14
|
|
Relative =-5.25269E-14
|
|
|
|
--- Iteration: ( 1/12) Internal Cycle: (3/4)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 1, icycle: 3, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216254139204 -1.122E+00 5.693E-10 1.758E-01 3.246E-02 8.182E-06
|
|
ETOT 2 -1.1216405557496 -1.514E-05 5.823E-13 6.146E-03 8.092E-04 8.174E-04
|
|
ETOT 3 -1.1216408062606 -2.505E-07 4.117E-09 1.069E-03 2.069E-04 1.024E-03
|
|
ETOT 4 -1.1216408461351 -3.987E-08 2.440E-09 9.258E-06 6.304E-05 9.612E-04
|
|
ETOT 5 -1.1216408468765 -7.414E-10 1.003E-11 4.197E-07 4.483E-06 9.657E-04
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 4.483E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.25985909E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10187529E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10187529E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 1, icycle: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -7.414E-10, res2: 4.197E-07, residm: 1.003E-11, diffor: 4.483E-06, }
|
|
etotal : -1.12164085E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61282748E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.25985909E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10187529E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10187529E-05, ]
|
|
pressure_GPa: -3.3968E-01
|
|
xred :
|
|
- [ -6.2014E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2014E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -9.65687867E-04, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 9.65687867E-04, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 9.65687867E-04, max: 9.65687867E-04, mean: 9.65687867E-04, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43689728
|
|
2 2.00000 1.43689728
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.44172631708887E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.44172631708887E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.20143859757406E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.20143859757406E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.65688E-04 5.57540E-04 (free atoms)
|
|
-9.65687866505307E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
9.65687866505307E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.15882543980637E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.15882543980637E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.52068E-03 8.77965E-04 (free atoms)
|
|
1.52068028130893E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.52068028130893E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 4.24884228713591E-03
|
|
Total energy (etotal) [Ha]= -1.12164084687652E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.41893E-03
|
|
Relative =-1.26585E-03
|
|
|
|
--- Iteration: ( 1/12) Internal Cycle: (4/4)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 1, icycle: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.0836965378442 -1.084E+00 1.742E-08 4.819E+00 2.331E-01 2.340E-01
|
|
ETOT 2 -1.0844093708551 -7.128E-04 1.109E-10 9.442E-02 3.205E-03 2.373E-01
|
|
ETOT 3 -1.0844295439151 -2.017E-05 7.594E-07 2.976E-02 2.432E-03 2.348E-01
|
|
ETOT 4 -1.0844315459610 -2.002E-06 7.753E-08 5.194E-04 5.402E-04 2.354E-01
|
|
ETOT 5 -1.0844315484249 -2.464E-09 3.813E-11 7.841E-06 2.856E-06 2.354E-01
|
|
ETOT 6 -1.0844315484702 -4.534E-11 7.334E-13 3.060E-07 1.625E-06 2.354E-01
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 1.625E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.36934891E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.33469315E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.33469315E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 1, icycle: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -4.534E-11, res2: 3.060E-07, residm: 7.334E-13, diffor: 1.625E-06, }
|
|
etotal : -1.08443155E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.00166481E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.36934891E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.33469315E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.33469315E-05, ]
|
|
pressure_GPa: 1.0811E+00
|
|
xred :
|
|
- [ -4.5661E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 4.5661E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.35363027E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 2.35363027E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.35363027E-01, max: 2.35363027E-01, mean: 2.35363027E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.60901060
|
|
2 2.00000 1.60901060
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-5.47931971869107E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
5.47931971869107E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-4.56609976557589E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
4.56609976557589E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.35363E-01 1.35887E-01 (free atoms)
|
|
-2.35363026783040E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.35363026783040E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.82435632139648E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-2.82435632139648E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.32899E-03 4.80874E-03 (free atoms)
|
|
-8.32899002869887E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
8.32899002869887E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 1.27461629459706E-01
|
|
Total energy (etotal) [Ha]= -1.08443154847021E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 3.72093E-02
|
|
Relative = 3.37335E-02
|
|
|
|
--- Iteration: ( 2/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1177064588810 -1.118E+00 1.794E-08 9.363E+00 2.776E-01 4.220E-02
|
|
ETOT 2 -1.1188069937780 -1.101E-03 6.040E-10 2.223E-01 4.370E-03 3.783E-02
|
|
ETOT 3 -1.1188218013502 -1.481E-05 2.199E-07 4.442E-02 1.505E-03 3.633E-02
|
|
ETOT 4 -1.1188236084723 -1.807E-06 1.098E-07 5.445E-04 3.805E-04 3.671E-02
|
|
ETOT 5 -1.1188236284952 -2.002E-08 1.585E-10 1.882E-05 1.364E-05 3.669E-02
|
|
ETOT 6 -1.1188236286533 -1.580E-10 2.376E-12 4.216E-07 2.060E-06 3.670E-02
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 2.060E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.53197398E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.04361704E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.04361704E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -1.580E-10, res2: 4.216E-07, residm: 2.376E-12, diffor: 2.060E-06, }
|
|
etotal : -1.11882363E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.49514792E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.53197398E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.04361704E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.04361704E-05, ]
|
|
pressure_GPa: -6.4915E-01
|
|
xred :
|
|
- [ -6.8131E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.8131E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.66957398E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -3.66957398E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.66957398E-02, max: 3.66957398E-02, mean: 3.66957398E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.36025750
|
|
2 2.00000 1.36025750
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-8.17575578907275E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
8.17575578907275E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.81312982422729E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.81312982422729E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.66957E-02 2.11863E-02 (free atoms)
|
|
3.66957398312518E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-3.66957398312518E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-4.40348877975021E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
4.40348877975021E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.36321E-03 1.94175E-03 (free atoms)
|
|
3.36320650587161E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.36320650587161E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 2.07826943625015E-02
|
|
Total energy (etotal) [Ha]= -1.11882362865326E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-3.43921E-02
|
|
Relative =-3.12193E-02
|
|
|
|
--- Iteration: ( 3/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1214800323794 -1.121E+00 8.290E-10 3.612E-01 2.953E-02 7.163E-03
|
|
ETOT 2 -1.1215267812821 -4.675E-05 9.475E-13 8.297E-03 8.494E-04 8.012E-03
|
|
ETOT 3 -1.1215274585538 -6.773E-07 1.199E-08 1.841E-03 3.133E-04 8.326E-03
|
|
ETOT 4 -1.1215275444295 -8.588E-08 4.873E-09 1.797E-05 8.748E-05 8.238E-03
|
|
ETOT 5 -1.1215275449297 -5.002E-10 3.565E-12 5.527E-07 1.508E-06 8.240E-03
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 1.508E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.01168373E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09044202E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09044202E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -5.002E-10, res2: 5.527E-07, residm: 3.565E-12, diffor: 1.508E-06, }
|
|
etotal : -1.12152754E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.58728472E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.01168373E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.09044202E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.09044202E-05, ]
|
|
pressure_GPa: -4.1117E-01
|
|
xred :
|
|
- [ -6.3289E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.3289E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 8.23970971E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -8.23970971E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 8.23970971E-03, max: 8.23970971E-03, mean: 8.23970971E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.41809965
|
|
2 2.00000 1.41809965
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.59470032900588E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.59470032900588E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.32891694083824E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.32891694083824E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.23971E-03 4.75720E-03 (free atoms)
|
|
8.23970971366710E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-8.23970971366710E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-9.88765165640051E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
9.88765165640051E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.36321E-03 1.94175E-03 (free atoms)
|
|
3.36320650587161E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.36320650587161E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 2.07826943625015E-02
|
|
Total energy (etotal) [Ha]= -1.12152754492967E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.70392E-03
|
|
Relative =-2.41383E-03
|
|
|
|
--- Iteration: ( 4/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1206872956024 -1.121E+00 2.095E-10 6.270E-02 1.494E-02 2.318E-02
|
|
ETOT 2 -1.1206924423919 -5.147E-06 2.229E-13 2.126E-03 5.426E-04 2.264E-02
|
|
ETOT 3 -1.1206925205035 -7.811E-08 1.145E-09 3.644E-04 1.119E-04 2.253E-02
|
|
ETOT 4 -1.1206925322944 -1.179E-08 7.984E-10 2.790E-06 3.329E-05 2.256E-02
|
|
ETOT 5 -1.1206925325865 -2.920E-10 4.580E-12 1.450E-07 2.950E-06 2.256E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 2.950E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.23607107E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.06955859E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.06955859E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -2.920E-10, res2: 1.450E-07, residm: 4.580E-12, diffor: 2.950E-06, }
|
|
etotal : -1.12069253E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.54380332E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.23607107E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.06955859E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.06955859E-05, ]
|
|
pressure_GPa: -5.2714E-01
|
|
xred :
|
|
- [ -6.5522E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.5522E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.25576593E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -2.25576593E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.25576593E-02, max: 2.25576593E-02, mean: 2.25576593E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.38789929
|
|
2 2.00000 1.38789929
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.86265245063334E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.86265245063334E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.55221037552778E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.55221037552778E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.25577E-02 1.30237E-02 (free atoms)
|
|
2.25576592930708E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.25576592930708E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.70691911516850E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.70691911516850E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.91291E-04 1.10442E-04 (free atoms)
|
|
1.91290537735864E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.91290537735864E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 6.72328866094118E-05
|
|
Total energy (etotal) [Ha]= -1.12069253258650E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 8.35012E-04
|
|
Relative = 7.44809E-04
|
|
|
|
--- Iteration: ( 5/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216171884914 -1.122E+00 4.042E-10 1.644E-01 2.191E-02 6.430E-04
|
|
ETOT 2 -1.1216393392570 -2.215E-05 4.302E-13 3.660E-03 4.689E-04 1.112E-03
|
|
ETOT 3 -1.1216396738678 -3.346E-07 6.173E-09 8.398E-04 2.204E-04 1.332E-03
|
|
ETOT 4 -1.1216397148144 -4.095E-08 2.238E-09 8.762E-06 6.040E-05 1.272E-03
|
|
ETOT 5 -1.1216397149910 -1.765E-10 9.245E-13 2.418E-07 4.492E-07 1.272E-03
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 4.492E-07 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.44034062E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09921841E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09921841E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -1.765E-10, res2: 2.418E-07, residm: 9.245E-13, diffor: 4.492E-07, }
|
|
etotal : -1.12163971E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.60678585E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.44034062E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.09921841E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.09921841E-05, ]
|
|
pressure_GPa: -3.5686E-01
|
|
xred :
|
|
- [ -6.2314E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2314E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.27227672E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -1.27227672E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.27227672E-03, max: 1.27227672E-03, mean: 1.27227672E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.42455591
|
|
2 2.00000 1.42455591
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.47771846760934E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.47771846760934E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.23143205634111E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.23143205634111E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.27228E-03 7.34549E-04 (free atoms)
|
|
1.27227671645824E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.27227671645824E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.52673205974989E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.52673205974989E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.74420E-04 1.00702E-04 (free atoms)
|
|
1.74420385146922E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.74420385146922E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 5.58970983683195E-05
|
|
Total energy (etotal) [Ha]= -1.12163971499097E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-9.47182E-04
|
|
Relative =-8.44819E-04
|
|
|
|
--- Iteration: ( 6/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1214661571898 -1.121E+00 6.349E-11 1.978E-02 9.148E-03 1.042E-02
|
|
ETOT 2 -1.1214677782809 -1.621E-06 6.810E-14 6.697E-04 2.743E-04 1.015E-02
|
|
ETOT 3 -1.1214678043676 -2.609E-08 4.233E-10 1.173E-04 6.555E-05 1.008E-02
|
|
ETOT 4 -1.1214678083045 -3.937E-09 2.580E-10 9.579E-07 1.966E-05 1.010E-02
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 1.966E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.16683154E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.08745192E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.08745192E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -3.937E-09, res2: 9.579E-07, residm: 2.580E-10, diffor: 1.966E-05, }
|
|
etotal : -1.12146781E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.58198978E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.16683154E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.08745192E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.08745192E-05, ]
|
|
pressure_GPa: -4.2579E-01
|
|
xred :
|
|
- [ -6.3561E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.3561E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.01003524E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -1.01003524E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.01003524E-02, max: 1.01003524E-02, mean: 1.01003524E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.41607008
|
|
2 2.00000 1.41607008
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.62726470680572E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.62726470680572E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.35605392233810E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.35605392233810E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.01004E-02 5.83144E-03 (free atoms)
|
|
1.01003523931731E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.01003523931731E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.21204228718077E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.21204228718077E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.25166E-05 4.18675E-05 (free atoms)
|
|
7.25165547449805E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-7.25165547449805E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 9.66204614040041E-06
|
|
Total energy (etotal) [Ha]= -1.12146780830450E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.71907E-04
|
|
Relative = 1.53275E-04
|
|
|
|
--- Iteration: ( 7/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216256571363 -1.122E+00 1.274E-10 5.026E-02 1.288E-02 2.777E-03
|
|
ETOT 2 -1.1216326094125 -6.952E-06 1.320E-13 1.081E-03 2.225E-04 2.555E-03
|
|
ETOT 3 -1.1216327171400 -1.077E-07 2.032E-09 2.548E-04 1.248E-04 2.430E-03
|
|
ETOT 4 -1.1216327298424 -1.270E-08 6.833E-10 2.777E-06 3.367E-05 2.464E-03
|
|
ETOT 5 -1.1216327298903 -4.788E-11 2.281E-13 7.500E-08 1.435E-07 2.464E-03
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 1.435E-07 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.13959131E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10362257E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10362257E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -4.788E-11, res2: 7.500E-08, residm: 2.281E-13, diffor: 1.435E-07, }
|
|
etotal : -1.12163273E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61686793E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.13959131E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10362257E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10362257E-05, ]
|
|
pressure_GPa: -3.2822E-01
|
|
xred :
|
|
- [ -6.1817E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.1817E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.46353228E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 2.46353228E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.46353228E-03, max: 2.46353228E-03, mean: 2.46353228E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43836897
|
|
2 2.00000 1.43836897
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.41803115561302E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.41803115561302E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.18169262967752E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.18169262967752E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.46353E-03 1.42232E-03 (free atoms)
|
|
-2.46353227790303E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.46353227790303E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.95623873348364E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
-2.95623873348364E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.72878E-05 3.88486E-05 (free atoms)
|
|
6.72878072319606E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-6.72878072319606E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 8.31893121655346E-06
|
|
Total energy (etotal) [Ha]= -1.12163272989029E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.64922E-04
|
|
Relative =-1.47048E-04
|
|
|
|
--- Iteration: ( 8/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1215997228331 -1.122E+00 4.165E-11 1.313E-02 7.722E-03 5.259E-03
|
|
ETOT 2 -1.1216007999562 -1.077E-06 4.461E-14 4.440E-04 2.130E-04 5.046E-03
|
|
ETOT 3 -1.1216008176710 -1.771E-08 2.971E-10 7.837E-05 5.438E-05 4.991E-03
|
|
ETOT 4 -1.1216008203443 -2.673E-09 1.728E-10 6.638E-07 1.633E-05 5.008E-03
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 1.633E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74496942E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09418426E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09418426E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -2.673E-09, res2: 6.638E-07, residm: 1.728E-10, diffor: 1.633E-05, }
|
|
etotal : -1.12160082E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.59651590E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.74496942E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.09418426E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.09418426E-05, ]
|
|
pressure_GPa: -3.8574E-01
|
|
xred :
|
|
- [ -6.2829E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2829E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.00777995E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -5.00777995E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 5.00777995E-03, max: 5.00777995E-03, mean: 5.00777995E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.42099901
|
|
2 2.00000 1.42099901
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.53945207056274E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.53945207056274E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.28287672546895E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.28287672546895E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.00778E-03 2.89124E-03 (free atoms)
|
|
5.00777994500581E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-5.00777994500581E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-6.00933593400697E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
6.00933593400697E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.08772E-05 6.27993E-06 (free atoms)
|
|
1.08771619921053E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.08771619921053E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 2.17383198636290E-07
|
|
Total energy (etotal) [Ha]= -1.12160082034433E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 3.19095E-05
|
|
Relative = 2.84496E-05
|
|
|
|
--- Iteration: ( 9/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216270261177 -1.122E+00 4.806E-11 1.883E-02 8.019E-03 3.011E-03
|
|
ETOT 2 -1.1216296584703 -2.632E-06 4.981E-14 3.983E-04 1.266E-04 2.884E-03
|
|
ETOT 3 -1.1216296994673 -4.100E-08 7.774E-10 9.488E-05 7.685E-05 2.808E-03
|
|
ETOT 4 -1.1216297042305 -4.763E-09 2.552E-10 1.042E-06 2.060E-05 2.828E-03
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 2.060E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.11035269E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10425742E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10425742E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -4.763E-09, res2: 1.042E-06, residm: 2.552E-10, diffor: 2.060E-05, }
|
|
etotal : -1.12162970E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61779360E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.11035269E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10425742E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10425742E-05, ]
|
|
pressure_GPa: -3.2548E-01
|
|
xred :
|
|
- [ -6.1769E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.1769E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.82811276E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 2.82811276E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.82811276E-03, max: 2.82811276E-03, mean: 2.82811276E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43807809
|
|
2 2.00000 1.43807809
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.41231307891181E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.41231307891181E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.17692756575984E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.17692756575984E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.82811E-03 1.63281E-03 (free atoms)
|
|
-2.82811275538250E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.82811275538250E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.39373530645900E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.39373530645900E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.47101E-05 1.42664E-05 (free atoms)
|
|
2.47101095562735E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.47101095562735E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 1.12187410475717E-06
|
|
Total energy (etotal) [Ha]= -1.12162970423046E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.88839E-05
|
|
Relative =-2.57520E-05
|
|
|
|
--- Iteration: (10/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 10, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216268470313 -1.122E+00 2.475E-11 7.851E-03 6.032E-03 3.203E-03
|
|
ETOT 2 -1.1216274895929 -6.426E-07 2.654E-14 2.654E-04 1.615E-04 3.042E-03
|
|
ETOT 3 -1.1216275002676 -1.067E-08 1.813E-10 4.700E-05 4.230E-05 3.000E-03
|
|
ETOT 4 -1.1216275018677 -1.600E-09 1.027E-10 4.015E-07 1.264E-05 3.012E-03
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 1.264E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.58177106E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09676945E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09676945E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 10, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -1.600E-09, res2: 4.015E-07, residm: 1.027E-10, diffor: 1.264E-05, }
|
|
etotal : -1.12162750E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.60205400E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.58177106E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.09676945E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.09676945E-05, ]
|
|
pressure_GPa: -3.7024E-01
|
|
xred :
|
|
- [ -6.2552E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2552E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.01223231E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -3.01223231E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.01223231E-03, max: 3.01223231E-03, mean: 3.01223231E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.42277860
|
|
2 2.00000 1.42277860
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.50619932305108E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.50619932305108E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.25516610254257E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.25516610254257E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.01223E-03 1.73911E-03 (free atoms)
|
|
3.01223231259545E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-3.01223231259545E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-3.61467877511453E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
3.61467877511453E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.99066E-06 2.88136E-06 (free atoms)
|
|
-4.99065870055240E-06 -0.00000000000000E+00 -0.00000000000000E+00
|
|
4.99065870055240E-06 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 4.57625822919404E-08
|
|
Total energy (etotal) [Ha]= -1.12162750186768E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 2.20236E-06
|
|
Relative = 1.96354E-06
|
|
|
|
--- Iteration: (11/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 11, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216329857712 -1.122E+00 2.170E-11 8.475E-03 5.399E-03 2.387E-03
|
|
ETOT 2 -1.1216341762019 -1.190E-06 2.256E-14 1.781E-04 8.271E-05 2.304E-03
|
|
ETOT 3 -1.1216341947202 -1.852E-08 3.511E-10 4.256E-05 5.156E-05 2.253E-03
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 5.156E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.15595012E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10113641E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10113641E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 11, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -1.852E-08, res2: 4.256E-05, residm: 3.511E-10, diffor: 5.156E-05, }
|
|
etotal : -1.12163419E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61710116E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.15595012E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10113641E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10113641E-05, ]
|
|
pressure_GPa: -3.2934E-01
|
|
xred :
|
|
- [ -6.1843E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.1843E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.25253925E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 2.25253925E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.25253925E-03, max: 2.25253925E-03, mean: 2.25253925E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43822226
|
|
2 2.00000 1.43822226
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.42113275372809E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.42113275372809E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.18427729477341E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.18427729477341E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.25254E-03 1.30050E-03 (free atoms)
|
|
-2.25253925259486E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.25253925259486E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.70304710311384E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
-2.70304710311384E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.14458E-05 6.60825E-06 (free atoms)
|
|
1.14458171301334E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.14458171301334E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 2.40706815703678E-07
|
|
Total energy (etotal) [Ha]= -1.12163419472019E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-6.69285E-06
|
|
Relative =-5.96707E-06
|
|
|
|
--- Iteration: (12/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 12, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216353232700 -1.122E+00 1.342E-11 4.313E-03 4.408E-03 2.155E-03
|
|
ETOT 2 -1.1216356868869 -3.636E-07 1.451E-14 1.433E-04 1.110E-04 2.044E-03
|
|
ETOT 3 -1.1216356929706 -6.084E-09 1.074E-10 2.586E-05 3.186E-05 2.012E-03
|
|
ETOT 4 -1.1216356938673 -8.968E-10 5.669E-11 2.254E-07 9.423E-06 2.022E-03
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 9.423E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.50118738E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09806825E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09806825E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 12, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -8.968E-10, res2: 2.254E-07, residm: 5.669E-11, diffor: 9.423E-06, }
|
|
etotal : -1.12163569E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.60476784E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.50118738E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.09806825E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.09806825E-05, ]
|
|
pressure_GPa: -3.6260E-01
|
|
xred :
|
|
- [ -6.2416E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2416E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.02174443E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -2.02174443E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.02174443E-03, max: 2.02174443E-03, mean: 2.02174443E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.42379585
|
|
2 2.00000 1.42379585
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.48992511451357E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.48992511451357E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.24160426209464E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.24160426209464E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02174E-03 1.16725E-03 (free atoms)
|
|
2.02174443076370E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.02174443076370E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.42609331691644E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.42609331691644E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.40027E-06 3.69520E-06 (free atoms)
|
|
-6.40026725741321E-06 -0.00000000000000E+00 -0.00000000000000E+00
|
|
6.40026725741321E-06 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 7.52646420375209E-08
|
|
Total energy (etotal) [Ha]= -1.12163569386732E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.49915E-06
|
|
Relative =-1.33657E-06
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 55.588E-12; max= 56.691E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.062416042621 0.000000000000 0.000000000000
|
|
0.062416042621 0.000000000000 0.000000000000
|
|
rms dE/dt= 1.4007E-02; max dE/dt= 2.4261E-02; dE/dt below (all hartree)
|
|
1 -0.024260933169 0.000000000000 0.000000000000
|
|
2 0.024260933169 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.39634976646464 0.00000000000000 0.00000000000000
|
|
2 0.39634976646464 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00202174443076 -0.00000000000000 -0.00000000000000
|
|
2 -0.00202174443076 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.1672547E-03 2.0217444E-03 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.10396226987726 -0.00000000000000 -0.00000000000000
|
|
2 -0.10396226987726 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.0022644E-02 1.0396227E-01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
|
|
= 6.350126503080 6.350126503080 6.350126503080 angstroms
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.36048 Average Vxc (hartree)= -0.04819
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.36048 -0.01242
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, itime: 12, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.01236451156914E+00
|
|
hartree : 7.91017655886552E-01
|
|
xc : -6.30716318905807E-01
|
|
Ewald energy : 1.97463353447817E-01
|
|
psp_core : -1.11193990319380E-05
|
|
local_psp : -2.49175377646599E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -1.12163569386732E+00
|
|
total_energy_eV : -3.05212594169011E+01
|
|
band_energy : -7.20953568308232E-01
|
|
...
|
|
|
|
rms coord change= 2.3572E-03 atom, delta coord (reduced):
|
|
1 -0.004082709288 0.000000000000 0.000000000000
|
|
2 0.004082709288 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.50118738E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09806825E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09806825E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.6260E-01 GPa]
|
|
- sigma(1 1)= 4.41664501E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.23062778E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.23062778E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2629, }
|
|
cutoff_energies: {ecut: 16.0, 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 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
|
|
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
|
|
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
|
|
Unit cell volume ucvol= 1.7280000E+03 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= 45 45 45
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.03632
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t02o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 5257.000 5257.000
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1202219143090 -1.120E+00 3.183E-18 1.200E-09 3.246E-02 3.246E-02
|
|
ETOT 2 -1.1202219143092 -2.456E-13 6.946E-21 1.519E-11 2.058E-07 3.246E-02
|
|
ETOT 3 -1.1202219143092 4.907E-14 2.082E-16 3.656E-12 2.754E-08 3.246E-02
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 2.754E-08 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.16024563E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13415708E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13415708E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 4.907E-14, res2: 3.656E-12, residm: 2.082E-16, diffor: 2.754E-08, }
|
|
etotal : -1.12022191E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.69007159E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.16024563E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.13415708E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.13415708E-05, ]
|
|
pressure_GPa: -1.0867E-01
|
|
xred :
|
|
- [ -5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.24644498E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 3.24644498E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.24644498E-02, max: 3.24644498E-02, mean: 3.24644498E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46541261
|
|
2 2.00000 1.46541261
|
|
|
|
---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)
|
|
-5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.24644E-02 1.87434E-02 (free atoms)
|
|
-3.24644498432733E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
3.24644498432733E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.89573398119280E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.89573398119280E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12022191430919E+00
|
|
|
|
--- Iteration: ( 2/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1215218887187 -1.122E+00 3.051E-10 9.527E-02 2.457E-02 7.892E-03
|
|
ETOT 2 -1.1215300644085 -8.176E-06 3.104E-13 3.318E-03 5.615E-04 8.454E-03
|
|
ETOT 3 -1.1215302040729 -1.397E-07 2.433E-09 5.852E-04 1.567E-04 8.610E-03
|
|
ETOT 4 -1.1215302261922 -2.212E-08 1.330E-09 5.325E-06 4.749E-05 8.563E-03
|
|
ETOT 5 -1.1215302266024 -4.101E-10 5.265E-12 2.259E-07 3.385E-06 8.566E-03
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 3.385E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.55989621E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.11046519E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.11046519E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -4.101E-10, res2: 2.259E-07, residm: 5.265E-12, diffor: 3.385E-06, }
|
|
etotal : -1.12153023E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.63280597E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 6.55989621E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.11046519E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.11046519E-05, ]
|
|
pressure_GPa: -2.8214E-01
|
|
xred :
|
|
- [ -6.1039E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.1039E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.56631429E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 8.56631429E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 8.56631429E-03, max: 8.56631429E-03, mean: 8.56631429E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.44324534
|
|
2 2.00000 1.44324534
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.32464449843273E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.32464449843273E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.10387041536061E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.10387041536061E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.56631E-03 4.94576E-03 (free atoms)
|
|
-8.56631428767574E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
8.56631428767574E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.02795771452109E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.02795771452109E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12153022660236E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.30831E-03
|
|
Relative =-1.16722E-03
|
|
|
|
--- Iteration: ( 3/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216396848769 -1.122E+00 3.826E-11 1.215E-02 7.788E-03 7.780E-04
|
|
ETOT 2 -1.1216406866177 -1.002E-06 4.053E-14 4.116E-04 1.934E-04 9.714E-04
|
|
ETOT 3 -1.1216407034889 -1.687E-08 2.916E-10 7.316E-05 5.352E-05 1.025E-03
|
|
ETOT 4 -1.1216407060378 -2.549E-09 1.616E-10 6.306E-07 1.606E-05 1.009E-03
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 1.606E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.25630452E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10153245E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10153245E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -2.549E-09, res2: 6.306E-07, residm: 1.616E-10, diffor: 1.606E-05, }
|
|
etotal : -1.12164071E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61303882E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.25630452E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10153245E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10153245E-05, ]
|
|
pressure_GPa: -3.3926E-01
|
|
xred :
|
|
- [ -6.2008E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2008E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.00886344E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.00886344E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.00886344E-03, max: 1.00886344E-03, mean: 1.00886344E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43694931
|
|
2 2.00000 1.43694931
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.44101369379820E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.44101369379820E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.20084474483183E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.20084474483183E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.00886E-03 5.82468E-04 (free atoms)
|
|
-1.00886344112387E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.00886344112387E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.21063612934864E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.21063612934864E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12164070603777E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.10479E-04
|
|
Relative =-9.85029E-05
|
|
|
|
--- Iteration: ( 4/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216423141604 -1.122E+00 6.779E-13 2.193E-04 1.000E-03 8.615E-06
|
|
ETOT 2 -1.1216423324222 -1.826E-08 7.436E-16 7.334E-06 2.455E-05 3.316E-05
|
|
ETOT 3 -1.1216423327301 -3.079E-10 5.477E-12 1.321E-06 7.201E-06 4.036E-05
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 7.201E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.33433323E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10111385E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10111385E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -3.079E-10, res2: 1.321E-06, residm: 5.477E-12, diffor: 7.201E-06, }
|
|
etotal : -1.12164233E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61022939E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.33433323E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10111385E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10111385E-05, ]
|
|
pressure_GPa: -3.4683E-01
|
|
xred :
|
|
- [ -6.2138E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2138E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -4.03646846E-05, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 4.03646846E-05, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 4.03646846E-05, max: 4.03646846E-05, mean: 4.03646846E-05, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43597136
|
|
2 2.00000 1.43597136
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.45654811529308E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.45654811529308E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.21379009607757E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.21379009607757E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.03647E-05 2.33046E-05 (free atoms)
|
|
-4.03646845869799E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
4.03646845869799E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
4.84376215043759E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-4.84376215043759E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12164233273005E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.62669E-06
|
|
Relative =-1.45028E-06
|
|
|
|
At Broyd/MD step 4, gradients are converged :
|
|
max grad (force/stress) = 4.0365E-05 < tolmxf= 1.0000E-03 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 53.846E-13; max= 54.765E-13
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.062137900961 0.000000000000 0.000000000000
|
|
0.062137900961 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.7965E-04; max dE/dt= 4.8438E-04; dE/dt below (all hartree)
|
|
1 0.000484376215 0.000000000000 0.000000000000
|
|
2 -0.000484376215 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.39458353173678 0.00000000000000 0.00000000000000
|
|
2 0.39458353173678 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00004036468459 -0.00000000000000 -0.00000000000000
|
|
2 0.00004036468459 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.3304562E-05 4.0364685E-05 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00207563536157 -0.00000000000000 -0.00000000000000
|
|
2 0.00207563536157 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.1983686E-03 2.0756354E-03 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
|
|
= 6.350126503080 6.350126503080 6.350126503080 angstroms
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.36102 Average Vxc (hartree)= -0.04810
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.36102 -0.01240
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, itime: 4, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.01513153309034E+00
|
|
hartree : 7.93155137614508E-01
|
|
xc : -6.31665641452112E-01
|
|
Ewald energy : 2.00426195829263E-01
|
|
psp_core : -1.11193990319380E-05
|
|
local_psp : -2.49867843841302E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -1.12164233273005E+00
|
|
total_energy_eV : -3.05214400695433E+01
|
|
band_energy : -7.22045877802569E-01
|
|
...
|
|
|
|
rms coord change= 2.1966E-03 atom, delta coord (reduced):
|
|
1 -0.003804567627 0.000000000000 0.000000000000
|
|
2 0.003804567627 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.33433323E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10111385E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10111385E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.4683E-01 GPa]
|
|
- sigma(1 1)= 3.92574323E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.23958824E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.23958824E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2629, }
|
|
cutoff_energies: {ecut: 16.0, 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 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
|
|
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
|
|
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
|
|
Unit cell volume ucvol= 1.7280000E+03 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= 45 45 45
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.03632
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t02o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 5257.000 5257.000
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1202219143090 -1.120E+00 3.183E-18 1.200E-09 3.246E-02 3.246E-02
|
|
ETOT 2 -1.1202219143092 -2.456E-13 6.946E-21 1.519E-11 2.058E-07 3.246E-02
|
|
ETOT 3 -1.1202219143092 4.907E-14 2.082E-16 3.656E-12 2.754E-08 3.246E-02
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 2.754E-08 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.16024563E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13415708E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13415708E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 4.907E-14, res2: 3.656E-12, residm: 2.082E-16, diffor: 2.754E-08, }
|
|
etotal : -1.12022191E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.69007159E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.16024563E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.13415708E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.13415708E-05, ]
|
|
pressure_GPa: -1.0867E-01
|
|
xred :
|
|
- [ -5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.24644498E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 3.24644498E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.24644498E-02, max: 3.24644498E-02, mean: 3.24644498E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46541261
|
|
2 2.00000 1.46541261
|
|
|
|
---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)
|
|
-5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.24644E-02 1.87434E-02 (free atoms)
|
|
-3.24644498432733E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
3.24644498432733E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.89573398119280E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.89573398119280E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12022191430919E+00
|
|
|
|
--- Iteration: ( 2/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1215218887187 -1.122E+00 3.051E-10 9.527E-02 2.457E-02 7.892E-03
|
|
ETOT 2 -1.1215300644085 -8.176E-06 3.104E-13 3.318E-03 5.615E-04 8.454E-03
|
|
ETOT 3 -1.1215302040729 -1.397E-07 2.433E-09 5.852E-04 1.567E-04 8.610E-03
|
|
ETOT 4 -1.1215302261922 -2.212E-08 1.330E-09 5.325E-06 4.749E-05 8.563E-03
|
|
ETOT 5 -1.1215302266024 -4.101E-10 5.265E-12 2.259E-07 3.385E-06 8.566E-03
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 3.385E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.55989621E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.11046519E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.11046519E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -4.101E-10, res2: 2.259E-07, residm: 5.265E-12, diffor: 3.385E-06, }
|
|
etotal : -1.12153023E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.63280597E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 6.55989621E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.11046519E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.11046519E-05, ]
|
|
pressure_GPa: -2.8214E-01
|
|
xred :
|
|
- [ -6.1039E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.1039E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.56631429E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 8.56631429E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 8.56631429E-03, max: 8.56631429E-03, mean: 8.56631429E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.44324534
|
|
2 2.00000 1.44324534
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.32464449843273E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.32464449843273E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.10387041536061E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.10387041536061E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.56631E-03 4.94576E-03 (free atoms)
|
|
-8.56631428767574E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
8.56631428767574E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.02795771452109E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.02795771452109E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12153022660236E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.30831E-03
|
|
Relative =-1.16722E-03
|
|
|
|
--- Iteration: ( 3/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216409970102 -1.122E+00 5.019E-11 1.589E-02 8.871E-03 3.048E-04
|
|
ETOT 2 -1.1216423076028 -1.311E-06 5.313E-14 5.388E-04 2.239E-04 8.090E-05
|
|
ETOT 3 -1.1216423295720 -2.197E-08 3.765E-10 9.557E-05 6.096E-05 1.994E-05
|
|
ETOT 4 -1.1216423328947 -3.323E-09 2.111E-10 8.193E-07 1.831E-05 3.824E-05
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 1.831E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.34063810E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10023925E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10023925E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -3.323E-09, res2: 8.193E-07, residm: 2.111E-10, diffor: 1.831E-05, }
|
|
etotal : -1.12164233E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61022081E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.34063810E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10023925E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10023925E-05, ]
|
|
pressure_GPa: -3.4728E-01
|
|
xred :
|
|
- [ -6.2148E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2148E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.82420421E-05, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -3.82420421E-05, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.82420421E-05, max: 3.82420421E-05, mean: 3.82420421E-05, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43591071
|
|
2 2.00000 1.43591071
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.45775531752522E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.45775531752522E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.21479609793768E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.21479609793768E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.82420E-05 2.20791E-05 (free atoms)
|
|
3.82420421456294E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-3.82420421456294E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-4.58904505747553E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
4.58904505747553E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12164233289474E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.12106E-04
|
|
Relative =-9.99533E-05
|
|
|
|
At Broyd/MD step 3, gradients are converged :
|
|
max grad (force/stress) = 3.8242E-05 < tolmxf= 1.0000E-03 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 20.698E-11; max= 21.106E-11
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.062147960979 0.000000000000 0.000000000000
|
|
0.062147960979 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.6495E-04; max dE/dt= 4.5890E-04; dE/dt below (all hartree)
|
|
1 -0.000458904506 0.000000000000 0.000000000000
|
|
2 0.000458904506 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.39464741412752 0.00000000000000 0.00000000000000
|
|
2 0.39464741412752 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00003824204215 -0.00000000000000 -0.00000000000000
|
|
2 -0.00003824204215 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.2079053E-05 3.8242042E-05 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00196648470781 -0.00000000000000 -0.00000000000000
|
|
2 -0.00196648470781 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.1353505E-03 1.9664847E-03 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
|
|
= 6.350126503080 6.350126503080 6.350126503080 angstroms
|
|
prteigrs : about to open file t02o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.36102 Average Vxc (hartree)= -0.04810
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.36102 -0.01240
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, itime: 3, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.01505321337419E+00
|
|
hartree : 7.93091693662717E-01
|
|
xc : -6.31637927402032E-01
|
|
Ewald energy : 2.00318565363498E-01
|
|
psp_core : -1.11193990319380E-05
|
|
local_psp : -2.49845675849409E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -1.12164233289474E+00
|
|
total_energy_eV : -3.05214400740248E+01
|
|
band_energy : -7.22044162561769E-01
|
|
...
|
|
|
|
rms coord change= 2.2024E-03 atom, delta coord (reduced):
|
|
1 -0.003814627646 0.000000000000 0.000000000000
|
|
2 0.003814627646 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.34063810E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10023925E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10023925E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.4728E-01 GPa]
|
|
- sigma(1 1)= 3.94429281E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.23701510E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.23701510E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2629, }
|
|
cutoff_energies: {ecut: 16.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 4, optcell: 0, iscf: 2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
|
|
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
|
|
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
|
|
Unit cell volume ucvol= 1.7280000E+03 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= 45 45 45
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.03632
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t02o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 5257.000 5257.000
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 4] Conjugate gradient of potential and ionic degrees of freedom
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
|
|
solver: {iscf: 2, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1202219143090 -1.120E+00 3.183E-18 1.200E-09 3.246E-02 3.246E-02
|
|
ETOT 2 -1.1202219143092 -2.456E-13 6.946E-21 1.519E-11 2.058E-07 3.246E-02
|
|
ETOT 3 -1.1202219143093 -4.108E-14 2.417E-16 4.057E-12 2.968E-08 3.246E-02
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 2.968E-08 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.16024557E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13415670E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13415670E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -4.108E-14, res2: 4.057E-12, residm: 2.417E-16, diffor: 2.968E-08, }
|
|
etotal : -1.12022191E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.69007163E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.16024557E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.13415670E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.13415670E-05, ]
|
|
pressure_GPa: -1.0867E-01
|
|
xred :
|
|
- [ -5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.24644477E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 3.24644477E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.24644477E-02, max: 3.24644477E-02, mean: 3.24644477E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46541262
|
|
2 2.00000 1.46541262
|
|
|
|
---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)
|
|
-5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.24644E-02 1.87434E-02 (free atoms)
|
|
-3.24644477073619E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
3.24644477073619E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.89573372488343E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.89573372488343E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12022191430929E+00
|
|
|
|
--- Iteration: ( 2/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
|
|
solver: {iscf: 2, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1202219143092 -1.120E+00 1.439E-23 1.729E-13 7.917E-09 3.246E-02
|
|
ETOT 2 -1.1215218888416 -1.300E-03 3.051E-10 9.527E-02 2.457E-02 7.892E-03
|
|
ETOT 3 -1.1216239894495 -1.021E-04 2.554E-07 1.536E-02 4.757E-03 3.135E-03
|
|
ETOT 4 -1.1216391272134 -1.514E-05 9.102E-08 4.213E-03 1.796E-03 1.338E-03
|
|
ETOT 5 -1.1216418278036 -2.701E-06 1.097E-08 9.482E-04 8.120E-04 5.264E-04
|
|
ETOT 6 -1.1216422510596 -4.233E-07 1.814E-09 2.034E-04 3.110E-04 2.154E-04
|
|
ETOT 7 -1.1216423215130 -7.045E-08 2.894E-10 4.172E-05 1.287E-04 8.665E-05
|
|
ETOT 8 -1.1216423329424 -1.143E-08 4.595E-11 8.249E-06 5.180E-05 3.485E-05
|
|
ETOT 9 -1.1216423347914 -1.849E-09 7.318E-12 1.587E-06 2.090E-05 1.395E-05
|
|
|
|
At SCF step 9, forces are converged :
|
|
for the second time, max diff in force= 2.090E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.33627533E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10094870E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10094870E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -1.849E-09, res2: 1.587E-06, residm: 7.318E-12, diffor: 2.090E-05, }
|
|
etotal : -1.12164233E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61018177E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.33627533E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10094870E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10094870E-05, ]
|
|
pressure_GPa: -3.4699E-01
|
|
xred :
|
|
- [ -6.2141E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2141E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.39462701E-05, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.39462701E-05, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.39462701E-05, max: 1.39462701E-05, mean: 1.39462701E-05, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43595041
|
|
2 2.00000 1.43595041
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.45693322331140E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.45693322331140E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.21411101942617E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.21411101942617E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.39463E-05 8.05188E-06 (free atoms)
|
|
-1.39462701269364E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.39462701269364E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.67355241523236E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.67355241523236E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12164233479144E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.42042E-03
|
|
Relative =-1.26718E-03
|
|
|
|
--- Iteration: ( 3/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
|
|
solver: {iscf: 2, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216423348089 -1.122E+00 1.999E-17 6.076E-09 6.050E-08 1.401E-05
|
|
ETOT 2 -1.1216423348106 -1.641E-12 3.118E-20 3.081E-10 4.504E-07 1.446E-05
|
|
ETOT 3 -1.1216423348104 1.672E-13 1.165E-15 4.374E-11 5.333E-08 1.440E-05
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 5.333E-08 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.33637715E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10073917E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10073917E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 1.672E-13, res2: 4.374E-11, residm: 1.165E-15, diffor: 5.333E-08, }
|
|
etotal : -1.12164233E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61028218E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.33637715E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10073917E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10073917E-05, ]
|
|
pressure_GPa: -3.4696E-01
|
|
xred :
|
|
- [ -6.2141E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2141E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.44038489E-05, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.44038489E-05, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.44038489E-05, max: 1.44038489E-05, mean: 1.44038489E-05, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43595414
|
|
2 2.00000 1.43595414
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.45693322331140E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.45693322331140E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.21411101942617E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.21411101942617E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44038E-05 8.31607E-06 (free atoms)
|
|
-1.44038489329569E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.44038489329569E-05 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.72846187195482E-04 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.72846187195482E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12164233481039E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.89506E-11
|
|
Relative =-1.68954E-11
|
|
|
|
At Broyd/MD step 3, gradients are converged :
|
|
max grad (force/stress) = 1.4404E-05 < tolmxf= 1.0000E-03 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.603E-16; max= 11.652E-16
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.062141110194 0.000000000000 0.000000000000
|
|
0.062141110194 0.000000000000 0.000000000000
|
|
rms dE/dt= 9.9793E-05; max dE/dt= 1.7285E-04; dE/dt below (all hartree)
|
|
1 0.000172846187 0.000000000000 0.000000000000
|
|
2 -0.000172846187 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.39460391077540 0.00000000000000 0.00000000000000
|
|
2 0.39460391077540 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00001440384893 -0.00000000000000 -0.00000000000000
|
|
2 0.00001440384893 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.3160661E-06 1.4403849E-05 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00074067563004 -0.00000000000000 -0.00000000000000
|
|
2 0.00074067563004 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.2762927E-04 7.4067563E-04 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
|
|
= 6.350126503080 6.350126503080 6.350126503080 angstroms
|
|
prteigrs : about to open file t02o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.36103 Average Vxc (hartree)= -0.04810
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.36103 -0.01240
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, itime: 3, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.01510924843864E+00
|
|
hartree : 7.93136909263088E-01
|
|
xc : -6.31657758646728E-01
|
|
Ewald energy : 2.00391856939095E-01
|
|
psp_core : -1.11193990319380E-05
|
|
local_psp : -2.49861147140545E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -1.12164233481039E+00
|
|
total_energy_eV : -3.05214401261521E+01
|
|
band_energy : -7.22056436870286E-01
|
|
...
|
|
|
|
rms coord change= 2.1984E-03 atom, delta coord (reduced):
|
|
1 -0.003807776861 0.000000000000 0.000000000000
|
|
2 0.003807776861 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.33637715E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10073917E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10073917E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.4696E-01 GPa]
|
|
- sigma(1 1)= 3.93175665E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.23848590E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.23848590E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2629, }
|
|
cutoff_energies: {ecut: 16.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 5, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
|
|
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
|
|
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
|
|
Unit cell volume ucvol= 1.7280000E+03 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= 45 45 45
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.03632
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t02o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 5257.000 5257.000
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 5] Simple relaxation of ionic positions
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1202219143090 -1.120E+00 3.183E-18 1.200E-09 3.246E-02 3.246E-02
|
|
ETOT 2 -1.1202219143092 -2.456E-13 6.946E-21 1.519E-11 2.058E-07 3.246E-02
|
|
ETOT 3 -1.1202219143092 4.907E-14 2.082E-16 3.656E-12 2.754E-08 3.246E-02
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 2.754E-08 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.16024563E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13415708E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13415708E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 4.907E-14, res2: 3.656E-12, residm: 2.082E-16, diffor: 2.754E-08, }
|
|
etotal : -1.12022191E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.69007159E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.16024563E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.13415708E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.13415708E-05, ]
|
|
pressure_GPa: -1.0867E-01
|
|
xred :
|
|
- [ -5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.24644498E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 3.24644498E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.24644498E-02, max: 3.24644498E-02, mean: 3.24644498E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46541261
|
|
2 2.00000 1.46541261
|
|
|
|
---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)
|
|
-5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.24644E-02 1.87434E-02 (free atoms)
|
|
-3.24644498432733E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
3.24644498432733E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.89573398119280E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.89573398119280E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12022191430919E+00
|
|
|
|
--- Iteration: ( 2/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1202219143094 -1.120E+00 3.070E-23 5.777E-14 4.897E-09 3.246E-02
|
|
ETOT 2 -1.1215218888250 -1.300E-03 3.051E-10 9.527E-02 2.457E-02 7.892E-03
|
|
ETOT 3 -1.1200884545023 1.433E-03 1.446E-05 3.023E+00 4.119E-03 1.201E-02
|
|
ETOT 4 -1.1200896322233 -1.178E-06 2.668E-10 3.021E+00 2.061E-06 1.201E-02
|
|
ETOT 5 -1.1200894564179 1.758E-07 1.698E-14 3.021E+00 2.393E-06 1.201E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 2.393E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.26203968E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.32441313E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.32441313E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 1.758E-07, res2: 3.021E+00, residm: 1.698E-14, diffor: 2.393E-06, }
|
|
etotal : -1.12008946E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.69006982E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 6.26203968E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.32441313E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.32441313E-06, ]
|
|
pressure_GPa: -1.0700E-01
|
|
xred :
|
|
- [ -6.1039E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.1039E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.20068011E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.20068011E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.20068011E-02, max: 1.20068011E-02, mean: 1.20068011E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46329444
|
|
2 2.00000 1.46329444
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.32464454740178E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.32464454740178E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.10387045616815E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.10387045616815E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20068E-02 6.93213E-03 (free atoms)
|
|
-1.20068010701803E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.20068010701803E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.44081612842164E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.44081612842164E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12008945641788E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.32458E-04
|
|
Relative = 1.18250E-04
|
|
|
|
--- Iteration: ( 3/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1214417190161 -1.121E+00 4.320E-10 2.790E-01 7.509E-04 1.126E-02
|
|
ETOT 2 -1.1216395423693 -1.978E-04 1.410E-11 1.186E-02 1.055E-02 7.068E-04
|
|
ETOT 3 -1.1216394769919 6.538E-08 4.563E-09 2.370E-03 5.809E-04 1.288E-03
|
|
ETOT 4 -1.1216389533357 5.237E-07 1.537E-09 2.028E-03 8.842E-05 1.199E-03
|
|
ETOT 5 -1.1216384974179 4.559E-07 5.229E-10 3.046E-03 3.456E-07 1.199E-03
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 3.456E-07 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.23581294E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.12828588E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.12828588E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 4.559E-07, res2: 3.046E-03, residm: 5.229E-10, diffor: 3.456E-07, }
|
|
etotal : -1.12163850E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61097652E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.23581294E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.12828588E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.12828588E-05, ]
|
|
pressure_GPa: -3.4250E-01
|
|
xred :
|
|
- [ -6.1977E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.1977E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.19892030E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.19892030E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.19892030E-03, max: 1.19892030E-03, mean: 1.19892030E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43653306
|
|
2 2.00000 1.43653306
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.43720365508326E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.43720365508326E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.19766971256938E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.19766971256938E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.19892E-03 6.92197E-04 (free atoms)
|
|
-1.19892029897112E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.19892029897112E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.43870435876535E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.43870435876535E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12163849741787E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.54904E-03
|
|
Relative =-1.38201E-03
|
|
|
|
--- Iteration: ( 4/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, itime: 4, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216397614805 -1.122E+00 4.421E-13 2.662E-04 3.036E-05 1.169E-03
|
|
ETOT 2 -1.1216418884392 -2.127E-06 6.473E-13 1.305E-04 6.654E-04 5.032E-04
|
|
ETOT 3 -1.1216415964391 2.920E-07 5.245E-09 6.974E-04 3.805E-05 5.412E-04
|
|
ETOT 4 -1.1216415889383 7.501E-09 2.963E-13 7.126E-04 3.376E-07 5.409E-04
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 3.376E-07 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.29559299E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.08951852E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.08951852E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, itime: 4, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 7.501E-09, res2: 7.126E-04, residm: 2.963E-13, diffor: 3.376E-07, }
|
|
etotal : -1.12164159E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61243771E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.29559299E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.08951852E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.08951852E-05, ]
|
|
pressure_GPa: -3.4076E-01
|
|
xred :
|
|
- [ -6.2074E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2074E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.40889628E-04, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 5.40889628E-04, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 5.40889628E-04, max: 5.40889628E-04, mean: 5.40889628E-04, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43675833
|
|
2 2.00000 1.43675833
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.44888924157632E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.44888924157632E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.20740770131360E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.20740770131360E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.40890E-04 3.12283E-04 (free atoms)
|
|
-5.40889628347806E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
5.40889628347806E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
6.49067554017367E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
-6.49067554017367E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12164158893831E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-3.09152E-06
|
|
Relative =-2.75625E-06
|
|
|
|
--- Iteration: ( 5/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, itime: 5, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216418891721 -1.122E+00 1.065E-13 6.133E-05 1.382E-05 5.547E-04
|
|
ETOT 2 -1.1216422878532 -3.987E-07 4.400E-14 2.690E-05 4.002E-04 1.545E-04
|
|
ETOT 3 -1.1216422800505 7.803E-09 1.984E-10 1.937E-05 1.815E-05 1.727E-04
|
|
ETOT 4 -1.1216422713556 8.695E-09 6.620E-12 3.953E-05 4.535E-06 1.772E-04
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 4.535E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.32375961E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09828411E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09828411E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, itime: 5, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 8.695E-09, res2: 3.953E-05, residm: 6.620E-12, diffor: 4.535E-06, }
|
|
etotal : -1.12164227E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61080127E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.32375961E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.09828411E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.09828411E-05, ]
|
|
pressure_GPa: -3.4524E-01
|
|
xred :
|
|
- [ -6.2120E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2120E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.77226002E-04, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.77226002E-04, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.77226002E-04, max: 1.77226002E-04, mean: 1.77226002E-04, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43617690
|
|
2 2.00000 1.43617690
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.45443631619943E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.45443631619943E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.21203026349953E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.21203026349953E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.77226E-04 1.02321E-04 (free atoms)
|
|
-1.77226002428849E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.77226002428849E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.12671202914619E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
-2.12671202914619E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12164227135564E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-6.82417E-07
|
|
Relative =-6.08409E-07
|
|
|
|
At Broyd/MD step 5, gradients are converged :
|
|
max grad (force/stress) = 1.7723E-04 < tolmxf= 1.0000E-03 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.634E-13; max= 66.197E-13
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.062120302635 0.000000000000 0.000000000000
|
|
0.062120302635 0.000000000000 0.000000000000
|
|
rms dE/dt= 1.2279E-03; max dE/dt= 2.1267E-03; dE/dt below (all hartree)
|
|
1 0.002126712029 0.000000000000 0.000000000000
|
|
2 -0.002126712029 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.39447178014183 0.00000000000000 0.00000000000000
|
|
2 0.39447178014183 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00017722600243 -0.00000000000000 -0.00000000000000
|
|
2 0.00017722600243 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0232148E-04 1.7722600E-04 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00911332669620 -0.00000000000000 -0.00000000000000
|
|
2 0.00911332669620 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.2615816E-03 9.1133267E-03 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
|
|
= 6.350126503080 6.350126503080 6.350126503080 angstroms
|
|
prteigrs : about to open file t02o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.36108 Average Vxc (hartree)= -0.04809
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.36108 -0.01240
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, itime: 5, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.01540975385927E+00
|
|
hartree : 7.93368719380166E-01
|
|
xc : -6.31760613642285E-01
|
|
Ewald energy : 2.00614562318005E-01
|
|
psp_core : -1.11193990319380E-05
|
|
local_psp : -2.49926357387176E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -1.12164227135564E+00
|
|
total_energy_eV : -3.05214383994607E+01
|
|
band_energy : -7.22160254857637E-01
|
|
...
|
|
|
|
rms coord change= 2.1864E-03 atom, delta coord (reduced):
|
|
1 -0.003786969302 0.000000000000 0.000000000000
|
|
2 0.003786969302 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.32375961E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09828411E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09828411E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.4524E-01 GPa]
|
|
- sigma(1 1)= 3.89463458E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.23126285E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.23126285E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2629, }
|
|
cutoff_energies: {ecut: 16.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 7, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
|
|
R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000
|
|
R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333
|
|
Unit cell volume ucvol= 1.7280000E+03 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= 45 45 45
|
|
ecut(hartree)= 16.000 => boxcut(ratio)= 2.03632
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t02o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 5257.000 5257.000
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 7] Verlet algorithm blocking every atom where dot(vel,force)<0
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1202219143090 -1.120E+00 3.183E-18 1.200E-09 3.246E-02 3.246E-02
|
|
ETOT 2 -1.1202219143092 -2.456E-13 6.946E-21 1.519E-11 2.058E-07 3.246E-02
|
|
ETOT 3 -1.1202219143092 4.907E-14 2.082E-16 3.656E-12 2.754E-08 3.246E-02
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 2.754E-08 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.16024563E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13415708E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13415708E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: 4.907E-14, res2: 3.656E-12, residm: 2.082E-16, diffor: 2.754E-08, }
|
|
etotal : -1.12022191E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.69007159E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.16024563E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.13415708E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.13415708E-05, ]
|
|
pressure_GPa: -1.0867E-01
|
|
xred :
|
|
- [ -5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.8333E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.24644498E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 3.24644498E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.24644498E-02, max: 3.24644498E-02, mean: 3.24644498E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46541261
|
|
2 2.00000 1.46541261
|
|
|
|
---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)
|
|
-5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
5.83333333333333E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.24644E-02 1.87434E-02 (free atoms)
|
|
-3.24644498432733E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
3.24644498432733E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.89573398119280E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.89573398119280E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12022191430919E+00
|
|
|
|
--- Iteration: ( 2/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1205335576518 -1.121E+00 2.379E-09 6.998E-01 5.815E-02 2.569E-02
|
|
ETOT 2 -1.1205954966464 -6.194E-05 2.421E-12 2.453E-02 1.835E-03 2.385E-02
|
|
ETOT 3 -1.1205964120704 -9.154E-07 1.202E-08 4.079E-03 3.802E-04 2.347E-02
|
|
ETOT 4 -1.1205965583310 -1.463E-07 9.410E-09 3.261E-05 1.158E-04 2.359E-02
|
|
ETOT 5 -1.1205965609095 -2.578E-09 3.827E-11 1.712E-06 7.656E-06 2.358E-02
|
|
ETOT 6 -1.1205965609257 -1.628E-11 2.838E-13 2.647E-08 8.260E-07 2.358E-02
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 8.260E-07 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.32643221E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.06786192E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.06786192E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -1.628E-11, res2: 2.647E-08, residm: 2.838E-13, diffor: 8.260E-07, }
|
|
etotal : -1.12059656E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.54052572E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.32643221E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.06786192E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.06786192E-05, ]
|
|
pressure_GPa: -5.3567E-01
|
|
xred :
|
|
- [ -6.5695E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.5695E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.35801381E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -2.35801381E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.35801381E-02, max: 2.35801381E-02, mean: 2.35801381E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.38658483
|
|
2 2.00000 1.38658483
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.88345263417774E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.88345263417774E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.56954386181478E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.56954386181478E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.35801E-02 1.36140E-02 (free atoms)
|
|
2.35801381207872E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.35801381207872E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.82961657449446E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.82961657449446E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12059656092574E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-3.74647E-04
|
|
Relative =-3.34384E-04
|
|
List of stopped atoms (ionmov=7) :
|
|
1 2
|
|
|
|
--- Iteration: ( 3/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1212795226516 -1.121E+00 1.059E-09 4.542E-01 3.877E-02 1.519E-02
|
|
ETOT 2 -1.1213403390500 -6.082E-05 1.107E-12 1.023E-02 6.555E-04 1.454E-02
|
|
ETOT 3 -1.1213413232878 -9.842E-07 1.920E-08 2.397E-03 3.862E-04 1.415E-02
|
|
ETOT 4 -1.1213414434966 -1.202E-07 6.372E-09 2.563E-05 1.059E-04 1.426E-02
|
|
ETOT 5 -1.1213414439921 -4.955E-10 2.392E-12 6.562E-07 8.564E-07 1.426E-02
|
|
ETOT 6 -1.1213414439967 -4.585E-12 2.858E-14 1.836E-08 6.718E-08 1.426E-02
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 6.718E-08 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.12783031E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.11649745E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.11649745E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -4.585E-12, res2: 1.836E-08, residm: 2.858E-14, diffor: 6.718E-08, }
|
|
etotal : -1.12134144E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.64716914E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.12783031E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.11649745E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.11649745E-05, ]
|
|
pressure_GPa: -2.3986E-01
|
|
xred :
|
|
- [ -6.0348E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.0348E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.42570265E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.42570265E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.42570265E-02, max: 1.42570265E-02, mean: 1.42570265E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.45089900
|
|
2 2.00000 1.45089900
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.24176810732903E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.24176810732903E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.03480675610753E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.03480675610753E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.42570E-02 8.23130E-03 (free atoms)
|
|
-1.42570265253375E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.42570265253375E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.71084318304050E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.71084318304050E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12134144399671E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-7.44883E-04
|
|
Relative =-6.64499E-04
|
|
List of stopped atoms (ionmov=7) :
|
|
1 2
|
|
|
|
--- Iteration: ( 4/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 4, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1214512668388 -1.121E+00 4.413E-10 1.345E-01 2.535E-02 1.109E-02
|
|
ETOT 2 -1.1214625588900 -1.129E-05 4.572E-13 4.630E-03 7.285E-04 1.036E-02
|
|
ETOT 3 -1.1214627385850 -1.797E-07 2.786E-09 7.991E-04 1.717E-04 1.019E-02
|
|
ETOT 4 -1.1214627665264 -2.794E-08 1.799E-09 6.633E-06 5.222E-05 1.024E-02
|
|
ETOT 5 -1.1214627671434 -6.170E-10 9.239E-12 3.247E-07 4.286E-06 1.024E-02
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 4.286E-06 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.17845440E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.08777094E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.08777094E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 4, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -6.170E-10, res2: 3.247E-07, residm: 9.239E-12, diffor: 4.286E-06, }
|
|
etotal : -1.12146277E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.58146900E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.17845440E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.08777094E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.08777094E-05, ]
|
|
pressure_GPa: -4.2700E-01
|
|
xred :
|
|
- [ -6.3581E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.3581E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.02385204E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -1.02385204E-02, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.02385204E-02, max: 1.02385204E-02, mean: 1.02385204E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.41590513
|
|
2 2.00000 1.41590513
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.62974349887755E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.62974349887755E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.35811958239796E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.35811958239796E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.02385E-02 5.91121E-03 (free atoms)
|
|
1.02385203747908E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.02385203747908E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.22862244497490E-01 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.22862244497490E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12146276714344E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.21323E-04
|
|
Relative =-1.08189E-04
|
|
List of stopped atoms (ionmov=7) :
|
|
1 2
|
|
|
|
--- Iteration: ( 5/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 5, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1215583727499 -1.122E+00 2.236E-10 8.910E-02 1.745E-02 7.208E-03
|
|
ETOT 2 -1.1215706933622 -1.232E-05 2.295E-13 1.932E-03 2.819E-04 6.927E-03
|
|
ETOT 3 -1.1215708880463 -1.947E-07 3.725E-09 4.564E-04 1.687E-04 6.758E-03
|
|
ETOT 4 -1.1215709109510 -2.290E-08 1.217E-09 5.112E-06 4.539E-05 6.803E-03
|
|
ETOT 5 -1.1215709110299 -7.888E-11 3.729E-13 1.374E-07 1.445E-07 6.803E-03
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 1.445E-07 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.94701458E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10852739E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10852739E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 5, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -7.888E-11, res2: 1.374E-07, residm: 3.729E-13, diffor: 1.445E-07, }
|
|
etotal : -1.12157091E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.62828115E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.94701458E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10852739E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10852739E-05, ]
|
|
pressure_GPa: -2.9536E-01
|
|
xred :
|
|
- [ -6.1259E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.1259E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -6.80307758E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 6.80307758E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 6.80307758E-03, max: 6.80307758E-03, mean: 6.80307758E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.44160278
|
|
2 2.00000 1.44160278
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.35112341324978E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.35112341324978E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.12593617770815E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.12593617770815E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.80308E-03 3.92776E-03 (free atoms)
|
|
-6.80307758234877E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
6.80307758234877E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
8.16369309881852E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
-8.16369309881852E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12157091102990E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.08144E-04
|
|
Relative =-9.64264E-05
|
|
List of stopped atoms (ionmov=7) :
|
|
1 2
|
|
|
|
--- Iteration: ( 6/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 6, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216013855069 -1.122E+00 9.787E-11 3.063E-02 1.201E-02 5.204E-03
|
|
ETOT 2 -1.1216039128059 -2.527E-06 1.035E-13 1.040E-03 3.272E-04 4.876E-03
|
|
ETOT 3 -1.1216039542816 -4.148E-08 6.874E-10 1.830E-04 8.318E-05 4.793E-03
|
|
ETOT 4 -1.1216039605884 -6.307E-09 4.059E-10 1.551E-06 2.508E-05 4.818E-03
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 2.508E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.72943222E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09421421E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09421421E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 6, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -6.307E-09, res2: 1.551E-06, residm: 4.059E-10, diffor: 2.508E-05, }
|
|
etotal : -1.12160396E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.59708689E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.72943222E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.09421421E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.09421421E-05, ]
|
|
pressure_GPa: -3.8422E-01
|
|
xred :
|
|
- [ -6.2802E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2802E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.81825874E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -4.81825874E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 4.81825874E-03, max: 4.81825874E-03, mean: 4.81825874E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.42120279
|
|
2 2.00000 1.42120279
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.53625505230902E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.53625505230902E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.28021254359085E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.28021254359085E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.81826E-03 2.78182E-03 (free atoms)
|
|
4.81825873582954E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-4.81825873582954E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-5.78191048299544E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
5.78191048299544E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12160396058835E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-3.30496E-05
|
|
Relative =-2.94668E-05
|
|
List of stopped atoms (ionmov=7) :
|
|
1 2
|
|
|
|
--- Iteration: ( 7/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 7, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216224695920 -1.122E+00 5.106E-11 2.001E-02 8.294E-03 3.475E-03
|
|
ETOT 2 -1.1216252668317 -2.797E-06 5.281E-14 4.235E-04 1.301E-04 3.345E-03
|
|
ETOT 3 -1.1216253104869 -4.366E-08 8.289E-10 1.009E-04 7.935E-05 3.266E-03
|
|
ETOT 4 -1.1216253155576 -5.071E-09 2.714E-10 1.116E-06 2.126E-05 3.287E-03
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 2.126E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.07367536E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10479193E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10479193E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 7, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -5.071E-09, res2: 1.116E-06, residm: 2.714E-10, diffor: 2.126E-05, }
|
|
etotal : -1.12162532E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61901215E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.07367536E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10479193E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10479193E-05, ]
|
|
pressure_GPa: -3.2199E-01
|
|
xred :
|
|
- [ -6.1709E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.1709E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.28729895E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 3.28729895E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 3.28729895E-03, max: 3.28729895E-03, mean: 3.28729895E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43852394
|
|
2 2.00000 1.43852394
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.40513613937908E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.40513613937908E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.17094678281590E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.17094678281590E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.28730E-03 1.89792E-03 (free atoms)
|
|
-3.28729895382512E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
3.28729895382512E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.94475874459014E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
-3.94475874459014E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12162531555762E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.13550E-05
|
|
Relative =-1.90395E-05
|
|
List of stopped atoms (ionmov=7) :
|
|
1 2
|
|
|
|
--- Iteration: ( 8/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 8, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216330789225 -1.122E+00 2.246E-11 7.131E-03 5.775E-03 2.488E-03
|
|
ETOT 2 -1.1216336627599 -5.838E-07 2.405E-14 2.410E-04 1.529E-04 2.335E-03
|
|
ETOT 3 -1.1216336724869 -9.727E-09 1.660E-10 4.272E-05 4.043E-05 2.295E-03
|
|
ETOT 4 -1.1216336739455 -1.459E-09 9.355E-11 3.648E-07 1.209E-05 2.307E-03
|
|
|
|
At SCF step 4, forces are converged :
|
|
for the second time, max diff in force= 1.209E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.52436359E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.09764809E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.09764809E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 8, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -1.459E-09, res2: 3.648E-07, residm: 9.355E-11, diffor: 1.209E-05, }
|
|
etotal : -1.12163367E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.60399736E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.52436359E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.09764809E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.09764809E-05, ]
|
|
pressure_GPa: -3.6479E-01
|
|
xred :
|
|
- [ -6.2455E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2455E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.30695428E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -2.30695428E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.30695428E-03, max: 2.30695428E-03, mean: 2.30695428E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.42350495
|
|
2 2.00000 1.42350495
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.49459315879899E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.49459315879899E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.24549429899916E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.24549429899916E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.30695E-03 1.33192E-03 (free atoms)
|
|
2.30695428480918E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-2.30695428480918E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.76834514177102E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
2.76834514177102E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12163367394548E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-8.35839E-06
|
|
Relative =-7.45200E-06
|
|
List of stopped atoms (ionmov=7) :
|
|
1 2
|
|
|
|
--- Iteration: ( 9/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 9, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216376532938 -1.122E+00 1.186E-11 4.624E-03 3.985E-03 1.678E-03
|
|
ETOT 2 -1.1216383035882 -6.503E-07 1.237E-14 9.791E-05 6.086E-05 1.618E-03
|
|
ETOT 3 -1.1216383136853 -1.010E-08 1.906E-10 2.321E-05 3.798E-05 1.580E-03
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 3.798E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.21004467E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10094493E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10094493E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 9, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -1.010E-08, res2: 2.321E-05, residm: 1.906E-10, diffor: 3.798E-05, }
|
|
etotal : -1.12163831E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61509034E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.21004467E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10094493E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10094493E-05, ]
|
|
pressure_GPa: -3.3461E-01
|
|
xred :
|
|
- [ -6.1932E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.1932E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.57957372E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.57957372E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.57957372E-03, max: 1.57957372E-03, mean: 1.57957372E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43754732
|
|
2 2.00000 1.43754732
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.43181418519305E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.43181418519305E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.19317848766088E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.19317848766088E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57957E-03 9.11967E-04 (free atoms)
|
|
-1.57957372117835E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.57957372117835E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.89548846541402E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
-1.89548846541402E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12163831368533E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-4.63974E-06
|
|
Relative =-4.13658E-06
|
|
List of stopped atoms (ionmov=7) :
|
|
1 2
|
|
|
|
--- Iteration: (10/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 10, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216402595648 -1.122E+00 5.230E-12 1.690E-03 2.754E-03 1.175E-03
|
|
ETOT 2 -1.1216404026420 -1.431E-07 5.672E-15 5.589E-05 6.765E-05 1.107E-03
|
|
ETOT 3 -1.1216404050485 -2.407E-09 4.308E-11 1.014E-05 2.005E-05 1.087E-03
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 2.005E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.42552441E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10037283E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10037283E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 10, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -2.407E-09, res2: 1.014E-05, residm: 4.308E-11, diffor: 2.005E-05, }
|
|
etotal : -1.12164041E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.60694552E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.42552441E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10037283E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10037283E-05, ]
|
|
pressure_GPa: -3.5563E-01
|
|
xred :
|
|
- [ -6.2290E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2290E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.08704549E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -1.08704549E-03, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.08704549E-03, max: 1.08704549E-03, mean: 1.08704549E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.42471997
|
|
2 2.00000 1.42471997
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.47479900617692E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.47479900617692E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.22899917181410E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.22899917181410E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.08705E-03 6.27606E-04 (free atoms)
|
|
1.08704549482813E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-1.08704549482813E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.30445459379376E-02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
1.30445459379376E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12164040504848E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.09136E-06
|
|
Relative =-1.86456E-06
|
|
List of stopped atoms (ionmov=7) :
|
|
1 2
|
|
|
|
--- Iteration: (11/12) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 11, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1216412909462 -1.122E+00 2.688E-12 1.055E-03 1.873E-03 7.855E-04
|
|
ETOT 2 -1.1216414418197 -1.509E-07 2.838E-15 2.181E-05 2.576E-05 7.598E-04
|
|
ETOT 3 -1.1216414441679 -2.348E-09 4.479E-11 5.261E-06 1.821E-05 7.416E-04
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 1.821E-05 < toldff= 1.000E-04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.27759780E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10081987E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10081987E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 11, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.0000000, ]
|
|
lattice_lengths: [ 12.00000, 12.00000, 12.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7280000E+03
|
|
convergence: {deltae: -2.348E-09, res2: 5.261E-06, residm: 4.479E-11, diffor: 1.821E-05, }
|
|
etotal : -1.12164144E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.61252879E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.27759780E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.10081987E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.10081987E-05, ]
|
|
pressure_GPa: -3.4121E-01
|
|
xred :
|
|
- [ -6.2043E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 6.2043E-02, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.41556663E-04, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 7.41556663E-04, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 7.41556663E-04, max: 7.41556663E-04, mean: 7.41556663E-04, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43669773
|
|
2 2.00000 1.43669773
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-7.44521731880772E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
7.44521731880772E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
-6.20434776567310E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
6.20434776567310E-02 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.41557E-04 4.28138E-04 (free atoms)
|
|
-7.41556662735464E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
7.41556662735464E-04 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
8.89867995282556E-03 0.00000000000000E+00 0.00000000000000E+00
|
|
-8.89867995282556E-03 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -1.12164144416789E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.03912E-06
|
|
Relative =-9.26428E-07
|
|
|
|
At Broyd/MD step 11, gradients are converged :
|
|
max grad (force/stress) = 7.4156E-04 < tolmxf= 1.0000E-03 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.913E-12; max= 44.786E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.062043477657 0.000000000000 0.000000000000
|
|
0.062043477657 0.000000000000 0.000000000000
|
|
rms dE/dt= 5.1377E-03; max dE/dt= 8.8987E-03; dE/dt below (all hartree)
|
|
1 0.008898679953 0.000000000000 0.000000000000
|
|
2 -0.008898679953 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.39398393181126 0.00000000000000 0.00000000000000
|
|
2 0.39398393181126 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00074155666274 -0.00000000000000 -0.00000000000000
|
|
2 0.00074155666274 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.2813794E-04 7.4155666E-04 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.03813237357180 -0.00000000000000 -0.00000000000000
|
|
2 0.03813237357180 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.2015736E-02 3.8132374E-02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 12.000000000000 12.000000000000 12.000000000000 bohr
|
|
= 6.350126503080 6.350126503080 6.350126503080 angstroms
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.36125 Average Vxc (hartree)= -0.04806
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.36125 -0.01239
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, itime: 11, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.01611483683922E+00
|
|
hartree : 7.93908800435045E-01
|
|
xc : -6.32001279200814E-01
|
|
Ewald energy : 2.01438138572032E-01
|
|
psp_core : -1.11193990319380E-05
|
|
local_psp : -2.50109082141434E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -1.12164144416789E+00
|
|
total_energy_eV : -3.05214158905373E+01
|
|
band_energy : -7.22505757696602E-01
|
|
...
|
|
|
|
rms coord change= 2.1421E-03 atom, delta coord (reduced):
|
|
1 -0.003710144323 0.000000000000 0.000000000000
|
|
2 0.003710144323 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.27759780E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.10081987E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.10081987E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.4121E-01 GPa]
|
|
- sigma(1 1)= 3.75882187E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.23872332E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.23872332E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr
|
|
amu 1.00794000E+00
|
|
diemac 2.00000000E+00
|
|
ecut 1.60000000E+01 Hartree
|
|
etotal1 -1.1202219143E+00
|
|
etotal2 -1.1216356939E+00
|
|
etotal3 -1.1216423327E+00
|
|
etotal4 -1.1216423329E+00
|
|
etotal5 -1.1216423348E+00
|
|
etotal6 -1.1216422714E+00
|
|
etotal7 -1.1216414442E+00
|
|
fcart1 -3.2464928696E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
3.2464928696E-02 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 2.0217444308E-03 -0.0000000000E+00 -0.0000000000E+00
|
|
-2.0217444308E-03 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -4.0364684587E-05 -0.0000000000E+00 -0.0000000000E+00
|
|
4.0364684587E-05 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 3.8242042146E-05 -0.0000000000E+00 -0.0000000000E+00
|
|
-3.8242042146E-05 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -1.4403848933E-05 -0.0000000000E+00 -0.0000000000E+00
|
|
1.4403848933E-05 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -1.7722600243E-04 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7722600243E-04 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart7 -7.4155666274E-04 -0.0000000000E+00 -0.0000000000E+00
|
|
7.4155666274E-04 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getden4 1
|
|
getden5 1
|
|
getden6 1
|
|
getden7 1
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
getwfk6 1
|
|
getwfk7 1
|
|
goprecon 1
|
|
goprecprm 1.0000000000E+00 2.0000000000E+00 3.0000000000E+00
|
|
ionmov1 0
|
|
ionmov2 1
|
|
ionmov3 2
|
|
ionmov4 3
|
|
ionmov5 4
|
|
ionmov6 5
|
|
ionmov7 7
|
|
iscf1 7
|
|
iscf2 7
|
|
iscf3 7
|
|
iscf4 7
|
|
iscf5 2
|
|
iscf6 7
|
|
iscf7 7
|
|
istwfk 2
|
|
jdtset 1 2 3 4 5 6 7
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 1.20000000E+04
|
|
P mkmem 1
|
|
natom 2
|
|
nband 2
|
|
ndtset 7
|
|
ngfft 45 45 45
|
|
nkpt 1
|
|
nsym 16
|
|
ntime1 5
|
|
ntime2 12
|
|
ntime3 12
|
|
ntime4 12
|
|
ntime5 12
|
|
ntime6 12
|
|
ntime7 12
|
|
ntypat 1
|
|
occ 2.000000 0.000000
|
|
optforces 1
|
|
spgroup 123
|
|
strten1 -1.1602448314E-05 1.1342272246E-05 1.1342272246E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 1.5011873784E-05 1.0980682469E-05 1.0980682469E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.3343332285E-05 1.1011138485E-05 1.1011138485E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 1.3406381026E-05 1.1002392536E-05 1.1002392536E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 1.3363771461E-05 1.1007391690E-05 1.1007391690E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 1.3237596111E-05 1.0982841051E-05 1.0982841051E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 1.2775978016E-05 1.1008198683E-05 1.1008198683E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
toldff 1.00000000E-04
|
|
tolmxf 1.00000000E-03
|
|
typat 1 1
|
|
vel1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
vel2 -6.4002672574E-06 -0.0000000000E+00 -0.0000000000E+00
|
|
6.4002672574E-06 -0.0000000000E+00 -0.0000000000E+00
|
|
vel3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
vel4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
vel5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
vel6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
vel7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xangst1 -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst2 -3.9634976646E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.9634976646E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst3 -3.9458353174E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.9458353174E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst4 -3.9464741413E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.9464741413E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst5 -3.9460391078E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.9460391078E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst6 -3.9447178014E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.9447178014E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst7 -3.9398393181E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.9398393181E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart1 -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart2 -7.4899251145E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.4899251145E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart3 -7.4565481153E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.4565481153E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart4 -7.4577553175E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.4577553175E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart5 -7.4569332233E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.4569332233E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart6 -7.4544363162E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.4544363162E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart7 -7.4452173188E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.4452173188E-01 0.0000000000E+00 0.0000000000E+00
|
|
xred1 -5.8333333333E-02 0.0000000000E+00 0.0000000000E+00
|
|
5.8333333333E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred2 -6.2416042621E-02 0.0000000000E+00 0.0000000000E+00
|
|
6.2416042621E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred3 -6.2137900961E-02 0.0000000000E+00 0.0000000000E+00
|
|
6.2137900961E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred4 -6.2147960979E-02 0.0000000000E+00 0.0000000000E+00
|
|
6.2147960979E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred5 -6.2141110194E-02 0.0000000000E+00 0.0000000000E+00
|
|
6.2141110194E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred6 -6.2120302635E-02 0.0000000000E+00 0.0000000000E+00
|
|
6.2120302635E-02 0.0000000000E+00 0.0000000000E+00
|
|
xred7 -6.2043477657E-02 0.0000000000E+00 0.0000000000E+00
|
|
6.2043477657E-02 0.0000000000E+00 0.0000000000E+00
|
|
znucl 1.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [3] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 10.6 wall= 10.8
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 12 WARNINGs and 37 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 10.6 wall= 10.8
|