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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t01/t01.abi
- output file -> t01.abo
- root for input files -> t01i
- root for output files -> t01o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 9 mffmem = 1 mkmem = 1
mpw = 893 nfft = 28800 nkpt = 1
================================================================================
P This job should need less than 9.486 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.125 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 1 ionmov = 13 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 9 mffmem = 1 mkmem = 1
mpw = 893 nfft = 28800 nkpt = 1
================================================================================
P This job should need less than 9.486 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.125 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 1 ionmov = 13 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 9 mffmem = 1 mkmem = 1
mpw = 893 nfft = 28800 nkpt = 1
================================================================================
P This job should need less than 9.486 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.125 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 1 ionmov = 13 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 9 mffmem = 1 mkmem = 1
mpw = 893 nfft = 28800 nkpt = 1
================================================================================
P This job should need less than 9.486 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.125 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 1 ionmov = 13 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 9 mffmem = 1 mkmem = 1
mpw = 893 nfft = 28800 nkpt = 1
================================================================================
P This job should need less than 9.486 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.125 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
================================================================================
DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 1 ionmov = 13 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 9 mffmem = 1 mkmem = 1
mpw = 893 nfft = 28800 nkpt = 1
================================================================================
P This job should need less than 9.486 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.125 Mbytes ; DEN or POT disk file : 0.222 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 2.69815390E+01
bmass1 1.00000000E+01
bmass2 1.00000000E+01
bmass3 1.00000000E+01
bmass4 1.00000000E+01
bmass5 2.00000000E+01
bmass6 2.00000000E+01
chkdilatmx 0
chkprim 0
dilatmx 1.50000000E+00
dtion 5.00000000E-02
ecut 1.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
enunit 2
- fftalg 512
getwfk -1
intxc 1
ionmov1 0
ionmov2 13
ionmov3 13
ionmov4 13
ionmov5 13
ionmov6 13
istwfk 2
ixc 7
jdtset 1 2 3 4 5 6
kptopt 0
mdtemp 5.00000000E+02 5.00000000E+02
P mkmem 1
natom 4
nband 9
ndtset 6
ngfft 32 30 30
nkpt 1
nline 5
nnos 3
nstep 13
nsym 1
ntime 9
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000
occopt 3
optcell1 0
optcell2 2
optcell3 1
optcell4 0
optcell5 2
optcell6 1
qmass1 1.00000000E+01 1.00000000E+01 1.00000000E+01
qmass2 1.00000000E+01 1.00000000E+01 1.00000000E+01
qmass3 1.00000000E+01 1.00000000E+01 1.00000000E+01
qmass4 1.00000000E+00 1.00000000E+00 1.00000000E+00
qmass5 1.00000000E+01 1.00000000E+01 1.00000000E+01
qmass6 1.00000000E+01 1.00000000E+01 1.00000000E+01
rprim 1.0100000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 2.0000000000E-02
3.0000000000E-02 0.0000000000E+00 1.0000000000E+00
spgroup 1
toldfe 1.00000000E-10 Hartree
tsmear1 2.00000000E-03 Hartree
tsmear2 1.00000000E-02 Hartree
tsmear3 1.00000000E-02 Hartree
tsmear4 1.00000000E-02 Hartree
tsmear5 1.00000000E-02 Hartree
tsmear6 1.00000000E-02 Hartree
typat 1 1 1 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.5119098047E-02 1.8150778255E+00 1.8736048247E+00
1.9337987322E+00 0.0000000000E+00 1.8558244705E+00
1.8856065638E+00 1.8891626347E+00 3.7783252693E-02
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0416000000E-01 3.4300000000E+00 3.5406000000E+00
3.6543500000E+00 0.0000000000E+00 3.5070000000E+00
3.5632800000E+00 3.5700000000E+00 7.1400000000E-02
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.1889169026E-18 4.9000000000E-01 4.9600000000E-01
5.0200000000E-01 0.0000000000E+00 5.0100000000E-01
5.0400000000E-01 5.1000000000E-01 -2.3009372185E-18
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 1, mband: 9, nsppol: 1, nspinor: 1, nspden: 1, mpw: 893, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0700000 0.0000000 0.0000000 G(1)= 0.1414427 0.0000849 -0.0042433
R(2)= 0.0000000 7.0000000 0.1400000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.2100000 0.0000000 7.0000000 G(3)= 0.0000000 -0.0028571 0.1428571
Unit cell volume ucvol= 3.4643000E+02 bohr^3
Angles (23,13,12)= 8.88547525E+01 8.82816420E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 30 30
ecut(hartree)= 22.500 => boxcut(ratio)= 2.00709
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
6.54267545E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1785.000 1785.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.0876120057133 -8.088E+00 2.032E-03 4.658E+00
ETOT 2 -8.0896109301118 -1.999E-03 9.812E-05 6.410E-01
ETOT 3 -8.0886333147851 9.776E-04 8.310E-05 1.727E+00
ETOT 4 -8.0895163516403 -8.830E-04 1.500E-04 4.660E-01
ETOT 5 -8.0897770920091 -2.607E-04 3.047E-05 1.181E-01
ETOT 6 -8.0898657517861 -8.866E-05 4.648E-05 3.524E-04
ETOT 7 -8.0898656199565 1.318E-07 6.327E-06 4.876E-04
ETOT 8 -8.0898659520233 -3.321E-07 9.750E-06 9.411E-06
ETOT 9 -8.0898659585270 -6.504E-09 1.219E-06 9.404E-08
ETOT 10 -8.0898659585785 -5.150E-11 1.856E-06 2.121E-09
ETOT 11 -8.0898659585810 -2.510E-12 2.272E-07 1.666E-11
At SCF step 11, etot is converged :
for the second time, diff in etot= 2.510E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.53033680E-03 sigma(3 2)= 1.83893374E-04
sigma(2 2)= -7.66810290E-04 sigma(3 1)= 3.34870181E-04
sigma(3 3)= -6.07361740E-04 sigma(2 1)= -9.55921176E-06
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -2.510E-12, res2: 1.666E-11, residm: 2.272E-07, diffor: null, }
etotal : -8.08986596E+00
entropy : 0.00000000E+00
fermie : 3.08166980E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.53033680E-03, -9.55921176E-06, 3.34870181E-04, ]
- [ -9.55921176E-06, -7.66810290E-04, 1.83893374E-04, ]
- [ 3.34870181E-04, 1.83893374E-04, -6.07361740E-04, ]
pressure_GPa: 3.8292E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -1.1889E-18, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 0.0000E+00, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -2.3009E-18, Al]
cartesian_forces: # hartree/bohr
- [ 1.20847753E-03, -7.29892529E-04, -7.61639869E-04, ]
- [ 1.07472620E-03, 6.44947380E-03, 1.91743808E-03, ]
- [ -9.02212281E-04, 9.46401726E-04, -1.17202173E-03, ]
- [ -1.38099145E-03, -6.66598299E-03, 1.62235211E-05, ]
force_length_stats: {min: 1.60413725E-03, max: 6.81375942E-03, mean: 4.24534461E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07249494
2 2.00000 1.07379273
3 2.00000 1.07654686
4 2.00000 1.06960726
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.264E-09; max= 22.723E-08
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.490000000000 0.496000000000
0.502000000000 0.000000000000 0.501000000000
0.504000000000 0.510000000000 -0.000000000000
rms dE/dt= 2.0120E-02; max dE/dt= 4.6660E-02; dE/dt below (all hartree)
1 -0.008543936144 0.005215877709 0.005077698513
2 -0.007598314288 -0.045414757475 -0.013647759333
3 0.006378640786 -0.006460728616 0.008393616395
4 0.009763609492 0.046659610074 0.000176443266
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.05511909804673 1.81507782546370 1.87360482473375
3 1.93379873221087 0.00000000000000 1.85582447052513
4 1.88560656382458 1.88916263466630 0.03778325269333
cartesian forces (hartree/bohr) at end:
1 0.00120847752553 -0.00072989252921 -0.00076163986899
2 0.00107472620220 0.00644947379534 0.00191743807727
3 -0.00090221228070 0.00094640172591 -0.00117202172940
4 -0.00138099144704 -0.00666598299204 0.00001622352111
frms,max,avg= 2.8639513E-03 6.6659830E-03 5.408E-12 -6.123E-11 4.125E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06214240768424 -0.03753257976047 -0.03916509347282
2 0.05526463868412 0.33164524906054 0.09859862197666
3 -0.04639361691082 0.04866592935507 -0.06026777543181
4 -0.07101342945753 -0.34277859865514 0.00083424692797
frms,max,avg= 1.4727028E-01 3.4277860E-01 2.781E-10 -3.149E-09 2.121E-09 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t01o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.30817 Average Vxc (hartree)= -0.37161
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.10675 0.23515 0.24241 0.24258 0.30181 0.30785 0.30816 0.56218
0.56336
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.91992 1.07803 1.00205 0.00000
0.00000
Fermi (or HOMO) energy (eV) = 8.38565 Average Vxc (eV)= -10.11216
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.90485 6.39877 6.59622 6.60096 8.21275 8.37714 8.38543 15.29763
15.32994
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.29860698886540E+00
hartree : 2.46857858381600E-02
xc : -3.46442086958278E+00
Ewald energy : -1.17476608299753E+01
psp_core : 1.88859955937541E-01
local_psp : 6.86178058333914E-01
non_local_psp : 1.93009023775045E+00
internal : -8.08366067283264E+00
'-kT*entropy' : -6.20528574833541E-03
total_energy : -8.08986595858097E+00
total_energy_eV : -2.20136447974894E+02
band_energy : 2.44689752869001E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.53033680E-03 sigma(3 2)= 1.83893374E-04
sigma(2 2)= -7.66810290E-04 sigma(3 1)= 3.34870181E-04
sigma(3 3)= -6.07361740E-04 sigma(2 1)= -9.55921176E-06
-Cartesian components of stress tensor (GPa) [Pressure= 3.8292E+01 GPa]
- sigma(1 1)= -7.44450662E+01 sigma(3 2)= 5.41032893E+00
- sigma(2 2)= -2.25603338E+01 sigma(3 1)= 9.85221922E+00
- sigma(3 3)= -1.78691963E+01 sigma(2 1)= -2.81241673E-01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 4, nkpt: 1, mband: 9, nsppol: 1, nspinor: 1, nspden: 1, mpw: 893, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 13, optcell: 2, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0700000 0.0000000 0.0000000 G(1)= 0.1414427 0.0000849 -0.0042433
R(2)= 0.0000000 7.0000000 0.1400000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.2100000 0.0000000 7.0000000 G(3)= 0.0000000 -0.0028571 0.1428571
Unit cell volume ucvol= 3.4643000E+02 bohr^3
Angles (23,13,12)= 8.88547525E+01 8.82816420E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 30 30
ecut(hartree)= 22.500 => boxcut(ratio)= 2.00709
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t01o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1785.000 1785.000
================================================================================
=== [ionmov=13] Isothermal/isenthalpic ensemble molecular dynamics
================================================================================
--- Iteration: (1/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186301309485 -8.119E+00 8.781E-08 3.090E-03
ETOT 2 -8.1186313518582 -1.221E-06 1.041E-08 1.713E-04
ETOT 3 -8.1186314107969 -5.894E-08 7.401E-09 1.793E-05
ETOT 4 -8.1186314186168 -7.820E-09 2.549E-09 3.562E-07
ETOT 5 -8.1186314187643 -1.475E-10 1.831E-09 3.310E-09
ETOT 6 -8.1186314187655 -1.275E-12 6.594E-10 1.242E-10
ETOT 7 -8.1186314187655 4.619E-14 4.697E-10 7.360E-12
At SCF step 7, etot is converged :
for the second time, diff in etot= 4.619E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147947E-03 sigma(3 2)= 1.94941175E-04
sigma(2 2)= -1.14173349E-03 sigma(3 1)= 3.08187876E-04
sigma(3 3)= -1.11391232E-03 sigma(2 1)= -9.08433241E-06
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: 4.619E-14, res2: 7.360E-12, residm: 4.697E-10, diffor: null, }
etotal : -8.11863142E+00
entropy : 0.00000000E+00
fermie : 3.13005887E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147947E-03, -9.08433241E-06, 3.08187876E-04, ]
- [ -9.08433241E-06, -1.14173349E-03, 1.94941175E-04, ]
- [ 3.08187876E-04, 1.94941175E-04, -1.11391232E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -1.1889E-18, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 0.0000E+00, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -2.3009E-18, Al]
cartesian_forces: # hartree/bohr
- [ 1.31269788E-03, -2.45191876E-04, -6.13152390E-04, ]
- [ 1.15373736E-03, 5.75732618E-03, 1.70190874E-03, ]
- [ -8.53087980E-04, 4.45707335E-04, -9.89944361E-04, ]
- [ -1.61334726E-03, -5.95784164E-03, -9.88119845E-05, ]
force_length_stats: {min: 1.38072588E-03, max: 6.17321069E-03, mean: 3.78420917E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190858
2 2.00000 1.07323619
3 2.00000 1.07601625
4 2.00000 1.06909099
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.04160000000000E-01 3.43000000000000E+00 3.54060000000000E+00
3.65435000000000E+00 0.00000000000000E+00 3.50700000000000E+00
3.56328000000000E+00 3.57000000000000E+00 7.14000000000000E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-1.18891690261465E-18 4.90000000000000E-01 4.96000000000000E-01
5.02000000000000E-01 0.00000000000000E+00 5.01000000000000E-01
5.04000000000000E-01 5.10000000000000E-01 -2.30093721853564E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95784E-03 2.57469E-03 (free atoms)
1.31269787913811E-03 -2.45191876414704E-04 -6.13152390323916E-04
1.15373735962013E-03 5.75732618357282E-03 1.70190873590950E-03
-8.53087980099705E-04 4.45707335210553E-04 -9.89944361102227E-04
-1.61334725865853E-03 -5.95784164236867E-03 -9.88119844833537E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.28077400550641E-03 1.80218446954828E-03 4.01640017764841E-03
-8.15692313251434E-03 -4.05395505080371E-02 -1.21556459968867E-02
6.03133201930492E-03 -2.98135913591956E-03 7.10875900353653E-03
1.14063651187158E-02 4.17187251744083E-02 1.03048681570177E-03
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
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
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46430000000000E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.07000000000000E+00 7.00139986002799E+00 7.00314929156876E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.65147946594501E-03 -9.08433241354391E-06 3.08187876485108E-04
-9.08433241354391E-06 -1.14173349210822E-03 1.94941174974063E-04
3.08187876485108E-04 1.94941174974063E-04 -1.11391232371440E-03
Total energy (etotal) [Ha]= -8.11863141876548E+00
--- Iteration: (2/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1187157924274 -8.119E+00 9.858E-11 7.853E-07
ETOT 2 -8.1187157926266 -1.992E-10 2.754E-11 3.918E-08
ETOT 3 -8.1187157926348 -8.194E-12 2.532E-11 2.749E-09
ETOT 4 -8.1187157926356 -8.047E-13 9.013E-12 1.541E-10
At SCF step 4, etot is converged :
for the second time, diff in etot= 8.047E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65116813E-03 sigma(3 2)= 1.94694579E-04
sigma(2 2)= -1.14030807E-03 sigma(3 1)= 3.07845395E-04
sigma(3 3)= -1.11235543E-03 sigma(2 1)= -9.09988909E-06
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0705151, 0.0000014, -0.0000933, ]
- [ -0.0000005, 7.0003526, 0.1399460, ]
- [ 0.2099229, -0.0000608, 7.0003386, ]
lattice_lengths: [ 7.07052, 7.00175, 7.00349, ]
lattice_angles: [ 88.856, 88.283, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4648965E+02
convergence: {deltae: -8.047E-13, res2: 1.541E-10, residm: 9.013E-12, diffor: null, }
etotal : -8.11871579E+00
entropy : 0.00000000E+00
fermie : 3.12939047E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65116813E-03, -9.09988909E-06, 3.07845395E-04, ]
- [ -9.09988909E-06, -1.14030807E-03, 1.94694579E-04, ]
- [ 3.07845395E-04, 1.94694579E-04, -1.11235543E-03, ]
pressure_GPa: 3.8285E+01
xred :
- [ -1.0605E-06, -1.6640E-06, -1.8816E-07, Al]
- [ 4.6872E-07, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 1.7641E-07, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -7.8186E-07, Al]
cartesian_forces: # hartree/bohr
- [ 1.31234205E-03, -2.45193467E-04, -6.13220687E-04, ]
- [ 1.15298207E-03, 5.75490901E-03, 1.70059960E-03, ]
- [ -8.53748038E-04, 4.46929384E-04, -9.89170967E-04, ]
- [ -1.61157608E-03, -5.95664493E-03, -9.82079504E-05, ]
force_length_stats: {min: 1.38097458E-03, max: 6.17158335E-03, mean: 3.78309641E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07198544
2 2.00000 1.07287765
3 2.00000 1.07609319
4 2.00000 1.06872648
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.53810432792923E-06 -1.16488888855298E-05 -1.54998379061607E-06
1.04125133385617E-01 3.43013846001014E+00 3.54075122881732E+00
3.65458587768272E+00 -2.85439800411006E-05 3.50711976265799E+00
3.56352740163783E+00 3.57019505386338E+00 7.13202451839782E-02
Reduced coordinates (xred)
-1.06054583642668E-06 -1.66404459819326E-06 -1.88163239289082E-07
4.68719459099282E-07 4.89999408278137E-01 4.96001406124122E-01
5.02002261444411E-01 1.76414253241814E-07 5.00999563901588E-01
5.03998330381966E-01 5.10002079352207E-01 -7.81862470250470E-07
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95664E-03 2.57382E-03 (free atoms)
1.31234204629829E-03 -2.45193467090042E-04 -6.13220686721784E-04
1.15298207267833E-03 5.75490901429510E-03 1.70059960380340E-03
-8.53748038191077E-04 4.46929383916217E-04 -9.89170966670121E-04
-1.61157608078554E-03 -5.95664493112127E-03 -9.82079504114973E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.27899117690571E-03 1.80225914717731E-03 4.01724684647595E-03
-8.15202635067884E-03 -4.05243836293778E-02 -1.21464604699976E-02
6.03634552156769E-03 -2.99023318504973E-03 7.10378013822814E-03
1.13946720060169E-02 4.17123576672502E-02 1.02543348529355E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.17949E-04 1.79422E-04 (free atoms)
-1.50757443816036E-04 -2.32971885998662E-04 -3.10006154938763E-05
7.21834000471147E-05 -8.28469218991480E-05 1.95204333846840E-04
3.17949044408333E-04 2.46986868051698E-05 -6.05629963106994E-05
-2.39375000639412E-04 2.91120121092640E-04 -1.03640722042264E-04
Kinetic energy of ions (ekin) [Ha]= 9.50009589573605E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07051513097408E+00 1.36069520506043E-06 -9.33027456302676E-05
-5.00356146499694E-07 7.00035257221403E+00 1.39945984151020E-01
2.09922921963953E-01 -6.08024762445057E-05 7.00033858082907E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46489647233144E+02
Angles (23,13,12)= [degrees]
8.88557489913573E+01 8.82831114311323E+01 9.00000081822065E+01
Lengths [Bohr]
7.07051513158983E+00 7.00175128191396E+00 7.00348540964474E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.65116812952858E-03 -9.09988909104936E-06 3.07845394849515E-04
-9.09988909104936E-06 -1.14030806652190E-03 1.94694579366388E-04
3.07845394849515E-04 1.94694579366388E-04 -1.11235542965303E-03
Total energy (etotal) [Ha]= -8.11871579263562E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.43739E-05
Relative =-1.03926E-05
--- Iteration: (3/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1189686929621 -8.119E+00 7.261E-11 6.517E-06
ETOT 2 -8.1189686946145 -1.652E-09 2.557E-11 3.141E-07
ETOT 3 -8.1189686946821 -6.758E-11 8.210E-12 9.203E-09
ETOT 4 -8.1189686946848 -2.757E-12 5.852E-12 6.226E-10
At SCF step 4, etot is converged :
for the second time, diff in etot= 2.757E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65023451E-03 sigma(3 2)= 1.93953934E-04
sigma(2 2)= -1.13602455E-03 sigma(3 1)= 3.06817876E-04
sigma(3 3)= -1.10769455E-03 sigma(2 1)= -9.14293403E-06
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0720607, 0.0000055, -0.0003731, ]
- [ -0.0000020, 7.0014097, 0.1397840, ]
- [ 0.2096918, -0.0002431, 7.0013536, ]
lattice_lengths: [ 7.07206, 7.00280, 7.00449, ]
lattice_angles: [ 88.859, 88.288, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4666857E+02
convergence: {deltae: -2.757E-12, res2: 6.226E-10, residm: 5.852E-12, diffor: null, }
etotal : -8.11896869E+00
entropy : 0.00000000E+00
fermie : 3.12738692E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65023451E-03, -9.14293403E-06, 3.06817876E-04, ]
- [ -9.14293403E-06, -1.13602455E-03, 1.93953934E-04, ]
- [ 3.06817876E-04, 1.93953934E-04, -1.10769455E-03, ]
pressure_GPa: 3.8188E+01
xred :
- [ -2.1208E-06, -3.3277E-06, -3.7640E-07, Al]
- [ 9.3737E-07, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 3.5277E-07, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -1.5636E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.30991950E-03, -2.47531103E-04, -6.13675136E-04, ]
- [ 1.15073785E-03, 5.74748396E-03, 1.69842801E-03, ]
- [ -8.53208125E-04, 4.50074204E-04, -9.87209782E-04, ]
- [ -1.60744922E-03, -5.95002707E-03, -9.75430943E-05, ]
force_length_stats: {min: 1.38025869E-03, max: 6.16410819E-03, mean: 3.77864824E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06946029
2 2.00000 1.07263240
3 2.00000 1.07489211
4 2.00000 1.06849172
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.50770147403780E-05 -2.32986498183241E-05 -3.09970963602936E-06
1.04013380924471E-01 3.43056186085329E+00 3.54118508009299E+00
3.65526188234393E+00 -1.16590359423874E-04 3.50748480395016E+00
3.56429366228740E+00 3.57075078955660E+00 7.10914395791314E-02
Reduced coordinates (xred)
-2.12075277843821E-06 -3.32771982996675E-06 -3.76404192794945E-07
9.37367575603290E-07 4.89998816780513E-01 4.96002811955939E-01
5.02004522141890E-01 3.52774900477499E-07 5.00999128018163E-01
5.03996661243312E-01 5.10004158164416E-01 -1.56356990846230E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95003E-03 2.57063E-03 (free atoms)
1.30991950239371E-03 -2.47531102509886E-04 -6.13675136030812E-04
1.15073784726980E-03 5.74748396364893E-03 1.69842801238804E-03
-8.53208125248700E-04 4.50074204395184E-04 -9.87209782087368E-04
-1.60744922441481E-03 -5.95002706553423E-03 -9.75430942698594E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.26405789830430E-03 1.81885122296589E-03 4.02181706996147E-03
-8.13748564359495E-03 -4.04779005264449E-02 -1.21311980821890E-02
6.03356889829396E-03 -3.01315942470735E-03 7.09082494144251E-03
1.13679746436053E-02 4.16722087281864E-02 1.01855607078508E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.17892E-04 1.79394E-04 (free atoms)
-1.50731082456108E-04 -2.32943224873023E-04 -3.10054615933076E-05
7.21774212721800E-05 -8.28272562265561E-05 1.95182596529864E-04
3.17892251969351E-04 2.46948500048189E-05 -6.05477620586468E-05
-2.39338590785423E-04 2.91075631094760E-04 -1.03629372877909E-04
Kinetic energy of ions (ekin) [Ha]= 9.49720785011024E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07206074042682E+00 5.45963321452662E-06 -3.73102512907000E-04
-1.98259134654272E-06 7.00140965593541E+00 1.39784015413418E-01
2.09691801668038E-01 -2.43116274599507E-04 7.00135361045859E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46668571951191E+02
Angles (23,13,12)= [degrees]
8.88587364358298E+01 8.82875166757736E+01 9.00000323355997E+01
Lengths [Bohr]
7.07206075027085E+00 7.00280491954436E+00 7.00449306441757E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.65023450657680E-03 -9.14293403001382E-06 3.06817875682050E-04
-9.14293403001382E-06 -1.13602455203437E-03 1.93953934434717E-04
3.06817875682050E-04 1.93953934434717E-04 -1.10769455472291E-03
Total energy (etotal) [Ha]= -8.11896869468482E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.52902E-04
Relative =-3.11500E-05
--- Iteration: (4/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1193889474293 -8.119E+00 4.300E-10 1.797E-05
ETOT 2 -8.1193889520025 -4.573E-09 5.922E-11 8.642E-07
ETOT 3 -8.1193889521892 -1.867E-10 2.286E-11 2.225E-08
ETOT 4 -8.1193889521962 -6.967E-12 1.253E-11 1.355E-09
ETOT 5 -8.1193889521966 -4.707E-13 3.218E-12 1.091E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 4.707E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64869193E-03 sigma(3 2)= 1.92722328E-04
sigma(2 2)= -1.12891449E-03 sigma(3 1)= 3.05107796E-04
sigma(3 3)= -1.09993862E-03 sigma(2 1)= -9.22366758E-06
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0746375, 0.0000123, -0.0008391, ]
- [ -0.0000044, 7.0031693, 0.1395143, ]
- [ 0.2093070, -0.0005467, 7.0030430, ]
lattice_lengths: [ 7.07464, 7.00456, 7.00617, ]
lattice_angles: [ 88.864, 88.295, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4696672E+02
convergence: {deltae: -4.707E-13, res2: 1.091E-10, residm: 3.218E-12, diffor: null, }
etotal : -8.11938895E+00
entropy : 0.00000000E+00
fermie : 3.12405249E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64869193E-03, -9.22366758E-06, 3.05107796E-04, ]
- [ -9.22366758E-06, -1.12891449E-03, 1.92722328E-04, ]
- [ 3.05107796E-04, 1.92722328E-04, -1.09993862E-03, ]
pressure_GPa: 3.8027E+01
xred :
- [ -3.1803E-06, -4.9907E-06, -5.6480E-07, Al]
- [ 1.4059E-06, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0201E-01, 5.2903E-07, 5.0100E-01, Al]
- [ 5.0399E-01, 5.1001E-01, -2.3450E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.30547285E-03, -2.52257450E-04, -6.14554869E-04, ]
- [ 1.14704001E-03, 5.73511220E-03, 1.69542810E-03, ]
- [ -8.51503576E-04, 4.55121382E-04, -9.84035157E-04, ]
- [ -1.60100929E-03, -5.93797613E-03, -9.68380750E-05, ]
force_length_stats: {min: 1.37859312E-03, max: 6.15078603E-03, mean: 3.77090738E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06804112
2 2.00000 1.07208812
3 2.00000 1.07334845
4 2.00000 1.06796005
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.26176052249114E-05 -3.49501356642813E-05 -4.64888918768712E-06
1.03824939058614E-01 3.43126940815747E+00 3.54190061135883E+00
3.65637851340922E+00 -2.63973669682061E-04 3.50809421690259E+00
3.56557913551087E+00 3.57166626077223E+00 7.07138684511561E-02
Reduced coordinates (xred)
-3.18029178164434E-06 -4.99065543458933E-06 -5.64795868858752E-07
1.40586489861227E-06 4.89998225689014E-01 4.96004217192414E-01
5.02006781352144E-01 5.29025260056345E-07 5.00998692571280E-01
5.03994993074738E-01 5.10006235941160E-01 -2.34496782558652E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.93798E-03 2.56515E-03 (free atoms)
1.30547285314193E-03 -2.52257450137575E-04 -6.14554868600562E-04
1.14704001110305E-03 5.73511219563696E-03 1.69542810033013E-03
-8.51503575744310E-04 4.55121382235018E-04 -9.84035156734807E-04
-1.60100928850066E-03 -5.93797612773440E-03 -9.68380749947629E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.23625971520063E-03 1.85234658793512E-03 4.03037166060048E-03
-8.11354046279334E-03 -4.04004934021331E-02 -1.21101041378582E-02
6.02324781364272E-03 -3.05000884621169E-03 7.06971490926379E-03
1.13265523643513E-02 4.15981556604097E-02 1.01001756799394E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.17780E-04 1.79341E-04 (free atoms)
-1.50679700554671E-04 -2.32885702936812E-04 -3.10145151636889E-05
7.21642786509732E-05 -8.27938105579325E-05 1.95137435672595E-04
3.17779554400632E-04 2.46867327119519E-05 -6.05163248521365E-05
-2.39264132496934E-04 2.90992780782793E-04 -1.03606595656770E-04
Kinetic energy of ions (ekin) [Ha]= 9.49152187915191E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07463747769537E+00 1.23449457631926E-05 -8.39072928607147E-04
-4.39259012483666E-06 7.00316934577942E+00 1.39514331202439E-01
2.09306981346104E-01 -5.46659649448110E-04 7.00304295284566E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46966722805392E+02
Angles (23,13,12)= [degrees]
8.88637084948396E+01 8.82948485643769E+01 9.00000713208915E+01
Lengths [Bohr]
7.07463752746440E+00 7.00455888220626E+00 7.00617015998600E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64869192726070E-03 -9.22366758053462E-06 3.05107796076703E-04
-9.22366758053462E-06 -1.12891448929524E-03 1.92722328341833E-04
3.05107796076703E-04 1.92722328341833E-04 -1.09993861909163E-03
Total energy (etotal) [Ha]= -8.11938895219664E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.20258E-04
Relative =-5.17611E-05
--- Iteration: (5/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1199746210492 -8.120E+00 6.137E-10 3.500E-05
ETOT 2 -8.1199746299795 -8.930E-09 9.979E-11 1.675E-06
ETOT 3 -8.1199746303446 -3.651E-10 3.398E-11 3.358E-08
ETOT 4 -8.1199746303540 -9.482E-12 2.133E-11 1.057E-09
ETOT 5 -8.1199746303544 -3.695E-13 4.742E-12 9.407E-11
At SCF step 5, etot is converged :
for the second time, diff in etot= 3.695E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64656342E-03 sigma(3 2)= 1.91004173E-04
sigma(2 2)= -1.11903794E-03 sigma(3 1)= 3.02718163E-04
sigma(3 3)= -1.08910500E-03 sigma(2 1)= -9.36258570E-06
--- !ResultsGS
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0782464, 0.0000221, -0.0014907, ]
- [ -0.0000076, 7.0056285, 0.1391373, ]
- [ 0.2087690, -0.0009710, 7.0054030, ]
lattice_lengths: [ 7.07825, 7.00701, 7.00851, ]
lattice_angles: [ 88.871, 88.305, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4738401E+02
convergence: {deltae: -3.695E-13, res2: 9.407E-11, residm: 4.742E-12, diffor: null, }
etotal : -8.11997463E+00
entropy : 0.00000000E+00
fermie : 3.11939423E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64656342E-03, -9.36258570E-06, 3.02718163E-04, ]
- [ -9.36258570E-06, -1.11903794E-03, 1.91004173E-04, ]
- [ 3.02718163E-04, 1.91004173E-04, -1.08910500E-03, ]
pressure_GPa: 3.7803E+01
xred :
- [ -4.2388E-06, -6.6525E-06, -7.5341E-07, Al]
- [ 1.8741E-06, 4.9000E-01, 4.9601E-01, Al]
- [ 5.0201E-01, 7.0511E-07, 5.0100E-01, Al]
- [ 5.0399E-01, 5.1001E-01, -3.1259E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.29898610E-03, -2.59343652E-04, -6.15823185E-04, ]
- [ 1.14188183E-03, 5.71779559E-03, 1.69158836E-03, ]
- [ -8.48611170E-04, 4.62140981E-04, -9.79699901E-04, ]
- [ -1.59225676E-03, -5.92059292E-03, -9.60652713E-05, ]
force_length_stats: {min: 1.37605491E-03, max: 6.13171515E-03, mean: 3.75991725E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06766882
2 2.00000 1.07124815
3 2.00000 1.07291809
4 2.00000 1.06760449
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.01607520728545E-05 -4.66041858018271E-05 -6.19723560753346E-06
1.03560138421199E-01 3.43225978245806E+00 3.54289624976114E+00
3.65793660587804E+00 -4.70415161219460E-04 3.50894648933885E+00
3.56738441746341E+00 3.57293989624161E+00 7.01880085768365E-02
Reduced coordinates (xred)
-4.23883433987124E-06 -6.65248290298533E-06 -7.53410699793532E-07
1.87413168138070E-06 4.89997635184501E-01 4.96005621532097E-01
5.02009038336311E-01 7.05108957877012E-07 5.00998257781119E-01
5.03993326366347E-01 5.10008312189444E-01 -3.12590251627785E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.92059E-03 2.55741E-03 (free atoms)
1.29898610396454E-03 -2.59343651617189E-04 -6.15823184666981E-04
1.14188182753141E-03 5.71779559171300E-03 1.69158835742829E-03
-8.48611170383080E-04 4.62140981047682E-04 -9.79699901444677E-04
-1.59225676111286E-03 -5.92059292114350E-03 -9.60652713166316E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.19545601094755E-03 1.90255917998463E-03 4.04264972709582E-03
-8.08012575009585E-03 -4.02921059708996E-02 -1.20830960291708E-02
6.00520836651592E-03 -3.10128166849089E-03 7.04080512671975E-03
1.12703733945275E-02 4.14908284594059E-02 9.99641175355182E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.17611E-04 1.79261E-04 (free atoms)
-1.50603309851871E-04 -2.32799419207682E-04 -3.10277458035119E-05
7.21439489169257E-05 -8.27466466619946E-05 1.95068940529065E-04
3.17610992192148E-04 2.46743525191605E-05 -6.04687609233795E-05
-2.39151631257203E-04 2.90871713350516E-04 -1.03572433802174E-04
Kinetic energy of ions (ekin) [Ha]= 9.48304601077552E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07824643148194E+00 2.21022850802541E-05 -1.49066830563982E-03
-7.63475449125901E-06 7.00562847390441E+00 1.39137327697807E-01
2.08769032792621E-01 -9.70962337562992E-04 7.00540304419147E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.47384014106647E+02
Angles (23,13,12)= [degrees]
8.88706546542643E+01 8.83050918139717E+01 9.00001231554157E+01
Lengths [Bohr]
7.07824658848272E+00 7.00701002642335E+00 7.00851319920196E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64656342321667E-03 -9.36258569611546E-06 3.02718162540559E-04
-9.36258569611546E-06 -1.11903793890825E-03 1.91004173466044E-04
3.02718162540559E-04 1.91004173466044E-04 -1.08910499883599E-03
Total energy (etotal) [Ha]= -8.11997463035441E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.85678E-04
Relative =-7.21307E-05
--- Iteration: (6/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1207230276523 -8.121E+00 9.098E-10 5.755E-05
ETOT 2 -8.1207230423723 -1.472E-08 1.635E-10 2.754E-06
ETOT 3 -8.1207230429738 -6.015E-10 7.748E-11 5.425E-08
ETOT 4 -8.1207230429892 -1.544E-11 2.759E-11 1.648E-09
ETOT 5 -8.1207230429899 -7.319E-13 8.636E-12 1.403E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 7.319E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64387812E-03 sigma(3 2)= 1.88795561E-04
sigma(2 2)= -1.10639297E-03 sigma(3 1)= 2.99619578E-04
sigma(3 3)= -1.07524142E-03 sigma(2 1)= -9.53299301E-06
--- !ResultsGS
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0828891, 0.0000349, -0.0023271, ]
- [ -0.0000116, 7.0087826, 0.1386536, ]
- [ 0.2080788, -0.0015154, 7.0084289, ]
lattice_lengths: [ 7.08289, 7.01015, 7.01152, ]
lattice_angles: [ 88.880, 88.318, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4792033E+02
convergence: {deltae: -7.319E-13, res2: 1.403E-10, residm: 8.636E-12, diffor: null, }
etotal : -8.12072304E+00
entropy : 0.00000000E+00
fermie : 3.11342207E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64387812E-03, -9.53299301E-06, 2.99619578E-04, ]
- [ -9.53299301E-06, -1.10639297E-03, 1.88795561E-04, ]
- [ 2.99619578E-04, 1.88795561E-04, -1.07524142E-03, ]
pressure_GPa: 3.7517E+01
xred :
- [ -5.2961E-06, -8.3128E-06, -9.4232E-07, Al]
- [ 2.3421E-06, 4.9000E-01, 4.9601E-01, Al]
- [ 5.0201E-01, 8.8097E-07, 5.0100E-01, Al]
- [ 5.0399E-01, 5.1001E-01, -3.9062E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.29047050E-03, -2.68838969E-04, -6.17486345E-04, ]
- [ 1.13527105E-03, 5.69561863E-03, 1.68692762E-03, ]
- [ -8.44532973E-04, 4.71145960E-04, -9.74229278E-04, ]
- [ -1.58120858E-03, -5.89792562E-03, -9.52119967E-05, ]
force_length_stats: {min: 1.37271160E-03, max: 6.10694789E-03, mean: 3.74574822E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06786247
2 2.00000 1.07150631
3 2.00000 1.07133090
4 2.00000 1.06740842
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.77073351452643E-05 -5.82616195619000E-05 -7.74446431916750E-06
1.03219451255935E-01 3.43353115026815E+00 3.54416978942677E+00
3.65993733739522E+00 -7.35515894687312E-04 3.51003950239212E+00
3.56971035908267E+00 3.57456951700402E+00 6.95145301408806E-02
Reduced coordinates (xred)
-5.29605273467382E-06 -8.31283632616041E-06 -9.42320258106503E-07
2.34208774366009E-06 4.89997045446327E-01 4.96007024675911E-01
5.02011292357658E-01 8.80970066549203E-07 5.00997823865791E-01
5.03991661607333E-01 5.10010386419932E-01 -3.90622144484722E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.89793E-03 2.54743E-03 (free atoms)
1.29047050459607E-03 -2.68838969192219E-04 -6.17486344590811E-04
1.13527104687097E-03 5.69561862851457E-03 1.68692761910044E-03
-8.44532973468882E-04 4.71145959676359E-04 -9.74229277798225E-04
-1.58120857799816E-03 -5.89792561899871E-03 -9.52119967114079E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.14168711573188E-03 1.96986549536498E-03 4.05868224337474E-03
-8.03727187795836E-03 -4.01532383164410E-02 -1.20503071097706E-02
5.97944985061792E-03 -3.16708902323141E-03 7.00425994468011E-03
1.11995091430723E-02 4.13504618443074E-02 9.87364921715743E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.17387E-04 1.79154E-04 (free atoms)
-1.50501926187452E-04 -2.32684520021064E-04 -3.10451079706994E-05
7.21163982142084E-05 -8.26858536431672E-05 1.94977245394105E-04
3.17386625020116E-04 2.46577343501715E-05 -6.04051851785706E-05
-2.39001097046873E-04 2.90712639314060E-04 -1.03526952244835E-04
Kinetic energy of ions (ekin) [Ha]= 9.47179214987236E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.08288914136412E+00 3.48674349529106E-05 -2.32712061661305E-03
-1.15594749024638E-05 7.00878263142856E+00 1.38653560565325E-01
2.08078759941097E-01 -1.51536440340674E-03 7.00842888693124E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.47920326215765E+02
Angles (23,13,12)= [degrees]
8.88795602150948E+01 8.83182250143350E+01 9.00001848153475E+01
Lengths [Bohr]
7.08288952374381E+00 7.01015397723942E+00 7.01151727729741E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64387811718268E-03 -9.53299301179038E-06 2.99619578324187E-04
-9.53299301179038E-06 -1.10639296679140E-03 1.88795561339454E-04
2.99619578324187E-04 1.88795561339454E-04 -1.07524141585238E-03
Total energy (etotal) [Ha]= -8.12072304298994E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.48413E-04
Relative =-9.21651E-05
--- Iteration: (7/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1216307624891 -8.122E+00 8.469E-10 8.543E-05
ETOT 2 -8.1216307844014 -2.191E-08 2.119E-10 4.089E-06
ETOT 3 -8.1216307852972 -8.958E-10 8.459E-11 7.967E-08
ETOT 4 -8.1216307853200 -2.277E-11 3.859E-11 2.290E-09
ETOT 5 -8.1216307853207 -7.532E-13 1.161E-11 1.802E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 7.532E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64065458E-03 sigma(3 2)= 1.86098698E-04
sigma(2 2)= -1.09102007E-03 sigma(3 1)= 2.95805558E-04
sigma(3 3)= -1.05838980E-03 sigma(2 1)= -9.72175135E-06
--- !ResultsGS
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0885676, 0.0000508, -0.0033474, ]
- [ -0.0000160, 7.0126261, 0.1380638, ]
- [ 0.2072372, -0.0021790, 7.0121141, ]
lattice_lengths: [ 7.08857, 7.01399, 7.01518, ]
lattice_angles: [ 88.890, 88.334, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4857550E+02
convergence: {deltae: -7.532E-13, res2: 1.802E-10, residm: 1.161E-11, diffor: null, }
etotal : -8.12163079E+00
entropy : 0.00000000E+00
fermie : 3.10614875E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64065458E-03, -9.72175135E-06, 2.95805558E-04, ]
- [ -9.72175135E-06, -1.09102007E-03, 1.86098698E-04, ]
- [ 2.95805558E-04, 1.86098698E-04, -1.05838980E-03, ]
pressure_GPa: 3.7169E+01
xred :
- [ -6.3516E-06, -9.9714E-06, -1.1316E-06, Al]
- [ 2.8097E-06, 4.9000E-01, 4.9601E-01, Al]
- [ 5.0201E-01, 1.0566E-06, 5.0100E-01, Al]
- [ 5.0399E-01, 5.1001E-01, -4.6858E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.27995238E-03, -2.80776502E-04, -6.19550668E-04, ]
- [ 1.12722895E-03, 5.66866342E-03, 1.68146805E-03, ]
- [ -8.39284139E-04, 4.82176925E-04, -9.67652438E-04, ]
- [ -1.56789719E-03, -5.87006385E-03, -9.42649486E-05, ]
force_length_stats: {min: 1.36866493E-03, max: 6.07658103E-03, mean: 3.72849827E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06643247
2 2.00000 1.06870853
3 2.00000 1.06755475
4 2.00000 1.06632839
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-4.52582390765997E-05 -6.99232293866081E-05 -9.29029395093276E-06
1.02803495642100E-01 3.43508115666249E+00 3.54571839835942E+00
3.66238224749806E+00 -1.05876157494024E-03 3.51137054632845E+00
3.57255806531293E+00 3.57655231696658E+00 6.86943130810770E-02
Reduced coordinates (xred)
-6.35162028086887E-06 -9.97135323580481E-06 -1.13159497257734E-06
2.80965233116715E-06 4.89996456651864E-01 4.96008426327937E-01
5.02013542682273E-01 1.05655324348903E-06 5.00997391040656E-01
5.03989999285677E-01 5.10012458148128E-01 -4.68577362149495E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.87006E-03 2.53526E-03 (free atoms)
1.27995237968630E-03 -2.80776502129700E-04 -6.19550668378465E-04
1.12722894701600E-03 5.66866342409278E-03 1.68146805463431E-03
-8.39284139496398E-04 4.82176924648010E-04 -9.67652437658997E-04
-1.56789718720589E-03 -5.87006384661109E-03 -9.42649485968478E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.07508861042619E-03 2.05453858235611E-03 4.07849435907547E-03
-7.98509805925509E-03 -3.99843491206826E-02 -1.20118975061961E-02
5.94605873536630E-03 -3.24774219326938E-03 6.96027084214620E-03
1.11141279343150E-02 4.11775527315958E-02 9.73132304974378E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.17107E-04 1.79022E-04 (free atoms)
-1.50375569399473E-04 -2.32541198810174E-04 -3.10665408015228E-05
7.20815817838537E-05 -8.26115477954885E-05 1.94862529237369E-04
3.17106531556898E-04 2.46369105135635E-05 -6.03257514505113E-05
-2.38812543941279E-04 2.90515836092099E-04 -1.03470236985334E-04
Kinetic energy of ions (ekin) [Ha]= 9.45777603726285E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.08856761215101E+00 5.08099697753287E-05 -3.34741456629612E-03
-1.59788348036183E-05 7.01262614647902E+00 1.38063752365395E-01
2.07237222893584E-01 -2.17900951241196E-03 7.01211405633229E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.48575504142664E+02
Angles (23,13,12)= [degrees]
8.88904062195106E+01 8.83342202805359E+01 9.00002525027448E+01
Lengths [Bohr]
7.08856840270320E+00 7.01398510621842E+00 7.01517608857026E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64065457576901E-03 -9.72175134564222E-06 2.95805557943544E-04
-9.72175134564222E-06 -1.09102006730425E-03 1.86098697875056E-04
2.95805557943544E-04 1.86098697875056E-04 -1.05838980136024E-03
Total energy (etotal) [Ha]= -8.12163078532071E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.07742E-04
Relative =-1.11775E-04
--- Iteration: (8/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1226937024474 -8.123E+00 1.091E-09 1.184E-04
ETOT 2 -8.1226937329147 -3.047E-08 2.531E-10 5.670E-06
ETOT 3 -8.1226937341606 -1.246E-09 1.065E-10 1.095E-07
ETOT 4 -8.1226937341919 -3.135E-11 4.170E-11 3.028E-09
ETOT 5 -8.1226937341930 -1.076E-12 1.366E-11 2.232E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.076E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.63685311E-03 sigma(3 2)= 1.82925659E-04
sigma(2 2)= -1.07296729E-03 sigma(3 1)= 2.91312791E-04
sigma(3 3)= -1.03857460E-03 sigma(2 1)= -9.89571398E-06
--- !ResultsGS
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0952843, 0.0000701, -0.0045503, ]
- [ -0.0000207, 7.0171521, 0.1373688, ]
- [ 0.2062457, -0.0029608, 7.0164507, ]
lattice_lengths: [ 7.09529, 7.01850, 7.01948, ]
lattice_angles: [ 88.903, 88.353, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4934936E+02
convergence: {deltae: -1.076E-12, res2: 2.232E-10, residm: 1.366E-11, diffor: null, }
etotal : -8.12269373E+00
entropy : 0.00000000E+00
fermie : 3.09758990E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.63685311E-03, -9.89571398E-06, 2.91312791E-04, ]
- [ -9.89571398E-06, -1.07296729E-03, 1.82925659E-04, ]
- [ 2.91312791E-04, 1.82925659E-04, -1.03857460E-03, ]
pressure_GPa: 3.6761E+01
xred :
- [ -7.4052E-06, -1.1628E-05, -1.3213E-06, Al]
- [ 3.2767E-06, 4.9000E-01, 4.9601E-01, Al]
- [ 5.0202E-01, 1.2318E-06, 5.0100E-01, Al]
- [ 5.0399E-01, 5.1001E-01, -5.4644E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.26745908E-03, -2.95196769E-04, -6.22019444E-04, ]
- [ 1.11777463E-03, 5.63703250E-03, 1.67523500E-03, ]
- [ -8.32879753E-04, 4.95279869E-04, -9.60009733E-04, ]
- [ -1.55235396E-03, -5.83711560E-03, -9.32058230E-05, ]
force_length_stats: {min: 1.36404161E-03, max: 6.04072915E-03, mean: 3.70828655E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06173891
2 2.00000 1.06794174
3 2.00000 1.06388702
4 2.00000 1.06547739
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-5.28143544779680E-05 -8.15897740642511E-05 -1.08344473169034E-05
1.02313037438970E-01 3.43690692661595E+00 3.54753861905767E+00
3.66527324697857E+00 -1.43952430963126E-03 3.51293632525829E+00
3.57592889467820E+00 3.57888485780880E+00 6.77284561032006E-02
Reduced coordinates (xred)
-7.40521157366307E-06 -1.16276754424294E-05 -1.32130384312018E-06
3.27674397005339E-06 4.89995868976037E-01 4.96009826196178E-01
5.02015788579752E-01 1.23180387552019E-06 5.00996959517632E-01
5.03988339887852E-01 5.10014526895529E-01 -5.46440996733778E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.83712E-03 2.52097E-03 (free atoms)
1.26745907765475E-03 -2.95196768721914E-04 -6.22019443816105E-04
1.11777463141569E-03 5.63703250262246E-03 1.67523499938421E-03
-8.32879753470417E-04 4.95279868687202E-04 -9.60009732545879E-04
-1.55235395560002E-03 -5.83711560258774E-03 -9.32058230222232E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.99579217970135E-03 2.15691288725481E-03 4.10208668208915E-03
-7.92370133495550E-03 -3.97860162713810E-02 -1.19680496925655E-02
5.90511561649554E-03 -3.34359599865724E-03 6.90910531061068E-03
1.10143778981613E-02 4.09726993827834E-02 9.56857699865616E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.16771E-04 1.78863E-04 (free atoms)
-1.50224263634403E-04 -2.32369696483327E-04 -3.10919678856902E-05
7.20394435396814E-05 -8.25238724604567E-05 1.94725015258498E-04
3.16770809568170E-04 2.46119212243870E-05 -6.02306528035069E-05
-2.38585989473449E-04 2.90281647719397E-04 -1.03402394569301E-04
Kinetic energy of ions (ekin) [Ha]= 9.44101721584682E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.09528432093164E+00 7.01251402717799E-05 -4.55027465468507E-03
-2.06744093728580E-05 7.01715208223788E+00 1.37368797438046E-01
2.06245749542028E-01 -2.96084030885594E-03 7.01645069692720E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.49349355923748E+02
Angles (23,13,12)= [degrees]
8.89031694276293E+01 8.83530431163090E+01 9.00003217856248E+01
Lengths [Bohr]
7.09528578034566E+00 7.01849652932823E+00 7.01948192234937E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.63685310627853E-03 -9.89571398432519E-06 2.91312791239849E-04
-9.89571398432519E-06 -1.07296728804208E-03 1.82925659115008E-04
2.91312791239849E-04 1.82925659115008E-04 -1.03857460459907E-03
Total energy (etotal) [Ha]= -8.12269373419300E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.06295E-03
Relative =-1.30870E-04
--- Iteration: (9/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1239070367178 -8.124E+00 1.040E-09 1.563E-04
ETOT 2 -8.1239070770542 -4.034E-08 2.890E-10 7.486E-06
ETOT 3 -8.1239070787050 -1.651E-09 1.071E-10 1.433E-07
ETOT 4 -8.1239070787458 -4.081E-11 5.111E-11 3.825E-09
ETOT 5 -8.1239070787471 -1.346E-12 1.471E-11 2.633E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.346E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.63247197E-03 sigma(3 2)= 1.79281875E-04
sigma(2 2)= -1.05229801E-03 sigma(3 1)= 2.86153070E-04
sigma(3 3)= -1.01585719E-03 sigma(2 1)= -1.00235403E-05
--- !ResultsGS
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.1030422, 0.0000930, -0.0059342, ]
- [ -0.0000254, 7.0223522, 0.1365698, ]
- [ 0.2051059, -0.0038596, 7.0214295, ]
lattice_lengths: [ 7.10304, 7.02368, 7.02443, ]
lattice_angles: [ 88.918, 88.375, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.5024165E+02
convergence: {deltae: -1.346E-12, res2: 2.633E-10, residm: 1.471E-11, diffor: null, }
etotal : -8.12390708E+00
entropy : 0.00000000E+00
fermie : 3.08776412E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.63247197E-03, -1.00235403E-05, 2.86153070E-04, ]
- [ -1.00235403E-05, -1.05229801E-03, 1.79281875E-04, ]
- [ 2.86153070E-04, 1.79281875E-04, -1.01585719E-03, ]
pressure_GPa: 3.6292E+01
xred :
- [ -8.4565E-06, -1.3281E-05, -1.5115E-06, Al]
- [ 3.7433E-06, 4.9000E-01, 4.9601E-01, Al]
- [ 5.0202E-01, 1.4067E-06, 5.0100E-01, Al]
- [ 5.0399E-01, 5.1002E-01, -6.2420E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.25302688E-03, -3.12143877E-04, -6.24897283E-04, ]
- [ 1.10693063E-03, 5.60084552E-03, 1.66825964E-03, ]
- [ -8.25342646E-04, 5.10507419E-04, -9.51347277E-04, ]
- [ -1.53461486E-03, -5.79920906E-03, -9.20150803E-05, ]
force_length_stats: {min: 1.35899593E-03, max: 5.99952792E-03, mean: 3.68525701E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06005509
2 2.00000 1.06536708
3 2.00000 1.06217310
4 2.00000 1.06480665
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-6.03765786813626E-05 -9.32619718601380E-05 -1.23766522069056E-05
1.01748973115219E-01 3.43900506333501E+00 3.54962635796254E+00
3.66861259578798E+00 -1.87707320164731E-03 3.51473294065566E+00
3.57982443368852E+00 3.58156305705564E+00 6.66182706963403E-02
Reduced coordinates (xred)
-8.45650274627206E-06 -1.32814498652727E-05 -1.51151416448797E-06
3.74328032806266E-06 4.89995282590868E-01 4.96011223993318E-01
5.02018029323891E-01 1.40666822887959E-06 5.00996529504523E-01
5.03986683898528E-01 5.10016592190767E-01 -6.24198367704430E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.79921E-03 2.50461E-03 (free atoms)
1.25302688200997E-03 -3.12143876988773E-04 -6.24897282696562E-04
1.10693062610875E-03 5.60084551777791E-03 1.66825963977634E-03
-8.25342645837216E-04 5.10507419230808E-04 -9.51347276775518E-04
-1.53461486228150E-03 -5.79920906001995E-03 -9.20150803042605E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.90398202216853E-03 2.27735817429262E-03 4.12946423276344E-03
-7.85319614040347E-03 -3.95589157196358E-02 -1.19189884596658E-02
5.85675068529787E-03 -3.45505862346215E-03 6.85107085289074E-03
1.09004274772741E-02 4.07366161688053E-02 9.38453374011643E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.16380E-04 1.78678E-04 (free atoms)
-1.50048038389603E-04 -2.32170301504604E-04 -3.11212976831480E-05
7.19899164474931E-05 -8.24229976407931E-05 1.94564970927169E-04
3.16379577049696E-04 2.45828151650030E-05 -6.01201210185203E-05
-2.38321455107586E-04 2.90010483980394E-04 -1.03323552225500E-04
Kinetic energy of ions (ekin) [Ha]= 9.42153902285450E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.10304218722225E+00 9.30132214762178E-05 -5.93417692536744E-03
-2.54179439386445E-05 7.02235223398262E+00 1.36569761771412E-01
2.05105921375529E-01 -3.85959886286189E-03 7.02142950138199E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.50241647921068E+02
Angles (23,13,12)= [degrees]
8.89178223906671E+01 8.83746526978513E+01 9.00003879501338E+01
Lengths [Bohr]
7.10304466665994E+00 7.02368010366340E+00 7.02442564046086E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.63247196733402E-03 -1.00235403075434E-05 2.86153070266784E-04
-1.00235403075434E-05 -1.05229801141559E-03 1.79281875294721E-04
2.86153070266784E-04 1.79281875294721E-04 -1.01585719044449E-03
Total energy (etotal) [Ha]= -8.12390707874715E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.21334E-03
Relative =-1.49366E-04
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.460E-13; max= 14.714E-12
reduced coordinates (array xred) for 4 atoms
-0.000008456503 -0.000013281450 -0.000001511514
0.000003743280 0.489995282591 0.496011223993
0.502018029324 0.000001406668 0.500996529505
0.503986683899 0.510016592191 -0.000006241984
rms dE/dt= 1.7660E-02; max dE/dt= 4.0737E-02; dE/dt below (all hartree)
1 -0.008903981968 0.002277359539 0.004129464077
2 -0.007853196086 -0.039558914355 -0.011918988615
3 0.005856750740 -0.003455057259 0.006851070697
4 0.010900427532 0.040736617534 0.000938453218
cartesian coordinates (angstrom) at end:
1 -0.00003194990937 -0.00004935210994 -0.00000654944227
2 0.05384323757001 1.81984309974250 1.87838136764410
3 1.94134617283720 -0.00099330435717 1.85991656647548
4 1.89436150106157 1.89528154092177 0.03525287052818
cartesian forces (hartree/bohr) at end:
1 0.00125302688201 -0.00031214387699 -0.00062489728270
2 0.00110693062611 0.00560084551778 0.00166825963978
3 -0.00082534264584 0.00051050741923 -0.00095134727678
4 -0.00153461486228 -0.00579920906002 -0.00009201508030
frms,max,avg= 2.5046135E-03 5.7992091E-03 -7.663E-12 -1.948E-10 2.229E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06443322750827 -0.01605108216758 -0.03213350755947
2 0.05692065660517 0.28800703214506 0.08578535261762
3 -0.04244082168948 0.02625134477179 -0.04892023978410
4 -0.07891306242397 -0.29820729474927 -0.00473160527404
frms,max,avg= 1.2879240E-01 2.9820729E-01 -3.940E-10 -1.002E-08 1.146E-09 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t01o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.30878 Average Vxc (hartree)= -0.37048
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.10838 0.23118 0.23874 0.23892 0.29609 0.30404 0.30449 0.55761
0.55859
occupation numbers for kpt# 1
2.00000 1.99915 1.99818 1.99815 1.56112 1.23240 1.21099 0.00000
0.00000
Fermi (or HOMO) energy (eV) = 8.40223 Average Vxc (eV)= -10.08140
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.94921 6.29085 6.49645 6.50132 8.05694 8.27340 8.28565 15.17343
15.20011
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 9, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.26924170123049E+00
hartree : 2.23283341509443E-02
xc : -3.45113865273831E+00
Ewald energy : -1.17050467038978E+01
psp_core : 1.86804610256366E-01
local_psp : 6.71616640076822E-01
non_local_psp : 1.91991087302006E+00
internal : -8.08628319790144E+00
'-kT*entropy' : -3.76238808457107E-02
total_energy : -8.12390707874715E+00
total_energy_eV : -2.21062753962760E+02
band_energy : 2.40552041393876E+00
...
rms coord change= 1.0178E-05 atom, delta coord (reduced):
1 -0.000008456503 -0.000013281450 -0.000001511514
2 0.000003743280 -0.000004717409 0.000011223993
3 0.000018029324 0.000001406668 -0.000003470495
4 -0.000013316101 0.000016592191 -0.000006241984
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.63247197E-03 sigma(3 2)= 1.79281875E-04
sigma(2 2)= -1.05229801E-03 sigma(3 1)= 2.86153070E-04
sigma(3 3)= -1.01585719E-03 sigma(2 1)= -1.00235403E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.6292E+01 GPa]
- sigma(1 1)= -4.80289754E+01 sigma(3 2)= 5.27465399E+00
- sigma(2 2)= -3.09596712E+01 sigma(3 1)= 8.41891257E+00
- sigma(3 3)= -2.98875454E+01 sigma(2 1)= -2.94902688E-01
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 4, nkpt: 1, mband: 9, nsppol: 1, nspinor: 1, nspden: 1, mpw: 893, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 13, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0700000 0.0000000 0.0000000 G(1)= 0.1414427 0.0000849 -0.0042433
R(2)= 0.0000000 7.0000000 0.1400000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.2100000 0.0000000 7.0000000 G(3)= 0.0000000 -0.0028571 0.1428571
Unit cell volume ucvol= 3.4643000E+02 bohr^3
Angles (23,13,12)= 8.88547525E+01 8.82816420E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 30 30
ecut(hartree)= 22.500 => boxcut(ratio)= 2.00709
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t01o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1785.000 1785.000
================================================================================
=== [ionmov=13] Isothermal/isenthalpic ensemble molecular dynamics
================================================================================
--- Iteration: (1/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186310028067 -8.119E+00 4.702E-05 1.206E-03
ETOT 2 -8.1186314052146 -4.024E-07 1.730E-06 4.553E-05
ETOT 3 -8.1186314182888 -1.307E-08 5.123E-09 1.551E-06
ETOT 4 -8.1186314187395 -4.506E-10 1.724E-08 6.640E-08
ETOT 5 -8.1186314187626 -2.311E-11 5.675E-10 6.867E-09
ETOT 6 -8.1186314187655 -2.947E-12 6.382E-10 5.407E-11
At SCF step 6, etot is converged :
for the second time, diff in etot= 2.947E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147981E-03 sigma(3 2)= 1.94941161E-04
sigma(2 2)= -1.14173320E-03 sigma(3 1)= 3.08187857E-04
sigma(3 3)= -1.11391192E-03 sigma(2 1)= -9.08435318E-06
--- !ResultsGS
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -2.947E-12, res2: 5.407E-11, residm: 6.382E-10, diffor: null, }
etotal : -8.11863142E+00
entropy : 0.00000000E+00
fermie : 3.13005890E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147981E-03, -9.08435318E-06, 3.08187857E-04, ]
- [ -9.08435318E-06, -1.14173320E-03, 1.94941161E-04, ]
- [ 3.08187857E-04, 1.94941161E-04, -1.11391192E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -1.1889E-18, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 0.0000E+00, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -2.3009E-18, Al]
cartesian_forces: # hartree/bohr
- [ 1.31270399E-03, -2.45194774E-04, -6.13156986E-04, ]
- [ 1.15374372E-03, 5.75732423E-03, 1.70191007E-03, ]
- [ -8.53094712E-04, 4.45708388E-04, -9.89940686E-04, ]
- [ -1.61335300E-03, -5.95783785E-03, -9.88123929E-05, ]
force_length_stats: {min: 1.38072775E-03, max: 6.17320853E-03, mean: 3.78421099E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190860
2 2.00000 1.07323620
3 2.00000 1.07601622
4 2.00000 1.06909093
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.04160000000000E-01 3.43000000000000E+00 3.54060000000000E+00
3.65435000000000E+00 0.00000000000000E+00 3.50700000000000E+00
3.56328000000000E+00 3.57000000000000E+00 7.14000000000000E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-1.18891690261465E-18 4.90000000000000E-01 4.96000000000000E-01
5.02000000000000E-01 0.00000000000000E+00 5.01000000000000E-01
5.04000000000000E-01 5.10000000000000E-01 -2.30093721853564E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95784E-03 2.57469E-03 (free atoms)
1.31270398871732E-03 -2.45194773808132E-04 -6.13156986437110E-04
1.15374372171632E-03 5.75732423186791E-03 1.70191006565093E-03
-8.53094712398810E-04 4.45708387976694E-04 -9.89940686341827E-04
-1.61335299803483E-03 -5.95783784603647E-03 -9.88123928719925E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.28081720023147E-03 1.80220539475812E-03 4.01643106742913E-03
-8.15696811253435E-03 -4.05395370322665E-02 -1.21556566411169E-02
6.03137961665959E-03 -2.98136701974900E-03 7.10873469399654E-03
1.14064056961062E-02 4.17186986572574E-02 1.03049087969126E-03
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
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
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46430000000000E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.07000000000000E+00 7.00139986002799E+00 7.00314929156876E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.65147980730419E-03 -9.08435318085106E-06 3.08187856863181E-04
-9.08435318085106E-06 -1.14173320366584E-03 1.94941161056293E-04
3.08187856863181E-04 1.94941161056293E-04 -1.11391191987467E-03
Total energy (etotal) [Ha]= -8.11863141876553E+00
--- Iteration: (2/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1188641275485 -8.119E+00 1.705E-10 5.965E-06
ETOT 2 -8.1188641287723 -1.224E-09 2.931E-11 3.230E-07
ETOT 3 -8.1188641288392 -6.685E-11 6.596E-12 1.146E-08
ETOT 4 -8.1188641288427 -3.480E-12 4.641E-12 8.697E-11
At SCF step 4, etot is converged :
for the second time, diff in etot= 3.480E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64809463E-03 sigma(3 2)= 1.94711651E-04
sigma(2 2)= -1.13856164E-03 sigma(3 1)= 3.07860480E-04
sigma(3 3)= -1.11067739E-03 sigma(2 1)= -9.15498819E-06
--- !ResultsGS
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0712173, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0012052, 0.1400241, ]
- [ 0.2100362, 0.0000000, 7.0012052, ]
lattice_lengths: [ 7.07122, 7.00261, 7.00436, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4660897E+02
convergence: {deltae: -3.480E-12, res2: 8.697E-11, residm: 4.641E-12, diffor: null, }
etotal : -8.11886413E+00
entropy : 0.00000000E+00
fermie : 3.12802819E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64809463E-03, -9.15498819E-06, 3.07860480E-04, ]
- [ -9.15498819E-06, -1.13856164E-03, 1.94711651E-04, ]
- [ 3.07860480E-04, 1.94711651E-04, -1.11067739E-03, ]
pressure_GPa: 3.8221E+01
xred :
- [ 3.8752E-07, -1.9150E-06, -1.2590E-07, Al]
- [ -2.6111E-07, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 3.2840E-06, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 6.4121E-07, Al]
cartesian_forces: # hartree/bohr
- [ 1.31000055E-03, -2.44590222E-04, -6.12261161E-04, ]
- [ 1.15145407E-03, 5.74813790E-03, 1.69913229E-03, ]
- [ -8.51390453E-04, 4.43519041E-04, -9.88336506E-04, ]
- [ -1.61006417E-03, -5.94706672E-03, -9.85346283E-05, ]
force_length_stats: {min: 1.37781853E-03, max: 6.16194923E-03, mean: 3.77748229E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06938501
2 2.00000 1.07303179
3 2.00000 1.07528983
4 2.00000 1.06888026
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.71376633504401E-06 -1.34073737076776E-05 -1.14957497320244E-06
1.04175880557317E-01 3.43057826907727E+00 3.54120246384074E+00
3.65497893836497E+00 2.29918998033596E-05 3.50760757487656E+00
3.56389310906938E+00 3.57061738340917E+00 7.14168368994182E-02
Reduced coordinates (xred)
3.87515903963221E-07 -1.91500938107031E-06 -1.25896537697415E-07
-2.61114371623856E-07 4.89998243579718E-01 4.95999014584091E-01
5.01999949887514E-01 3.28399168786122E-06 5.01000470104100E-01
5.03999923710954E-01 5.10000387437975E-01 6.41208346680988E-07
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.94707E-03 2.57023E-03 (free atoms)
1.31000055081400E-03 -2.44590222259221E-04 -6.12261160804257E-04
1.15145407014740E-03 5.74813790059524E-03 1.69913229478525E-03
-8.51390452828704E-04 4.43519040892471E-04 -9.88336505666893E-04
-1.61006416813269E-03 -5.94706671922849E-03 -9.85346283140993E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.26329854401676E-03 1.79815766591216E-03 4.01141856393669E-03
-8.14218192875631E-03 -4.04818126511302E-02 -1.21378209086105E-02
6.02036689005766E-03 -2.96677689742303E-03 7.09836949831832E-03
1.13851135827154E-02 4.16504318826410E-02 1.02803284635546E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.59798E-04 1.79415E-04 (free atoms)
5.42699875265754E-05 -2.68124267796658E-04 -2.29892087280447E-05
-4.10644400174074E-05 -2.45922933631223E-04 -1.42889368422459E-04
-5.11147474256318E-06 4.59798187362536E-04 7.50167110378569E-05
-8.09407276660480E-06 5.42490140653455E-05 9.08618661126465E-05
Kinetic energy of ions (ekin) [Ha]= 9.49942499406663E-03
Scale of Primitive Cell (acell) [bohr]
7.00120523701254E+00 7.00120523701254E+00 7.00120523701254E+00
Real space primitive translations (rprimd) [bohr]
7.07121728938266E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00120523701254E+00 1.40024104740251E-01
2.10036157110376E-01 0.00000000000000E+00 7.00120523701254E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46608972350586E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.07121728938266E+00 7.00260533806383E+00 7.00435507081597E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64809462551396E-03 -9.15498819203963E-06 3.07860479795695E-04
-9.15498819203963E-06 -1.13856163524355E-03 1.94711650957149E-04
3.07860479795695E-04 1.94711650957149E-04 -1.11067739316217E-03
Total energy (etotal) [Ha]= -8.11886412884267E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.32710E-04
Relative =-2.86633E-05
--- Iteration: (3/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1195587324561 -8.120E+00 1.481E-09 5.319E-05
ETOT 2 -8.1195587434148 -1.096E-08 1.495E-11 2.876E-06
ETOT 3 -8.1195587440124 -5.976E-10 6.528E-12 9.472E-08
ETOT 4 -8.1195587440403 -2.789E-11 2.325E-12 3.676E-10
ETOT 5 -8.1195587440405 -2.203E-13 3.858E-13 7.906E-11
At SCF step 5, etot is converged :
for the second time, diff in etot= 2.203E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.63798138E-03 sigma(3 2)= 1.94027077E-04
sigma(2 2)= -1.12912000E-03 sigma(3 1)= 3.06874939E-04
sigma(3 3)= -1.10101023E-03 sigma(2 1)= -9.39210949E-06
--- !ResultsGS
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0748656, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0048175, 0.1400963, ]
- [ 0.2101445, 0.0000000, 7.0048175, ]
lattice_lengths: [ 7.07487, 7.00622, 7.00797, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4714574E+02
convergence: {deltae: -2.203E-13, res2: 7.906E-11, residm: 3.858E-13, diffor: null, }
etotal : -8.11955874E+00
entropy : 0.00000000E+00
fermie : 3.12194689E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.63798138E-03, -9.39210949E-06, 3.06874939E-04, ]
- [ -9.39210949E-06, -1.12912000E-03, 1.94027077E-04, ]
- [ 3.06874939E-04, 1.94027077E-04, -1.10101023E-03, ]
pressure_GPa: 3.7935E+01
xred :
- [ 7.7474E-07, -3.8285E-06, -2.5170E-07, Al]
- [ -5.2202E-07, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 6.5654E-06, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 1.2819E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.30244295E-03, -2.44467382E-04, -6.09535764E-04, ]
- [ 1.14455967E-03, 5.71828844E-03, 1.68944882E-03, ]
- [ -8.46476337E-04, 4.41364196E-04, -9.83335132E-04, ]
- [ -1.60052629E-03, -5.91518526E-03, -9.65779253E-05, ]
force_length_stats: {min: 1.37050083E-03, max: 6.12865632E-03, mean: 3.75732571E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06827549
2 2.00000 1.07187523
3 2.00000 1.07308049
4 2.00000 1.06729435
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
5.42829915953915E-06 -2.68182177086221E-05 -2.29947755233257E-06
1.04227576543788E-01 3.43233595672011E+00 3.54302237769412E+00
3.65686444185605E+00 4.59897519316711E-05 3.50942104892317E+00
3.56573146834498E+00 3.57246232831133E+00 7.14582261875392E-02
Reduced coordinates (xred)
7.74741576909282E-07 -3.82853912680983E-06 -2.51700091985630E-07
-5.22018819273256E-07 4.89996488559878E-01 4.95998029941974E-01
5.01999899807891E-01 6.56544616855998E-06 5.01000939837302E-01
5.03999847469351E-01 5.10000774533080E-01 1.28192081640392E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.91519E-03 2.55652E-03 (free atoms)
1.30244294965968E-03 -2.44467381737447E-04 -6.09535764408226E-04
1.14455967397553E-03 5.71828844251770E-03 1.68944882205996E-03
-8.46476337218335E-04 4.41364195620994E-04 -9.83335132391913E-04
-1.60052628641688E-03 -5.91518525640124E-03 -9.65779252598182E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.21460886105660E-03 1.79784311841393E-03 3.99598550962912E-03
-8.09760590018832E-03 -4.02922523158404E-02 -1.20748035482702E-02
5.98870634575192E-03 -2.95391396016833E-03 7.06596546773868E-03
1.13235084154930E-02 4.14483231575948E-02 1.01285257090242E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.59601E-04 1.79337E-04 (free atoms)
5.42479942853489E-05 -2.68009274229012E-04 -2.29799503452600E-05
-4.10456189125065E-05 -2.45811387946252E-04 -1.42826225204869E-04
-5.11014378470237E-06 4.59601013428763E-04 7.49834630167896E-05
-8.09223158814001E-06 5.42196487465016E-05 9.08227125333397E-05
Kinetic energy of ions (ekin) [Ha]= 9.49117401645201E-03
Scale of Primitive Cell (acell) [bohr]
7.00481745656566E+00 7.00481745656566E+00 7.00481745656566E+00
Real space primitive translations (rprimd) [bohr]
7.07486563113132E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00481745656566E+00 1.40096349131313E-01
2.10144523696970E-01 0.00000000000000E+00 7.00481745656566E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.47145740128524E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.07486563113132E+00 7.00621827998864E+00 7.00796891550232E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.63798137755506E-03 -9.39210949365595E-06 3.06874939249669E-04
-9.39210949365595E-06 -1.12912000310859E-03 1.94027077216040E-04
3.06874939249669E-04 1.94027077216040E-04 -1.10101022729761E-03
Total energy (etotal) [Ha]= -8.11955874404052E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.94615E-04
Relative =-8.55521E-05
--- Iteration: (4/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1207042819468 -8.121E+00 5.122E-09 1.465E-04
ETOT 2 -8.1207043122571 -3.031E-08 3.711E-11 7.928E-06
ETOT 3 -8.1207043139106 -1.654E-09 1.878E-11 2.565E-07
ETOT 4 -8.1207043139856 -7.502E-11 6.241E-12 7.531E-10
ETOT 5 -8.1207043139859 -2.558E-13 1.062E-12 1.731E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 2.558E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62134727E-03 sigma(3 2)= 1.92876203E-04
sigma(2 2)= -1.11357495E-03 sigma(3 1)= 3.05142792E-04
sigma(3 3)= -1.08505452E-03 sigma(2 1)= -9.83465872E-06
--- !ResultsGS
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0809345, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0108262, 0.1402165, ]
- [ 0.2103248, 0.0000000, 7.0108262, ]
lattice_lengths: [ 7.08093, 7.01223, 7.01398, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4803986E+02
convergence: {deltae: -2.558E-13, res2: 1.731E-10, residm: 1.062E-12, diffor: null, }
etotal : -8.12070431E+00
entropy : 0.00000000E+00
fermie : 3.11184587E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62134727E-03, -9.83465872E-06, 3.05142792E-04, ]
- [ -9.83465872E-06, -1.11357495E-03, 1.92876203E-04, ]
- [ 3.05142792E-04, 1.92876203E-04, -1.08505452E-03, ]
pressure_GPa: 3.7463E+01
xred :
- [ 1.1614E-06, -5.7391E-06, -3.7731E-07, Al]
- [ -7.8251E-07, 4.8999E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 9.8418E-06, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 1.9216E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.29009234E-03, -2.44859498E-04, -6.05027388E-04, ]
- [ 1.13314600E-03, 5.66803188E-03, 1.67295549E-03, ]
- [ -8.38388376E-04, 4.39242371E-04, -9.74955417E-04, ]
- [ -1.58484996E-03, -5.86241476E-03, -9.29726827E-05, ]
force_length_stats: {min: 1.35881087E-03, max: 6.07357392E-03, mean: 3.72390336E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06707285
2 2.00000 1.07028739
3 2.00000 1.07193547
4 2.00000 1.06659373
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.14428998329365E-06 -4.02359502612081E-05 -3.45000069151623E-06
1.04314932059583E-01 3.43526794324434E+00 3.54605445820793E+00
3.66000105919683E+00 6.89994181542051E-05 3.51243519168764E+00
3.56878976236214E+00 3.57552951001343E+00 7.15240625151167E-02
Reduced coordinates (xred)
1.16137897595236E-06 -5.73911676276009E-06 -3.77313829286090E-07
-7.82512636500009E-07 4.89994736290689E-01 4.95997046831251E-01
5.01999849799713E-01 9.84183832564467E-06 5.01001408838191E-01
5.03999771333948E-01 5.10001160987748E-01 1.92164438707596E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.86241E-03 2.53368E-03 (free atoms)
1.29009234016011E-03 -2.44859497867146E-04 -6.05027387712958E-04
1.13314599948312E-03 5.66803188407997E-03 1.67295548734440E-03
-8.38388375668308E-04 4.39242370554847E-04 -9.74955416939847E-04
-1.58484996397492E-03 -5.86241475676767E-03 -9.29726826915900E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.13505933239536E-03 1.80150222449357E-03 3.97040347560331E-03
-8.02373257735963E-03 -3.99721625339466E-02 -1.19671288805058E-02
5.93657315597275E-03 -2.94274706703824E-03 7.01157685333859E-03
1.12222187537822E-02 4.11134073764913E-02 9.85148551563879E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.59207E-04 1.79183E-04 (free atoms)
5.42027814814890E-05 -2.67779596483785E-04 -2.29608562602755E-05
-4.10092396850972E-05 -2.45594682184862E-04 -1.42701973164174E-04
-5.10662204560904E-06 4.59207169466827E-04 7.49181331104378E-05
-8.08691975078266E-06 5.41671092018203E-05 9.07446963140120E-05
Kinetic energy of ions (ekin) [Ha]= 9.47480954536249E-03
Scale of Primitive Cell (acell) [bohr]
7.01082621672566E+00 7.01082621672566E+00 7.01082621672566E+00
Real space primitive translations (rprimd) [bohr]
7.08093447889292E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.01082621672566E+00 1.40216524334513E-01
2.10324786501770E-01 0.00000000000000E+00 7.01082621672566E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.48039855638660E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.08093447889292E+00 7.01222824178052E+00 7.01398037899629E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.62134727034933E-03 -9.83465871982676E-06 3.05142791728958E-04
-9.83465871982676E-06 -1.11357494849993E-03 1.92876202718341E-04
3.05142791728958E-04 1.92876202718341E-04 -1.08505452140203E-03
Total energy (etotal) [Ha]= -8.12070431398587E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.14557E-03
Relative =-1.41078E-04
--- Iteration: (5/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1222828346773 -8.122E+00 9.421E-09 2.837E-04
ETOT 2 -8.1222828935935 -5.892E-08 7.358E-11 1.537E-05
ETOT 3 -8.1222828968121 -3.219E-09 3.465E-11 4.930E-07
ETOT 4 -8.1222828969569 -1.448E-10 1.211E-11 1.391E-09
ETOT 5 -8.1222828969573 -4.263E-13 2.795E-12 3.143E-10
ETOT 6 -8.1222828969576 -2.487E-13 2.312E-12 8.904E-13
At SCF step 6, etot is converged :
for the second time, diff in etot= 2.487E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.59831984E-03 sigma(3 2)= 1.91259181E-04
sigma(2 2)= -1.09204620E-03 sigma(3 1)= 3.02610091E-04
sigma(3 3)= -1.06299403E-03 sigma(2 1)= -1.03870417E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0894064, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0192143, 0.1403843, ]
- [ 0.2105764, 0.0000000, 7.0192143, ]
lattice_lengths: [ 7.08941, 7.02062, 7.02237, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4929058E+02
convergence: {deltae: -2.487E-13, res2: 8.904E-13, residm: 2.312E-12, diffor: null, }
etotal : -8.12228290E+00
entropy : 0.00000000E+00
fermie : 3.09777621E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.59831984E-03, -1.03870417E-05, 3.02610091E-04, ]
- [ -1.03870417E-05, -1.09204620E-03, 1.91259181E-04, ]
- [ 3.02610091E-04, 1.91259181E-04, -1.06299403E-03, ]
pressure_GPa: 3.6809E+01
xred :
- [ 1.5471E-06, -7.6453E-06, -5.0264E-07, Al]
- [ -1.0424E-06, 4.8999E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 1.3111E-05, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 2.5599E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.27306944E-03, -2.45761833E-04, -5.98806372E-04, ]
- [ 1.11736296E-03, 5.59774077E-03, 1.64979802E-03, ]
- [ -8.27201759E-04, 4.37193949E-04, -9.63231223E-04, ]
- [ -1.56323064E-03, -5.78917288E-03, -8.77604264E-05, ]
force_length_stats: {min: 1.34283867E-03, max: 5.99715888E-03, mean: 3.67749326E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06264877
2 2.00000 1.06685655
3 2.00000 1.06474269
4 2.00000 1.06536654
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.08624149096849E-05 -5.36639146860389E-05 -4.60143083163351E-06
1.04437689829842E-01 3.43936577037213E+00 3.55028997575337E+00
3.66437978207534E+00 9.20266316887093E-05 3.51664135908604E+00
3.57305920726651E+00 3.57981012887497E+00 7.16141710089167E-02
Reduced coordinates (xred)
1.54713368932138E-06 -7.64528801704120E-06 -5.02642091584406E-07
-1.04239764428287E-06 4.89992988105443E-01 4.95996066000091E-01
5.01999799901116E-01 1.31106742513027E-05 5.01001876749861E-01
5.03999695362839E-01 5.10001546508323E-01 2.55989213986875E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.78917E-03 2.50190E-03 (free atoms)
1.27306944009505E-03 -2.45761833278823E-04 -5.98806372287235E-04
1.11736295951990E-03 5.59774076667627E-03 1.64979802213512E-03
-8.27201759453655E-04 4.37193948990965E-04 -9.63231223468059E-04
-1.56323064016129E-03 -5.78917288238841E-03 -8.77604263798214E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.02530664208967E-03 1.80911796976743E-03 3.93507181340198E-03
-7.92144012146501E-03 -3.95233475403586E-02 -1.18155761069686E-02
5.86436945135369E-03 -2.93353547517507E-03 6.93531553296051E-03
1.10823773122010E-02 4.06477650457662E-02 9.45188760606075E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.58619E-04 1.78952E-04 (free atoms)
5.41345810369443E-05 -2.67436410380249E-04 -2.29320249079169E-05
-4.09554879821828E-05 -2.45273920274596E-04 -1.42517247170137E-04
-5.10092797077313E-06 4.58618671002439E-04 7.48210544912908E-05
-8.07816508398832E-06 5.40916596524059E-05 9.06282175867628E-05
Kinetic energy of ions (ekin) [Ha]= 9.45043612483639E-03
Scale of Primitive Cell (acell) [bohr]
7.01921426196411E+00 7.01921426196411E+00 7.01921426196411E+00
Real space primitive translations (rprimd) [bohr]
7.08940640458375E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.01921426196411E+00 1.40384285239282E-01
2.10576427858923E-01 0.00000000000000E+00 7.01921426196411E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.49290579112991E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.08940640458375E+00 7.02061796446029E+00 7.02237219800619E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.59831983898247E-03 -1.03870416806442E-05 3.02610090702157E-04
-1.03870416806442E-05 -1.09204620249542E-03 1.91259181138062E-04
3.02610090702157E-04 1.91259181138062E-04 -1.06299403190621E-03
Total energy (etotal) [Ha]= -8.12228289695756E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.57858E-03
Relative =-1.94371E-04
--- Iteration: (6/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1242698007635 -8.124E+00 8.083E-09 4.610E-04
ETOT 2 -8.1242698969570 -9.619E-08 1.300E-10 2.503E-05
ETOT 3 -8.1242699022261 -5.269E-09 6.716E-11 7.989E-07
ETOT 4 -8.1242699024611 -2.350E-10 2.303E-11 2.507E-09
ETOT 5 -8.1242699024621 -1.020E-12 4.806E-12 5.321E-10
ETOT 6 -8.1242699024624 -2.789E-13 4.683E-12 1.364E-12
At SCF step 6, etot is converged :
for the second time, diff in etot= 2.789E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.56913333E-03 sigma(3 2)= 1.89147539E-04
sigma(2 2)= -1.06500367E-03 sigma(3 1)= 2.99118312E-04
sigma(3 3)= -1.03544594E-03 sigma(2 1)= -1.09447165E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.1002571, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0299575, 0.1405991, ]
- [ 0.2108987, 0.0000000, 7.0299575, ]
lattice_lengths: [ 7.10026, 7.03136, 7.03312, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.5089685E+02
convergence: {deltae: -2.789E-13, res2: 1.364E-12, residm: 4.683E-12, diffor: null, }
etotal : -8.12426990E+00
entropy : 0.00000000E+00
fermie : 3.07980857E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.56913333E-03, -1.09447165E-05, 2.99118312E-04, ]
- [ -1.09447165E-05, -1.06500367E-03, 1.89147539E-04, ]
- [ 2.99118312E-04, 1.89147539E-04, -1.03544594E-03, ]
pressure_GPa: 3.5988E+01
xred :
- [ 1.9317E-06, -9.5456E-06, -6.2759E-07, Al]
- [ -1.3015E-06, 4.8999E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 1.6370E-05, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 3.1962E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.25154364E-03, -2.47173470E-04, -5.90960403E-04, ]
- [ 1.09738798E-03, 5.50796146E-03, 1.62018693E-03, ]
- [ -8.13027972E-04, 4.35235178E-04, -9.48227772E-04, ]
- [ -1.53590365E-03, -5.69602317E-03, -8.09987527E-05, ]
force_length_stats: {min: 1.32271692E-03, max: 5.90002040E-03, mean: 3.61848299E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.05908069
2 2.00000 1.06294524
3 2.00000 1.05842866
4 2.00000 1.06341205
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.35833272051420E-05 -6.71053426283533E-05 -5.75404475363106E-06
1.04595490784296E-01 3.44461762723702E+00 3.55571673996358E+00
3.66998803019847E+00 1.15076934203671E-04 3.52202747904874E+00
3.57852753624131E+00 3.58529189569924E+00 7.17283069672400E-02
Reduced coordinates (xred)
1.93171672630605E-06 -9.54562565713783E-06 -6.27590978252467E-07
-1.30147939412725E-06 4.89991245312412E-01 4.95995088182682E-01
5.01999750149562E-01 1.63695064007496E-05 5.01002343222078E-01
5.03999619613105E-01 5.10001930806843E-01 3.19618621773224E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.69602E-03 2.46143E-03 (free atoms)
1.25154363643179E-03 -2.47173470290169E-04 -5.90960402789916E-04
1.09738798029529E-03 5.50796145922368E-03 1.62018692737500E-03
-8.13027971626131E-04 4.35235178406257E-04 -9.48227771836709E-04
-1.53590364510095E-03 -5.69602316733977E-03 -8.09987527483718E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.88628155232889E-03 1.82070752016607E-03 3.89047755556229E-03
-7.79173676504646E-03 -3.89485318444927E-02 -1.16212829583303E-02
5.77270760321783E-03 -2.92636478569637E-03 6.83746749361473E-03
1.09053107141575E-02 4.00541891100230E-02 8.93337909153324E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.57839E-04 1.78647E-04 (free atoms)
5.40437420564406E-05 -2.66981470013728E-04 -2.28936043828223E-05
-4.08846378511701E-05 -2.44850735997338E-04 -1.42272990073240E-04
-5.09309111699927E-06 4.57838525229251E-04 7.46927220575154E-05
-8.06601308827120E-06 5.39936807818141E-05 9.04738723985473E-05
Kinetic energy of ions (ekin) [Ha]= 9.41820894272487E-03
Scale of Primitive Cell (acell) [bohr]
7.02995749452784E+00 7.02995749452784E+00 7.02995749452784E+00
Real space primitive translations (rprimd) [bohr]
7.10025706947312E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.02995749452784E+00 1.40599149890557E-01
2.10898724835835E-01 0.00000000000000E+00 7.02995749452784E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.50896851312657E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.10025706947312E+00 7.03136334545571E+00 7.03312026393730E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.56913333418467E-03 -1.09447164616790E-05 2.99118311893085E-04
-1.09447164616790E-05 -1.06500366658922E-03 1.89147539365868E-04
2.99118311893085E-04 1.89147539365868E-04 -1.03544593666562E-03
Total energy (etotal) [Ha]= -8.12426990246235E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.98701E-03
Relative =-2.44606E-04
--- Iteration: (7/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1266349802223 -8.127E+00 1.079E-08 6.737E-04
ETOT 2 -8.1266351215987 -1.414E-07 2.357E-10 3.665E-05
ETOT 3 -8.1266351293663 -7.768E-09 1.068E-10 1.155E-06
ETOT 4 -8.1266351297071 -3.408E-10 3.940E-11 3.367E-09
ETOT 5 -8.1266351297080 -9.788E-13 9.263E-12 7.031E-10
ETOT 6 -8.1266351297086 -5.205E-13 8.336E-12 2.061E-12
At SCF step 6, etot is converged :
for the second time, diff in etot= 5.205E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.53400052E-03 sigma(3 2)= 1.86544154E-04
sigma(2 2)= -1.03289232E-03 sigma(3 1)= 2.94718343E-04
sigma(3 3)= -1.00291183E-03 sigma(2 1)= -1.12958561E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.1134556, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0430254, 0.1408605, ]
- [ 0.2112908, 0.0000000, 7.0430254, ]
lattice_lengths: [ 7.11346, 7.04443, 7.04619, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.5285732E+02
convergence: {deltae: -5.205E-13, res2: 2.061E-12, residm: 8.336E-12, diffor: null, }
etotal : -8.12663513E+00
entropy : 0.00000000E+00
fermie : 3.05803077E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.53400052E-03, -1.12958561E-05, 2.94718343E-04, ]
- [ -1.12958561E-05, -1.03289232E-03, 1.86544154E-04, ]
- [ 2.94718343E-04, 1.86544154E-04, -1.00291183E-03, ]
pressure_GPa: 3.5009E+01
xred :
- [ 2.3148E-06, -1.1439E-05, -7.5207E-07, Al]
- [ -1.5596E-06, 4.8999E-01, 4.9599E-01, Al]
- [ 5.0200E-01, 1.9616E-05, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 3.8301E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.22576310E-03, -2.49067107E-04, -5.81600958E-04, ]
- [ 1.07345274E-03, 5.39946739E-03, 1.58444917E-03, ]
- [ -7.96053791E-04, 4.33351494E-04, -9.30047169E-04, ]
- [ -1.50316205E-03, -5.58375178E-03, -7.28010436E-05, ]
force_length_stats: {min: 1.29864656E-03, max: 5.78299923E-03, mean: 3.54741923E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.05309405
2 2.00000 1.05440820
3 2.00000 1.05219557
4 2.00000 1.05900325
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.63076507050630E-05 -8.05633214421144E-05 -6.90810678597573E-06
1.04787880195754E-01 3.45100855239014E+00 3.56231930824002E+00
3.67680986647981E+00 1.38155619887165E-04 3.52857825802178E+00
3.58517920933285E+00 3.59195924194690E+00 7.18661600532712E-02
Reduced coordinates (xred)
2.31484622214012E-06 -1.14387379030306E-05 -7.52068900274657E-07
-1.55956831294542E-06 4.89989509187148E-01 4.95994114094909E-01
5.01999700581615E-01 1.96159480199124E-05 5.01002807913349E-01
5.03999544140475E-01 5.10002313602735E-01 3.83006064190314E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.58375E-03 2.41263E-03 (free atoms)
1.22576310196729E-03 -2.49067107141931E-04 -5.81600958078543E-04
1.07345273727037E-03 5.39946739079434E-03 1.58444917064014E-03
-7.96053790849992E-04 4.33351493661512E-04 -9.30047168990269E-04
-1.50316204838767E-03 -5.58375177731392E-03 -7.28010435713245E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.71941145160827E-03 1.83611056482926E-03 3.83723789328400E-03
-7.63595842874804E-03 -3.82517722223280E-02 -1.13861263790505E-02
5.66269332866475E-03 -2.92109865475509E-03 6.71854463370945E-03
1.06926765516916E-02 3.93367603122539E-02 8.30343852057035E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.56871E-04 1.78268E-04 (free atoms)
5.39307259938618E-05 -2.66417083501861E-04 -2.28457903894658E-05
-4.07970479655950E-05 -2.44327270536290E-04 -1.41970439706482E-04
-5.08315173996857E-06 4.56870689457031E-04 7.45337856153981E-05
-8.05052628829822E-06 5.38736645811212E-05 9.02824444805497E-05
Kinetic energy of ions (ekin) [Ha]= 9.37833133459486E-03
Scale of Primitive Cell (acell) [bohr]
7.04302538663549E+00 7.04302538663549E+00 7.04302538663549E+00
Real space primitive translations (rprimd) [bohr]
7.11345564050184E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.04302538663549E+00 1.40860507732710E-01
2.11290761599065E-01 0.00000000000000E+00 7.04302538663549E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.52857323208568E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.11345564050184E+00 7.04443385088047E+00 7.04619403527387E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.53400052066616E-03 -1.12958560549416E-05 2.94718342856215E-04
-1.12958560549416E-05 -1.03289231818576E-03 1.86544154275282E-04
2.94718342856215E-04 1.86544154275282E-04 -1.00291183252798E-03
Total energy (etotal) [Ha]= -8.12663512970855E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.36523E-03
Relative =-2.91089E-04
--- Iteration: (8/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1293426650070 -8.129E+00 1.739E-08 9.160E-04
ETOT 2 -8.1293428585256 -1.935E-07 3.907E-10 4.997E-05
ETOT 3 -8.1293428691972 -1.067E-08 1.650E-10 1.551E-06
ETOT 4 -8.1293428696553 -4.581E-10 6.427E-11 4.117E-09
ETOT 5 -8.1293428696566 -1.302E-12 1.621E-11 8.403E-10
ETOT 6 -8.1293428696571 -4.956E-13 1.430E-11 2.882E-12
At SCF step 6, etot is converged :
for the second time, diff in etot= 4.956E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.49344255E-03 sigma(3 2)= 1.83531968E-04
sigma(2 2)= -9.95679773E-04 sigma(3 1)= 2.89273716E-04
sigma(3 3)= -9.65587022E-04 sigma(2 1)= -1.12377110E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.1289650, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0583812, 0.1411676, ]
- [ 0.2117514, 0.0000000, 7.0583812, ]
lattice_lengths: [ 7.12897, 7.05979, 7.06156, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.5517035E+02
convergence: {deltae: -4.956E-13, res2: 2.882E-12, residm: 1.430E-11, diffor: null, }
etotal : -8.12934287E+00
entropy : 0.00000000E+00
fermie : 3.03254863E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.49344255E-03, -1.12377110E-05, 2.89273716E-04, ]
- [ -1.12377110E-05, -9.95679773E-04, 1.83531968E-04, ]
- [ 2.89273716E-04, 1.83531968E-04, -9.65587022E-04, ]
pressure_GPa: 3.3880E+01
xred :
- [ 2.6962E-06, -1.3323E-05, -8.7599E-07, Al]
- [ -1.8165E-06, 4.8999E-01, 4.9599E-01, Al]
- [ 5.0200E-01, 2.2848E-05, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 4.4611E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.19603461E-03, -2.51387183E-04, -5.70860559E-04, ]
- [ 1.04583035E-03, 5.27323792E-03, 1.54301251E-03, ]
- [ -7.76515673E-04, 4.31498498E-04, -9.08809573E-04, ]
- [ -1.46534928E-03, -5.45334924E-03, -6.33423821E-05, ]
force_length_stats: {min: 1.27086679E-03, max: 5.64714783E-03, mean: 3.46498366E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.04676065
2 2.00000 1.04961876
3 2.00000 1.04684393
4 2.00000 1.05226727
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.90359734508714E-05 -9.40407626961482E-05 -8.06386610952114E-06
1.05014311037537E-01 3.45852054423061E+00 3.57007909973064E+00
3.68482611466281E+00 1.61267681440600E-04 3.53627529383789E+00
3.59299552814281E+00 3.59979343463725E+00 7.20273565825538E-02
Reduced coordinates (xred)
2.69624902470782E-06 -1.33232762519332E-05 -8.75987096096367E-07
-1.81648076711086E-06 4.89987780965307E-01 4.95993144430328E-01
5.01999651232734E-01 2.28476865642209E-05 5.01003270492837E-01
5.03999468999008E-01 5.10002694624381E-01 4.46106393105301E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.45335E-03 2.35596E-03 (free atoms)
1.19603461212330E-03 -2.51387182945519E-04 -5.70860558602812E-04
1.04583034517164E-03 5.27323792046969E-03 1.54301251409120E-03
-7.76515673186370E-04 4.31498498214191E-04 -9.08809573386111E-04
-1.46534928410858E-03 -5.45334923573837E-03 -6.33423821022804E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.52648890995820E-03 1.85497359623763E-03 3.77608939113649E-03
-7.45568794532884E-03 -3.74383468420796E-02 -1.11126266073389E-02
5.53575306995358E-03 -2.91738640187164E-03 6.57915272143598E-03
1.04464237853335E-02 3.85007596477136E-02 7.57384494766434E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.55720E-04 1.77818E-04 (free atoms)
5.37960997108208E-05 -2.65746078283950E-04 -2.27888232951567E-05
-4.06931562568667E-05 -2.43706140387110E-04 -1.41611110285322E-04
-5.07116019962432E-06 4.55720011597497E-04 7.43450401273926E-05
-8.03178325432980E-06 5.37322070735645E-05 9.00548934530864E-05
Kinetic energy of ions (ekin) [Ha]= 9.33105133346315E-03
Scale of Primitive Cell (acell) [bohr]
7.05838120578660E+00 7.05838120578660E+00 7.05838120578660E+00
Real space primitive translations (rprimd) [bohr]
7.12896501784447E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.05838120578660E+00 1.41167624115732E-01
2.11751436173598E-01 0.00000000000000E+00 7.05838120578660E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.55170350023111E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.12896501784447E+00 7.05979274088836E+00 7.06155676298952E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.49344255394730E-03 -1.12377109829471E-05 2.89273716091047E-04
-1.12377109829471E-05 -9.95679773039975E-04 1.83531967613940E-04
2.89273716091047E-04 1.83531967613940E-04 -9.65587022126616E-04
Total energy (etotal) [Ha]= -8.12934286965712E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.70774E-03
Relative =-3.33138E-04
--- Iteration: (9/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1323524942877 -8.132E+00 3.553E-08 1.182E-03
ETOT 2 -8.1323527457876 -2.515E-07 6.893E-10 6.467E-05
ETOT 3 -8.1323527597170 -1.393E-08 2.696E-10 1.973E-06
ETOT 4 -8.1323527603008 -5.838E-10 1.038E-10 4.660E-09
ETOT 5 -8.1323527603025 -1.661E-12 2.960E-11 9.228E-10
ETOT 6 -8.1323527603030 -5.151E-13 2.400E-11 3.792E-12
At SCF step 6, etot is converged :
for the second time, diff in etot= 5.151E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.44808008E-03 sigma(3 2)= 1.79853867E-04
sigma(2 2)= -9.53847136E-04 sigma(3 1)= 2.82748856E-04
sigma(3 3)= -9.24438698E-04 sigma(2 1)= -1.07976243E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.1467417, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0759819, 0.1415196, ]
- [ 0.2122795, 0.0000000, 7.0759819, ]
lattice_lengths: [ 7.14674, 7.07740, 7.07917, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.5783392E+02
convergence: {deltae: -5.151E-13, res2: 3.792E-12, residm: 2.400E-11, diffor: null, }
etotal : -8.13235276E+00
entropy : 0.00000000E+00
fermie : 3.00348504E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.44808008E-03, -1.07976243E-05, 2.82748856E-04, ]
- [ -1.07976243E-05, -9.53847136E-04, 1.79853867E-04, ]
- [ 2.82748856E-04, 1.79853867E-04, -9.24438698E-04, ]
pressure_GPa: 3.2622E+01
xred :
- [ 3.0757E-06, -1.5198E-05, -9.9926E-07, Al]
- [ -2.0720E-06, 4.8999E-01, 4.9599E-01, Al]
- [ 5.0200E-01, 2.6062E-05, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 5.0888E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.16275022E-03, -2.54064530E-04, -5.58851712E-04, ]
- [ 1.01482402E-03, 5.13040969E-03, 1.49639239E-03, ]
- [ -7.54740806E-04, 4.29618716E-04, -8.84713680E-04, ]
- [ -1.42283343E-03, -5.30596388E-03, -5.28269937E-05, ]
force_length_stats: {min: 1.23972748E-03, max: 5.49367803E-03, mean: 3.37198692E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.03912906
2 2.00000 1.04198638
3 2.00000 1.03817572
4 2.00000 1.04507535
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.17688407239255E-05 -1.07540367685693E-04 -9.22155380666748E-06
1.05274141745345E-01 3.46713248716098E+00 3.57897431908991E+00
3.69401428061317E+00 1.84417750938084E-04 3.54509700017220E+00
3.60195455908244E+00 3.60877249944965E+00 7.22114579734636E-02
Reduced coordinates (xred)
3.07566218196002E-06 -1.51979428088859E-05 -9.99260115254550E-07
-2.07204005870634E-06 4.89986061835952E-01 4.95992179856402E-01
5.01999602137079E-01 2.60624962701634E-05 5.01003730642158E-01
5.03999394240798E-01 5.10003073610587E-01 5.08876155461709E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.30596E-03 2.29195E-03 (free atoms)
1.16275022285581E-03 -2.54064529604187E-04 -5.58851711751865E-04
1.01482401811320E-03 5.13040968942194E-03 1.49639238580962E-03
-7.54740806461903E-04 4.29618715736462E-04 -8.84713680309863E-04
-1.42283343450711E-03 -5.30596387555422E-03 -5.28269937478961E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.30987548417538E-03 1.87684449530373E-03 3.70759659233965E-03
-7.25268511078755E-03 -3.65144548248763E-02 -1.08038716738269E-02
5.39393758112594E-03 -2.91476988184955E-03 6.42043392445609E-03
1.01686230138370E-02 3.75523802114221E-02 6.75841157031123E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.54392E-04 1.77299E-04 (free atoms)
5.36405304433788E-05 -2.64971775815219E-04 -2.27229859911083E-05
-4.05734759818897E-05 -2.42990413891487E-04 -1.41196778807153E-04
-5.05717655053493E-06 4.54392186786047E-04 7.41274186010894E-05
-8.00987791095417E-06 5.35700029206598E-05 8.97923461971724E-05
Kinetic energy of ions (ekin) [Ha]= 9.27665869876163E-03
Scale of Primitive Cell (acell) [bohr]
7.07598186399388E+00 7.07598186399388E+00 7.07598186399388E+00
Real space primitive translations (rprimd) [bohr]
7.14674168263381E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.07598186399388E+00 1.41519637279878E-01
2.12279455919816E-01 0.00000000000000E+00 7.07598186399388E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.57833920893547E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.14674168263381E+00 7.07739691887533E+00 7.07916533971173E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.44808008225536E-03 -1.07976243168592E-05 2.82748855851231E-04
-1.07976243168592E-05 -9.53847135936750E-04 1.79853866996087E-04
2.82748855851231E-04 1.79853866996087E-04 -9.24438698107858E-04
Total energy (etotal) [Ha]= -8.13235276030297E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.00989E-03
Relative =-3.70182E-04
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.869E-13; max= 24.005E-12
reduced coordinates (array xred) for 4 atoms
0.000003075662 -0.000015197943 -0.000000999260
-0.000002072040 0.489986061836 0.495992179856
0.501999602137 0.000026062496 0.501003730642
0.503999394241 0.510003073611 0.000005088762
rms dE/dt= 1.6283E-02; max dE/dt= 3.7552E-02; dE/dt below (all hartree)
1 -0.008309875517 0.001876844342 0.003707596593
2 -0.007252685144 -0.036514454978 -0.010803871673
3 0.005393937548 -0.002914770035 0.006420433925
4 0.010168622981 0.037552380058 0.000675841158
cartesian coordinates (angstrom) at end:
1 0.00001151957437 -0.00005690791158 -0.00000487983610
2 0.05570867646551 1.83472749136755 1.89391163979129
3 1.95478816550647 0.00009758967066 1.87598453473191
4 1.90607225904327 1.90968015769512 0.03821265775861
cartesian forces (hartree/bohr) at end:
1 0.00116275022286 -0.00025406452960 -0.00055885171175
2 0.00101482401811 0.00513040968942 0.00149639238581
3 -0.00075474080646 0.00042961871574 -0.00088471368031
4 -0.00142283343451 -0.00530596387555 -0.00005282699375
frms,max,avg= 2.2919503E-03 5.3059639E-03 4.602E-12 2.166E-11 -2.722E-13 h/b
cartesian forces (eV/Angstrom) at end:
1 0.05979101543646 -0.01306452229621 -0.02873730803679
2 0.05218434478840 0.26381625125146 0.07694758382347
3 -0.03881032944363 0.02209188074916 -0.04549380277592
4 -0.07316503078123 -0.27284360970441 -0.00271647301076
frms,max,avg= 1.1785682E-01 2.7284361E-01 2.367E-10 1.114E-09 -1.400E-11 e/A
length scales= 7.075981863994 7.075981863994 7.075981863994 bohr
= 3.744448330822 3.744448330822 3.744448330822 angstroms
prteigrs : about to open file t01o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.30035 Average Vxc (hartree)= -0.36813
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.11137 0.22483 0.23122 0.23135 0.28850 0.29533 0.29571 0.54858
0.54972
occupation numbers for kpt# 1
2.00000 1.99895 1.99801 1.99799 1.53152 1.24589 1.22764 0.00000
0.00000
Fermi (or HOMO) energy (eV) = 8.17290 Average Vxc (eV)= -10.01719
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.03061 6.11791 6.29180 6.29523 7.85057 8.03628 8.04680 14.92769
14.95865
--- !EnergyTerms
iteration_state : {dtset: 3, itime: 9, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.20829811939879E+00
hartree : 2.10322762660861E-02
xc : -3.42801186802918E+00
Ewald energy : -1.16215124081818E+01
psp_core : 1.82841119064580E-01
local_psp : 6.39337180065115E-01
non_local_psp : 1.90354814689881E+00
internal : -8.09446743451764E+00
'-kT*entropy' : -3.78853257853325E-02
total_energy : -8.13235276030297E+00
total_energy_eV : -2.21292572645535E+02
band_energy : 2.32370600104467E+00
...
rms coord change= 1.0125E-05 atom, delta coord (reduced):
1 0.000003075662 -0.000015197943 -0.000000999260
2 -0.000002072040 -0.000013938164 -0.000007820144
3 -0.000000397863 0.000026062496 0.000003730642
4 -0.000000605759 0.000003073611 0.000005088762
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.44808008E-03 sigma(3 2)= 1.79853867E-04
sigma(2 2)= -9.53847136E-04 sigma(3 1)= 2.82748856E-04
sigma(3 3)= -9.24438698E-04 sigma(2 1)= -1.07976243E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.2622E+01 GPa]
- sigma(1 1)= -4.26039797E+01 sigma(3 2)= 5.29148256E+00
- sigma(2 2)= -2.80631469E+01 sigma(3 1)= 8.31875714E+00
- sigma(3 3)= -2.71979209E+01 sigma(2 1)= -3.17677022E-01
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 4, nkpt: 1, mband: 9, nsppol: 1, nspinor: 1, nspden: 1, mpw: 893, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 13, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0700000 0.0000000 0.0000000 G(1)= 0.1414427 0.0000849 -0.0042433
R(2)= 0.0000000 7.0000000 0.1400000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.2100000 0.0000000 7.0000000 G(3)= 0.0000000 -0.0028571 0.1428571
Unit cell volume ucvol= 3.4643000E+02 bohr^3
Angles (23,13,12)= 8.88547525E+01 8.82816420E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 30 30
ecut(hartree)= 22.500 => boxcut(ratio)= 2.00709
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t01o_DS3_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1785.000 1785.000
================================================================================
=== [ionmov=13] Isothermal/isenthalpic ensemble molecular dynamics
================================================================================
--- Iteration: (1/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186290896889 -8.119E+00 5.629E-04 8.631E-03
ETOT 2 -8.1186313279014 -2.238E-06 3.759E-08 3.515E-04
ETOT 3 -8.1186314174244 -8.952E-08 2.710E-10 3.689E-06
ETOT 4 -8.1186314185193 -1.095E-09 9.108E-11 5.693E-07
ETOT 5 -8.1186314187602 -2.409E-10 2.894E-11 1.306E-08
ETOT 6 -8.1186314187655 -5.310E-12 1.318E-11 2.419E-10
ETOT 7 -8.1186314187656 -9.059E-14 4.937E-12 9.864E-12
At SCF step 7, etot is converged :
for the second time, diff in etot= 9.059E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147945E-03 sigma(3 2)= 1.94941188E-04
sigma(2 2)= -1.14173348E-03 sigma(3 1)= 3.08187902E-04
sigma(3 3)= -1.11391231E-03 sigma(2 1)= -9.08433047E-06
--- !ResultsGS
iteration_state: {dtset: 4, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -9.059E-14, res2: 9.864E-12, residm: 4.937E-12, diffor: null, }
etotal : -8.11863142E+00
entropy : 0.00000000E+00
fermie : 3.13005888E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147945E-03, -9.08433047E-06, 3.08187902E-04, ]
- [ -9.08433047E-06, -1.14173348E-03, 1.94941188E-04, ]
- [ 3.08187902E-04, 1.94941188E-04, -1.11391231E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -1.1889E-18, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 0.0000E+00, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -2.3009E-18, Al]
cartesian_forces: # hartree/bohr
- [ 1.31269602E-03, -2.45194430E-04, -6.13152893E-04, ]
- [ 1.15373547E-03, 5.75732912E-03, 1.70190965E-03, ]
- [ -8.53086249E-04, 4.45704681E-04, -9.89944442E-04, ]
- [ -1.61334525E-03, -5.95783937E-03, -9.88123188E-05, ]
force_length_stats: {min: 1.38072402E-03, max: 6.17320798E-03, mean: 3.78420843E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190860
2 2.00000 1.07323621
3 2.00000 1.07601623
4 2.00000 1.06909097
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.04160000000000E-01 3.43000000000000E+00 3.54060000000000E+00
3.65435000000000E+00 0.00000000000000E+00 3.50700000000000E+00
3.56328000000000E+00 3.57000000000000E+00 7.14000000000000E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-1.18891690261465E-18 4.90000000000000E-01 4.96000000000000E-01
5.02000000000000E-01 0.00000000000000E+00 5.01000000000000E-01
5.04000000000000E-01 5.10000000000000E-01 -2.30093721853564E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95784E-03 2.57469E-03 (free atoms)
1.31269602352660E-03 -2.45194430328983E-04 -6.13152892723893E-04
1.15373547459367E-03 5.75732911991024E-03 1.70190965395906E-03
-8.53086248960152E-04 4.45704681385809E-04 -9.89944442484360E-04
-1.61334524916011E-03 -5.95783937096706E-03 -9.88123187508034E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.28076088633303E-03 1.80220241728422E-03 4.01640408412667E-03
-8.15690980537722E-03 -4.05395711909259E-02 -1.21556520273781E-02
6.03131978014827E-03 -2.98134054775285E-03 7.10875920967215E-03
1.14063509115620E-02 4.17187093213945E-02 1.03048873357925E-03
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
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
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Total energy (etotal) [Ha]= -8.11863141876558E+00
--- Iteration: (2/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186315371592 -8.119E+00 3.235E-12 6.618E-08
ETOT 2 -8.1186315371798 -2.063E-11 2.763E-13 3.835E-09
ETOT 3 -8.1186315371811 -1.283E-12 1.513E-13 4.294E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.283E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147955E-03 sigma(3 2)= 1.94940922E-04
sigma(2 2)= -1.14172682E-03 sigma(3 1)= 3.08187891E-04
sigma(3 3)= -1.11391557E-03 sigma(2 1)= -9.08418369E-06
--- !ResultsGS
iteration_state: {dtset: 4, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -1.283E-12, res2: 4.294E-11, residm: 1.513E-13, diffor: null, }
etotal : -8.11863154E+00
entropy : 0.00000000E+00
fermie : 3.13005899E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147955E-03, -9.08418369E-06, 3.08187891E-04, ]
- [ -9.08418369E-06, -1.14172682E-03, 1.94940922E-04, ]
- [ 3.08187891E-04, 1.94940922E-04, -1.11391557E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ -5.9319E-07, 1.5782E-06, 1.4728E-06, Al]
- [ -4.9180E-07, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, -1.8520E-07, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -1.3842E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.31323646E-03, -2.46236543E-04, -6.14073254E-04, ]
- [ 1.15425426E-03, 5.75682147E-03, 1.70210710E-03, ]
- [ -8.53021865E-04, 4.45539441E-04, -9.90104498E-04, ]
- [ -1.61446885E-03, -5.95612437E-03, -9.79293507E-05, ]
force_length_stats: {min: 1.38074567E-03, max: 6.17183257E-03, mean: 3.78404898E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190836
2 2.00000 1.07323638
3 2.00000 1.07601599
4 2.00000 1.06909106
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.88455283955769E-06 1.10476226146381E-05 1.05305387489611E-05
1.04156428767472E-01 3.43000866547628E+00 3.54059703393848E+00
3.65434521022245E+00 -1.29639172956860E-06 3.50700249351480E+00
3.56329224556291E+00 3.56998158329284E+00 7.13899420079708E-02
Reduced coordinates (xred)
-5.93188179414108E-07 1.57823180209116E-06 1.47279804238119E-06
-4.91803592127451E-07 4.90001237925182E-01 4.95999551518422E-01
5.01999311830152E-01 -1.85198818509800E-07 5.01000359920376E-01
5.04001773161620E-01 5.09997369041834E-01 -1.38423684084647E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95612E-03 2.57441E-03 (free atoms)
1.31323645527953E-03 -2.46236543489972E-04 -6.14073253692390E-04
1.15425425724639E-03 5.75682146996289E-03 1.70210710235487E-03
-8.53021865487425E-04 4.45539440676401E-04 -9.90104497956590E-04
-1.61446884703850E-03 -5.95612436714931E-03 -9.79293507058847E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.28458173882629E-03 1.80962605994674E-03 4.02273312023803E-03
-8.16057759873200E-03 -4.05360452840699E-02 -1.21571431105058E-02
6.03086458899610E-03 -2.98016145502089E-03 7.10986607744849E-03
1.14142947485622E-02 4.17065806791440E-02 1.02454391281928E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.68331E-04 1.79425E-04 (free atoms)
-7.76917240239107E-05 2.20952576923105E-04 2.10611086639871E-04
-7.14252369884604E-05 1.73306599142549E-04 -5.93220954636433E-05
-9.57951173197840E-05 -2.59280611394516E-05 4.98707991810840E-05
2.44912078332155E-04 -3.68331114926203E-04 -2.01159790357312E-04
Kinetic energy of ions (ekin) [Ha]= 9.50044625918559E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Total energy (etotal) [Ha]= -8.11863153718110E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.18416E-07
Relative =-1.45856E-08
--- Iteration: (3/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186316554947 -8.119E+00 3.640E-13 6.335E-08
ETOT 2 -8.1186316555148 -2.010E-11 1.011E-13 3.473E-09
ETOT 3 -8.1186316555159 -1.089E-12 3.050E-14 2.348E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.089E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147960E-03 sigma(3 2)= 1.94940679E-04
sigma(2 2)= -1.14172013E-03 sigma(3 1)= 3.08187900E-04
sigma(3 3)= -1.11391881E-03 sigma(2 1)= -9.08404344E-06
--- !ResultsGS
iteration_state: {dtset: 4, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -1.089E-12, res2: 2.348E-11, residm: 3.050E-14, diffor: null, }
etotal : -8.11863166E+00
entropy : 0.00000000E+00
fermie : 3.13005911E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147960E-03, -9.08404344E-06, 3.08187900E-04, ]
- [ -9.08404344E-06, -1.14172013E-03, 1.94940679E-04, ]
- [ 3.08187900E-04, 1.94940679E-04, -1.11391881E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ -1.1864E-06, 3.1565E-06, 2.9456E-06, Al]
- [ -9.8360E-07, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, -3.7039E-07, 5.0100E-01, Al]
- [ 5.0400E-01, 5.0999E-01, -2.7685E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.31378019E-03, -2.47286821E-04, -6.14992641E-04, ]
- [ 1.15477628E-03, 5.75633041E-03, 1.70230759E-03, ]
- [ -8.52962272E-04, 4.45358318E-04, -9.90265263E-04, ]
- [ -1.61559420E-03, -5.95440191E-03, -9.70496899E-05, ]
force_length_stats: {min: 1.38076572E-03, max: 6.17045099E-03, mean: 3.78389304E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190813
2 2.00000 1.07323659
3 2.00000 1.07601571
4 2.00000 1.06909112
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.76903892722004E-06 2.20952327100017E-05 2.10610462819586E-05
1.04152857593615E-01 3.43001733124517E+00 3.54059406796348E+00
3.65434042040155E+00 -2.59276081234451E-06 3.50700498697927E+00
3.56330449104376E+00 3.56996316628293E+00 7.13798840109670E-02
Reduced coordinates (xred)
-1.18636678586320E-06 3.15646181571452E-06 2.94559166110837E-06
-9.83599227976004E-07 4.90002475892167E-01 4.95999103048368E-01
5.01998623654387E-01 -3.70394401763501E-07 5.01000719833498E-01
5.04003546311627E-01 5.09994738040419E-01 -2.76847352738896E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95440E-03 2.57412E-03 (free atoms)
1.31378019478832E-03 -2.47286820969422E-04 -6.14992640732141E-04
1.15477627850664E-03 5.75633041402076E-03 1.70230759349107E-03
-8.52962272464880E-04 4.45358317850305E-04 -9.90265262880571E-04
-1.61559420083007E-03 -5.95440191090164E-03 -9.70496898783540E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.28842597715340E-03 1.81710671648846E-03 4.02905464421944E-03
-8.16426828904191E-03 -4.05326359612340E-02 -1.21586561729239E-02
6.03044326632670E-03 -2.97887108814886E-03 7.11097891738162E-03
1.14222509998686E-02 4.16944003328944E-02 1.01862261132279E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.68337E-04 1.79426E-04 (free atoms)
-7.76903892607007E-05 2.20952327067312E-04 2.10610462788412E-04
-7.14240638348287E-05 1.73312451640730E-04 -5.93203652119353E-05
-9.57959844923610E-05 -2.59276081196073E-05 4.98697927234813E-05
2.44910437587890E-04 -3.68337170588434E-04 -2.01159890299958E-04
Kinetic energy of ions (ekin) [Ha]= 9.50056466918049E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Total energy (etotal) [Ha]= -8.11863165551589E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.18335E-07
Relative =-1.45757E-08
--- Iteration: (4/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186317737487 -8.119E+00 1.079E-13 6.334E-08
ETOT 2 -8.1186317737685 -1.984E-11 5.738E-14 3.525E-09
ETOT 3 -8.1186317737695 -9.983E-13 2.292E-14 2.939E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 9.983E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147965E-03 sigma(3 2)= 1.94940435E-04
sigma(2 2)= -1.14171345E-03 sigma(3 1)= 3.08187909E-04
sigma(3 3)= -1.11392205E-03 sigma(2 1)= -9.08390310E-06
--- !ResultsGS
iteration_state: {dtset: 4, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -9.983E-13, res2: 2.939E-11, residm: 2.292E-14, diffor: null, }
etotal : -8.11863177E+00
entropy : 0.00000000E+00
fermie : 3.13005922E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147965E-03, -9.08390310E-06, 3.08187909E-04, ]
- [ -9.08390310E-06, -1.14171345E-03, 1.94940435E-04, ]
- [ 3.08187909E-04, 1.94940435E-04, -1.11392205E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ -1.7795E-06, 4.7347E-06, 4.4184E-06, Al]
- [ -1.4754E-06, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, -5.5559E-07, 5.0100E-01, Al]
- [ 5.0401E-01, 5.0999E-01, -4.1527E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.31432480E-03, -2.48335687E-04, -6.15911311E-04, ]
- [ 1.15529896E-03, 5.75583765E-03, 1.70250694E-03, ]
- [ -8.52903493E-04, 4.45178884E-04, -9.90426284E-04, ]
- [ -1.61672026E-03, -5.95268085E-03, -9.61693403E-05, ]
force_length_stats: {min: 1.38078703E-03, max: 6.16907142E-03, mean: 3.78373775E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190789
2 2.00000 1.07323679
3 2.00000 1.07601544
4 2.00000 1.06909119
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.16534582319003E-05 3.31428302228969E-05 3.15915225429111E-05
1.04149286478459E-01 3.43002599730663E+00 3.54059110207500E+00
3.65433563053730E+00 -3.88910725638304E-06 3.50700748039341E+00
3.56331673644248E+00 3.56994474897040E+00 7.13698260090421E-02
Reduced coordinates (xred)
-1.77953581471766E-06 4.73469003184241E-06 4.41838084835044E-06
-1.47538690339811E-06 4.90003713900948E-01 4.95998654589839E-01
5.01997935472706E-01 -5.55586750911863E-07 5.01001079739365E-01
5.04005319450012E-01 5.09992106995771E-01 -4.15271005226366E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95268E-03 2.57383E-03 (free atoms)
1.31432479658071E-03 -2.48335687361249E-04 -6.15911310554508E-04
1.15529895509105E-03 5.75583765072202E-03 1.70250693517642E-03
-8.52903492723706E-04 4.45178883997147E-04 -9.90426284278650E-04
-1.61672025894805E-03 -5.95268084735791E-03 -9.61693403432585E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.29227631182562E-03 1.82457739500637E-03 4.03537096659961E-03
-8.16796361249370E-03 -4.05292145259788E-02 -1.21601613268040E-02
6.03002769355660E-03 -2.97759250818102E-03 7.11209372342253E-03
1.14302122307627E-02 4.16822296391535E-02 1.01269663678190E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.68343E-04 1.79427E-04 (free atoms)
-7.76890538774367E-05 2.20952075951792E-04 2.10609837814827E-04
-7.14228900887497E-05 1.73318303477388E-04 -5.93186347052902E-05
-9.57968515168649E-05 -2.59271552527966E-05 4.98687860585307E-05
2.44908795483051E-04 -3.68343224176384E-04 -2.01159989168067E-04
Kinetic energy of ions (ekin) [Ha]= 9.50068298146042E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Total energy (etotal) [Ha]= -8.11863177376954E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.18254E-07
Relative =-1.45657E-08
--- Iteration: (5/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186318919215 -8.119E+00 1.065E-13 6.331E-08
ETOT 2 -8.1186318919414 -1.992E-11 5.219E-14 3.497E-09
ETOT 3 -8.1186318919428 -1.343E-12 2.288E-14 2.638E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.343E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147970E-03 sigma(3 2)= 1.94940190E-04
sigma(2 2)= -1.14170676E-03 sigma(3 1)= 3.08187919E-04
sigma(3 3)= -1.11392529E-03 sigma(2 1)= -9.08376202E-06
--- !ResultsGS
iteration_state: {dtset: 4, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -1.343E-12, res2: 2.638E-11, residm: 2.288E-14, diffor: null, }
etotal : -8.11863189E+00
entropy : 0.00000000E+00
fermie : 3.13005934E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147970E-03, -9.08376202E-06, 3.08187919E-04, ]
- [ -9.08376202E-06, -1.14170676E-03, 1.94940190E-04, ]
- [ 3.08187919E-04, 1.94940190E-04, -1.11392529E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ -2.3727E-06, 6.3129E-06, 5.8912E-06, Al]
- [ -1.9672E-06, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, -7.4078E-07, 5.0100E-01, Al]
- [ 5.0401E-01, 5.0999E-01, -5.5369E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.31486913E-03, -2.49385382E-04, -6.16830332E-04, ]
- [ 1.15582145E-03, 5.75534576E-03, 1.70270675E-03, ]
- [ -8.52844473E-04, 4.44998541E-04, -9.90587133E-04, ]
- [ -1.61784611E-03, -5.95095892E-03, -9.52892822E-05, ]
force_length_stats: {min: 1.38080783E-03, max: 6.16769148E-03, mean: 3.78358269E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190766
2 2.00000 1.07323699
3 2.00000 1.07601517
4 2.00000 1.06909126
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.55378107201708E-05 4.41904150836685E-05 4.21219674695459E-05
1.04145715422035E-01 3.43003466366064E+00 3.54058813627308E+00
3.65433084062970E+00 -5.18543106888710E-06 3.50700997375719E+00
3.56332898175898E+00 3.56992633135534E+00 7.13597680022558E-02
Reduced coordinates (xred)
-2.37269526099108E-06 6.31291644052408E-06 5.89116559541036E-06
-1.96716661395450E-06 4.90004951951520E-01 4.95998206142838E-01
5.01997247285110E-01 -7.40775866983871E-07 5.01001439637974E-01
5.04007092576765E-01 5.09989475907906E-01 -5.53694640728513E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95096E-03 2.57355E-03 (free atoms)
1.31486913183344E-03 -2.49385381976164E-04 -6.16830331761300E-04
1.15582144713750E-03 5.75534576350098E-03 1.70270674730355E-03
-8.52844473466572E-04 4.44998541155298E-04 -9.90587133370307E-04
-1.61784610550437E-03 -5.95095892268012E-03 -9.52892821719384E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.29612476206244E-03 1.83205392027973E-03 4.04168980464407E-03
-8.17165763126213E-03 -4.05257992891294E-02 -1.21616697350237E-02
6.02961042740867E-03 -2.97630758941524E-03 7.11320727302013E-03
1.14381719659159E-02 4.16700529582649E-02 1.00677265735949E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.68349E-04 1.79428E-04 (free atoms)
-7.76877178260593E-05 2.20951823442452E-04 2.10609211595428E-04
-7.14217157060098E-05 1.73324154557581E-04 -5.93169039076705E-05
-9.57977183394906E-05 -2.59267025309022E-05 4.98677791562528E-05
2.44907151871560E-04 -3.68349275469131E-04 -2.01160086844010E-04
Kinetic energy of ions (ekin) [Ha]= 9.50080118476850E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Total energy (etotal) [Ha]= -8.11863189194276E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.18173E-07
Relative =-1.45558E-08
--- Iteration: (6/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186320100138 -8.119E+00 1.002E-13 6.331E-08
ETOT 2 -8.1186320100338 -2.003E-11 4.046E-14 3.508E-09
ETOT 3 -8.1186320100347 -9.184E-13 2.232E-14 2.759E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 9.184E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147975E-03 sigma(3 2)= 1.94939945E-04
sigma(2 2)= -1.14170008E-03 sigma(3 1)= 3.08187928E-04
sigma(3 3)= -1.11392852E-03 sigma(2 1)= -9.08362042E-06
--- !ResultsGS
iteration_state: {dtset: 4, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -9.184E-13, res2: 2.759E-11, residm: 2.232E-14, diffor: null, }
etotal : -8.11863201E+00
entropy : 0.00000000E+00
fermie : 3.13005946E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147975E-03, -9.08362042E-06, 3.08187928E-04, ]
- [ -9.08362042E-06, -1.14170008E-03, 1.94939945E-04, ]
- [ 3.08187928E-04, 1.94939945E-04, -1.11392852E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ -2.9658E-06, 7.8911E-06, 7.3639E-06, Al]
- [ -2.4589E-06, 4.9001E-01, 4.9600E-01, Al]
- [ 5.0200E-01, -9.2596E-07, 5.0100E-01, Al]
- [ 5.0401E-01, 5.0999E-01, -6.9212E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.31541357E-03, -2.50434701E-04, -6.17749192E-04, ]
- [ 1.15634403E-03, 5.75485344E-03, 1.70290634E-03, ]
- [ -8.52785554E-04, 4.44818609E-04, -9.90748045E-04, ]
- [ -1.61897204E-03, -5.94923735E-03, -9.44091064E-05, ]
force_length_stats: {min: 1.38082891E-03, max: 6.16631240E-03, mean: 3.78342800E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190742
2 2.00000 1.07323719
3 2.00000 1.07601490
4 2.00000 1.06909133
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.94220963563227E-05 5.52379872160920E-05 5.26523809933512E-05
1.04142144424378E-01 3.43004333030715E+00 3.54058517055771E+00
3.65432605067878E+00 -6.48173225633992E-06 3.50701246707062E+00
3.56334122699320E+00 3.56990791343788E+00 7.13497099906736E-02
Reduced coordinates (xred)
-2.96584511934846E-06 7.89114103087028E-06 7.36394589271848E-06
-2.45893835491794E-06 4.90006190043879E-01 4.95997757707367E-01
5.01996559091602E-01 -9.25961750905703E-07 5.01001799529323E-01
5.04008865691873E-01 5.09986844776841E-01 -6.92118258344150E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.94924E-03 2.57326E-03 (free atoms)
1.31541356736649E-03 -2.50434700530584E-04 -6.17749192352420E-04
1.15634402601603E-03 5.75485344157118E-03 1.70290634379231E-03
-8.52785554136757E-04 4.44818609383381E-04 -9.90748045018116E-04
-1.61897203924576E-03 -5.94923735042398E-03 -9.44091064217722E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.29997392128110E-03 1.83952779064343E-03 4.04800749731998E-03
-8.17535226393332E-03 -4.05223809791292E-02 -1.21631766520095E-02
6.02919386774687E-03 -2.97502553938113E-03 7.11432128149553E-03
1.14461323174675E-02 4.16578787278669E-02 1.00084787319402E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.68355E-04 1.79429E-04 (free atoms)
-7.76863810603692E-05 2.20951569409039E-04 2.10608584005967E-04
-7.14205406441749E-05 1.73330004778459E-04 -5.93151727843807E-05
-9.57985849039254E-05 -2.59262499382108E-05 4.98667719871444E-05
2.44905506608470E-04 -3.68355324249287E-04 -2.01160183208731E-04
Kinetic energy of ions (ekin) [Ha]= 9.50091926787663E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Total energy (etotal) [Ha]= -8.11863201003471E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.18092E-07
Relative =-1.45458E-08
--- Iteration: (7/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186321280249 -8.119E+00 9.560E-14 6.331E-08
ETOT 2 -8.1186321280449 -1.992E-11 4.090E-14 3.503E-09
ETOT 3 -8.1186321280459 -1.048E-12 2.259E-14 2.704E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.048E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147980E-03 sigma(3 2)= 1.94939700E-04
sigma(2 2)= -1.14169340E-03 sigma(3 1)= 3.08187937E-04
sigma(3 3)= -1.11393176E-03 sigma(2 1)= -9.08347821E-06
--- !ResultsGS
iteration_state: {dtset: 4, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -1.048E-12, res2: 2.704E-11, residm: 2.259E-14, diffor: null, }
etotal : -8.11863213E+00
entropy : 0.00000000E+00
fermie : 3.13005957E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147980E-03, -9.08347821E-06, 3.08187937E-04, ]
- [ -9.08347821E-06, -1.14169340E-03, 1.94939700E-04, ]
- [ 3.08187937E-04, 1.94939700E-04, -1.11393176E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ -3.5590E-06, 9.4694E-06, 8.8367E-06, Al]
- [ -2.9507E-06, 4.9001E-01, 4.9600E-01, Al]
- [ 5.0200E-01, -1.1111E-06, 5.0100E-01, Al]
- [ 5.0401E-01, 5.0998E-01, -8.3054E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.31595794E-03, -2.51484201E-04, -6.18668123E-04, ]
- [ 1.15686656E-03, 5.75436129E-03, 1.70310603E-03, ]
- [ -8.52726585E-04, 4.44638479E-04, -9.90908916E-04, ]
- [ -1.62009792E-03, -5.94751557E-03, -9.35289876E-05, ]
force_length_stats: {min: 1.38084991E-03, max: 6.16493361E-03, mean: 3.78327362E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190718
2 2.00000 1.07323739
3 2.00000 1.07601463
4 2.00000 1.06909140
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.33063151023497E-05 6.62855465374407E-05 6.31827630396074E-05
1.04138573485523E-01 3.43005199724611E+00 3.54058220492893E+00
3.65432126068455E+00 -7.77801082443881E-06 3.50701496033366E+00
3.56335347214503E+00 3.56988949521817E+00 7.13396519743670E-02
Reduced coordinates (xred)
-3.55898538410403E-06 9.46936379106296E-06 8.83672172983694E-06
-2.95070212126589E-06 4.90007428178016E-01 4.95997309283429E-01
5.01995870892183E-01 -1.11114440349126E-06 5.01002159413412E-01
5.04010638795322E-01 5.09984213602596E-01 -8.30541857091299E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.94752E-03 2.57298E-03 (free atoms)
1.31595794091485E-03 -2.51484201463292E-04 -6.18668122879437E-04
1.15686656033710E-03 5.75436129026039E-03 1.70310602615358E-03
-8.52726584898448E-04 4.44638479229068E-04 -9.90908915657059E-04
-1.62009791635350E-03 -5.94751556802616E-03 -9.35289876170798E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.30382264226799E-03 1.84700294744616E-03 4.05432569256394E-03
-8.17904658158328E-03 -4.05189638754842E-02 -1.21646841607458E-02
6.02877695523203E-03 -2.97374210641149E-03 7.11543499242808E-03
1.14540922686192E-02 4.16457030344495E-02 9.94923475753794E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.68361E-04 1.79431E-04 (free atoms)
-7.76850435346018E-05 2.20951313720906E-04 2.10607954922036E-04
-7.14193648611431E-05 1.73335854037908E-04 -5.93134413002877E-05
-9.57994511535478E-05 -2.59257974596742E-05 4.98657645218314E-05
2.44903859549293E-04 -3.68361370299140E-04 -2.01160278143580E-04
Kinetic energy of ions (ekin) [Ha]= 9.50103721956161E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Total energy (etotal) [Ha]= -8.11863212804591E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.18011E-07
Relative =-1.45358E-08
--- Iteration: (8/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186322459554 -8.119E+00 9.616E-14 6.331E-08
ETOT 2 -8.1186322459752 -1.985E-11 3.973E-14 3.505E-09
ETOT 3 -8.1186322459763 -1.110E-12 2.242E-14 2.728E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.110E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147985E-03 sigma(3 2)= 1.94939454E-04
sigma(2 2)= -1.14168673E-03 sigma(3 1)= 3.08187946E-04
sigma(3 3)= -1.11393500E-03 sigma(2 1)= -9.08333543E-06
--- !ResultsGS
iteration_state: {dtset: 4, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -1.110E-12, res2: 2.728E-11, residm: 2.242E-14, diffor: null, }
etotal : -8.11863225E+00
entropy : 0.00000000E+00
fermie : 3.13005969E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147985E-03, -9.08333543E-06, 3.08187946E-04, ]
- [ -9.08333543E-06, -1.14168673E-03, 1.94939454E-04, ]
- [ 3.08187946E-04, 1.94939454E-04, -1.11393500E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ -4.1521E-06, 1.1048E-05, 1.0309E-05, Al]
- [ -3.4425E-06, 4.9001E-01, 4.9600E-01, Al]
- [ 5.0200E-01, -1.2963E-06, 5.0100E-01, Al]
- [ 5.0401E-01, 5.0998E-01, -9.6897E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.31650232E-03, -2.52533620E-04, -6.19587018E-04, ]
- [ 1.15738911E-03, 5.75386903E-03, 1.70330566E-03, ]
- [ -8.52667629E-04, 4.44458437E-04, -9.91069793E-04, ]
- [ -1.62122380E-03, -5.94579384E-03, -9.26488502E-05, ]
force_length_stats: {min: 1.38087100E-03, max: 6.16355537E-03, mean: 3.78311958E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190695
2 2.00000 1.07323759
3 2.00000 1.07601436
4 2.00000 1.06909147
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.71904669179585E-05 7.73330929584651E-05 7.37131135273827E-05
1.04135002605508E-01 3.43006066447747E+00 3.54057923938674E+00
3.65431647064703E+00 -9.07426677812693E-06 3.50701745354632E+00
3.56336571721438E+00 3.56987107669635E+00 7.13295939534135E-02
Reduced coordinates (xred)
-4.15211604922276E-06 1.10475847083522E-05 1.03094930954591E-05
-3.44245790768961E-06 4.90008666353924E-01 4.95996860871027E-01
5.01995182686857E-01 -1.29632382544670E-06 5.01002519290236E-01
5.04012411887100E-01 5.09981582385193E-01 -9.68965435906029E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.94579E-03 2.57269E-03 (free atoms)
1.31650232115280E-03 -2.52533620125415E-04 -6.19587018061979E-04
1.15738910869382E-03 5.75386902555050E-03 1.70330566100262E-03
-8.52667628978329E-04 4.44458436684754E-04 -9.91069792707526E-04
-1.62122380086829E-03 -5.94579384210983E-03 -9.26488502331139E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.30767141055030E-03 1.85447752340658E-03 4.06064363899176E-03
-8.18274099846533E-03 -4.05155459713938E-02 -1.21661913398440E-02
6.02836013687679E-03 -2.97245928581422E-03 7.11654875103813E-03
1.14620522721388E-02 4.16335277338015E-02 9.88998949814139E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.68367E-04 1.79432E-04 (free atoms)
-7.76837052029396E-05 2.20951056247871E-04 2.10607324219501E-04
-7.14181883147884E-05 1.73341702233554E-04 -5.93117094204943E-05
-9.58003170318910E-05 -2.59253450799002E-05 4.98647567309062E-05
2.44902210549619E-04 -3.68367413401524E-04 -2.01160371529913E-04
Kinetic energy of ions (ekin) [Ha]= 9.50115502861724E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Total energy (etotal) [Ha]= -8.11863224597633E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.17930E-07
Relative =-1.45259E-08
--- Iteration: (9/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186323638047 -8.119E+00 9.558E-14 6.331E-08
ETOT 2 -8.1186323638247 -2.001E-11 4.002E-14 3.504E-09
ETOT 3 -8.1186323638259 -1.220E-12 2.251E-14 2.717E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.220E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147990E-03 sigma(3 2)= 1.94939209E-04
sigma(2 2)= -1.14168005E-03 sigma(3 1)= 3.08187956E-04
sigma(3 3)= -1.11393824E-03 sigma(2 1)= -9.08319205E-06
--- !ResultsGS
iteration_state: {dtset: 4, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -1.220E-12, res2: 2.717E-11, residm: 2.251E-14, diffor: null, }
etotal : -8.11863236E+00
entropy : 0.00000000E+00
fermie : 3.13005981E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147990E-03, -9.08319205E-06, 3.08187956E-04, ]
- [ -9.08319205E-06, -1.14168005E-03, 1.94939209E-04, ]
- [ 3.08187956E-04, 1.94939209E-04, -1.11393824E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ -4.7452E-06, 1.2626E-05, 1.1782E-05, Al]
- [ -3.9342E-06, 4.9001E-01, 4.9600E-01, Al]
- [ 5.0199E-01, -1.4815E-06, 5.0100E-01, Al]
- [ 5.0401E-01, 5.0998E-01, -1.1074E-05, Al]
cartesian_forces: # hartree/bohr
- [ 1.31704668E-03, -2.53583080E-04, -6.20505926E-04, ]
- [ 1.15791164E-03, 5.75337678E-03, 1.70350531E-03, ]
- [ -8.52608658E-04, 4.44278349E-04, -9.91230655E-04, ]
- [ -1.62234966E-03, -5.94407205E-03, -9.17687275E-05, ]
force_length_stats: {min: 1.38089210E-03, max: 6.16217757E-03, mean: 3.78296587E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190671
2 2.00000 1.07323779
3 2.00000 1.07601408
4 2.00000 1.06909153
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.10745517605685E-05 8.83806263834131E-05 8.42434323695450E-05
1.04131431784375E-01 3.43006933200116E+00 3.54057627393117E+00
3.65431168056624E+00 -1.03705001215797E-05 3.50701994670856E+00
3.56337796220115E+00 3.56985265787257E+00 7.13195359278964E-02
Reduced coordinates (xred)
-4.74523710832035E-06 1.26258037690590E-05 1.17822599774110E-05
-3.93420570858647E-06 4.90009904571595E-01 4.95996412470164E-01
5.01994494475626E-01 -1.48150001736853E-06 5.01002879159794E-01
5.04014184967191E-01 5.09978951124653E-01 -1.10738899364273E-05
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.94407E-03 2.57241E-03 (free atoms)
1.31704667764049E-03 -2.53583079637868E-04 -6.20505925919072E-04
1.15791164392279E-03 5.75337677903644E-03 1.70350530812398E-03
-8.52608658393519E-04 4.44278349253914E-04 -9.91230654659662E-04
-1.62234966316976E-03 -5.94407204865249E-03 -9.17687275452468E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.31152001091825E-03 1.86195238709374E-03 4.06696167912900E-03
-8.18643532253413E-03 -4.05121281963925E-02 -1.21676986020916E-02
6.02794321484218E-03 -2.97117615312505E-03 7.11766240088027E-03
1.14700121186102E-02 4.16213519624238E-02 9.83074522082377E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.68373E-04 1.79433E-04 (free atoms)
-7.76823660196671E-05 2.20950796859753E-04 2.10606691774311E-04
-7.14170109630720E-05 1.73347549263292E-04 -5.93099771100609E-05
-9.58011824825074E-05 -2.59248927836791E-05 4.98637485850248E-05
2.44900559465247E-04 -3.68373453339365E-04 -2.01160463249274E-04
Kinetic energy of ions (ekin) [Ha]= 9.50127268384720E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Total energy (etotal) [Ha]= -8.11863236382592E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.17850E-07
Relative =-1.45159E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.132E-15; max= 22.507E-15
reduced coordinates (array xred) for 4 atoms
-0.000004745237 0.000012625804 0.000011782260
-0.000003934206 0.490009904572 0.495996412470
0.501994494476 -0.000001481500 0.501002879160
0.504014184967 0.509978951125 -0.000011073890
rms dE/dt= 1.8082E-02; max dE/dt= 4.1621E-02; dE/dt below (all hartree)
1 -0.009311520063 0.001861952473 0.004066961753
2 -0.008186435375 -0.040512128111 -0.012167698528
3 0.006027943163 -0.002971176067 0.007117662475
4 0.011470012066 0.041621352048 0.000983074596
cartesian coordinates (angstrom) at end:
1 -0.00001644394456 0.00004676901316 0.00004457970438
2 0.05510398039814 1.81511451437854 1.87359226943888
3 1.93377845443987 -0.00000548783231 1.85583502586869
4 1.88565840318873 1.88908466457060 0.03774067294026
cartesian forces (hartree/bohr) at end:
1 0.00131704667764 -0.00025358307964 -0.00062050592592
2 0.00115791164392 0.00575337677904 0.00170350530812
3 -0.00085260865839 0.00044427834925 -0.00099123065466
4 -0.00162234966317 -0.00594407204865 -0.00009176872755
frms,max,avg= 2.5724060E-03 5.9440720E-03 7.392E-12 -1.202E-11 -1.084E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06772525748474 -0.01303976514562 -0.03190769493376
2 0.05954220572481 0.29585050430029 0.08759775760264
3 -0.04384289631015 0.02284570935027 -0.05097112536198
4 -0.08342456689940 -0.30565644850494 -0.00471893730690
frms,max,avg= 1.3227843E-01 3.0565645E-01 3.801E-10 -6.180E-10 -5.576E-10 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t01o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.31301 Average Vxc (hartree)= -0.37170
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.10683 0.23555 0.24214 0.24225 0.30117 0.30800 0.30837 0.56236
0.56359
occupation numbers for kpt# 1
2.00000 1.99914 1.99833 1.99831 1.53134 1.24533 1.22756 0.00000
0.00000
Fermi (or HOMO) energy (eV) = 8.51733 Average Vxc (eV)= -10.11436
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.90693 6.40961 6.58901 6.59208 8.19514 8.38103 8.39128 15.30254
15.33600
--- !EnergyTerms
iteration_state : {dtset: 4, itime: 9, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.30198770520726E+00
hartree : 2.29752508589859E-02
xc : -3.46296581268469E+00
Ewald energy : -1.17476625354687E+01
psp_core : 1.88859955937541E-01
local_psp : 6.87505093876896E-01
non_local_psp : 1.92849986279735E+00
internal : -8.08080047947537E+00
'-kT*entropy' : -3.78318843505502E-02
total_energy : -8.11863236382592E+00
total_energy_eV : -2.20919221670286E+02
band_energy : 2.44850895585864E+00
...
rms coord change= 1.0226E-05 atom, delta coord (reduced):
1 -0.000004745237 0.000012625804 0.000011782260
2 -0.000003934206 0.000009904572 -0.000003587530
3 -0.000005505524 -0.000001481500 0.000002879160
4 0.000014184967 -0.000021048875 -0.000011073890
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147990E-03 sigma(3 2)= 1.94939209E-04
sigma(2 2)= -1.14168005E-03 sigma(3 1)= 3.08187956E-04
sigma(3 3)= -1.11393824E-03 sigma(2 1)= -9.08319205E-06
-Cartesian components of stress tensor (GPa) [Pressure= 3.8317E+01 GPa]
- sigma(1 1)= -4.85882080E+01 sigma(3 2)= 5.73530856E+00
- sigma(2 2)= -3.35893811E+01 sigma(3 1)= 9.06720118E+00
- sigma(3 3)= -3.27731889E+01 sigma(2 1)= -2.67236691E-01
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 4, nkpt: 1, mband: 9, nsppol: 1, nspinor: 1, nspden: 1, mpw: 893, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 13, optcell: 2, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0700000 0.0000000 0.0000000 G(1)= 0.1414427 0.0000849 -0.0042433
R(2)= 0.0000000 7.0000000 0.1400000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.2100000 0.0000000 7.0000000 G(3)= 0.0000000 -0.0028571 0.1428571
Unit cell volume ucvol= 3.4643000E+02 bohr^3
Angles (23,13,12)= 8.88547525E+01 8.82816420E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 30 30
ecut(hartree)= 22.500 => boxcut(ratio)= 2.00709
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t01o_DS4_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1785.000 1785.000
================================================================================
=== [ionmov=13] Isothermal/isenthalpic ensemble molecular dynamics
================================================================================
--- Iteration: (1/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186314089105 -8.119E+00 5.789E-12 3.229E-05
ETOT 2 -8.1186314180998 -9.189E-09 8.012E-13 2.191E-06
ETOT 3 -8.1186314187608 -6.611E-10 1.185E-11 1.060E-08
ETOT 4 -8.1186314187647 -3.824E-12 2.352E-13 1.785E-09
ETOT 5 -8.1186314187655 -8.189E-13 2.975E-13 5.187E-12
At SCF step 5, etot is converged :
for the second time, diff in etot= 8.189E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147947E-03 sigma(3 2)= 1.94941162E-04
sigma(2 2)= -1.14173349E-03 sigma(3 1)= 3.08187884E-04
sigma(3 3)= -1.11391231E-03 sigma(2 1)= -9.08433012E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -8.189E-13, res2: 5.187E-12, residm: 2.975E-13, diffor: null, }
etotal : -8.11863142E+00
entropy : 0.00000000E+00
fermie : 3.13005887E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147947E-03, -9.08433012E-06, 3.08187884E-04, ]
- [ -9.08433012E-06, -1.14173349E-03, 1.94941162E-04, ]
- [ 3.08187884E-04, 1.94941162E-04, -1.11391231E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -1.1889E-18, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 0.0000E+00, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -2.3009E-18, Al]
cartesian_forces: # hartree/bohr
- [ 1.31269630E-03, -2.45191911E-04, -6.13152997E-04, ]
- [ 1.15373585E-03, 5.75732517E-03, 1.70190856E-03, ]
- [ -8.53087232E-04, 4.45709539E-04, -9.89942943E-04, ]
- [ -1.61334491E-03, -5.95784280E-03, -9.88126160E-05, ]
force_length_stats: {min: 1.38072512E-03, max: 6.17321120E-03, mean: 3.78420849E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190860
2 2.00000 1.07323621
3 2.00000 1.07601623
4 2.00000 1.06909097
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.04160000000000E-01 3.43000000000000E+00 3.54060000000000E+00
3.65435000000000E+00 0.00000000000000E+00 3.50700000000000E+00
3.56328000000000E+00 3.57000000000000E+00 7.14000000000000E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-1.18891690261465E-18 4.90000000000000E-01 4.96000000000000E-01
5.02000000000000E-01 0.00000000000000E+00 5.01000000000000E-01
5.04000000000000E-01 5.10000000000000E-01 -2.30093721853564E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95784E-03 2.57469E-03 (free atoms)
1.31269629560305E-03 -2.45191911114091E-04 -6.13152997321390E-04
1.15373584729213E-03 5.75732517111116E-03 1.70190855616947E-03
-8.53087231778845E-04 4.45709538951941E-04 -9.89942942843086E-04
-1.61334491111634E-03 -5.95784279894901E-03 -9.88126160049887E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.28076280991358E-03 1.80218479742363E-03 4.01640475917309E-03
-8.15691244035536E-03 -4.05395433956418E-02 -1.21556444211176E-02
6.03132672867643E-03 -2.98137476066555E-03 7.10874891857516E-03
1.14063485215925E-02 4.17187333588838E-02 1.03049074336935E-03
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
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
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46430000000000E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.07000000000000E+00 7.00139986002799E+00 7.00314929156876E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.65147946714557E-03 -9.08433011722598E-06 3.08187883610738E-04
-9.08433011722598E-06 -1.14173348729219E-03 1.94941162046768E-04
3.08187883610738E-04 1.94941162046768E-04 -1.11391231054321E-03
Total energy (etotal) [Ha]= -8.11863141876548E+00
--- Iteration: (2/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186735460059 -8.119E+00 1.457E-12 4.669E-07
ETOT 2 -8.1186735461298 -1.240E-10 3.053E-13 2.941E-08
ETOT 3 -8.1186735461376 -7.727E-12 1.762E-13 1.747E-09
ETOT 4 -8.1186735461381 -5.507E-13 8.285E-14 5.167E-11
At SCF step 4, etot is converged :
for the second time, diff in etot= 5.507E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65130315E-03 sigma(3 2)= 1.94823044E-04
sigma(2 2)= -1.14100930E-03 sigma(3 1)= 3.08018139E-04
sigma(3 3)= -1.11316436E-03 sigma(2 1)= -9.09248870E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0702546, 0.0000004, -0.0000458, ]
- [ -0.0000005, 7.0001756, 0.1399742, ]
- [ 0.2099622, -0.0000293, 7.0001730, ]
lattice_lengths: [ 7.07025, 7.00157, 7.00332, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4645982E+02
convergence: {deltae: -5.507E-13, res2: 5.167E-11, residm: 8.285E-14, diffor: null, }
etotal : -8.11867355E+00
entropy : 0.00000000E+00
fermie : 3.12972448E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65130315E-03, -9.09248870E-06, 3.08018139E-04, ]
- [ -9.09248870E-06, -1.14100930E-03, 1.94823044E-04, ]
- [ 3.08018139E-04, 1.94823044E-04, -1.11316436E-03, ]
pressure_GPa: 3.8301E+01
xred :
- [ -1.0320E-06, 1.2462E-07, -1.7527E-06, Al]
- [ 9.1857E-07, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 1.9078E-06, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -1.5185E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.31260380E-03, -2.46385187E-04, -6.11510695E-04, ]
- [ 1.15310704E-03, 5.75731293E-03, 1.69965648E-03, ]
- [ -8.52518969E-04, 4.44730467E-04, -9.90764682E-04, ]
- [ -1.61319187E-03, -5.95565821E-03, -9.73811008E-05, ]
force_length_stats: {min: 1.38064783E-03, max: 6.17104009E-03, mean: 3.78331533E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07194697
2 2.00000 1.07327485
3 2.00000 1.07605462
4 2.00000 1.06912928
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.66424054412618E-06 8.72440042461865E-07 -1.22514741331151E-05
1.04147973447170E-01 3.43006335065183E+00 3.54068870328387E+00
3.65445665481946E+00 -1.10574450086942E-06 3.50707112626325E+00
3.56341093747819E+00 3.57008369322931E+00 7.13529797449834E-02
Reduced coordinates (xred)
-1.03196381919495E-06 1.24623893987152E-07 -1.75266604764457E-06
9.18565995657639E-07 4.89998835124486E-01 4.96002243965871E-01
5.01999660253918E-01 1.90783757072817E-06 5.01001027172670E-01
5.04000453143906E-01 5.09999132414049E-01 -1.51847249277355E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95566E-03 2.57408E-03 (free atoms)
1.31260380222293E-03 -2.46385187353050E-04 -6.11510694913575E-04
1.15310703584945E-03 5.75731293203174E-03 1.69965647771485E-03
-8.52518968893630E-04 4.44730466555228E-04 -9.90764681965224E-04
-1.61319186917875E-03 -5.95565821123392E-03 -9.73811008360455E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.28047093478761E-03 1.81033590818765E-03 4.00507628232850E-03
-8.15268486715261E-03 -4.05401088862027E-02 -1.21398295912379E-02
6.02748052357500E-03 -2.97451029156995E-03 7.11453395616556E-03
1.14056752783652E-02 4.17042832695850E-02 1.02021935274381E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.10896E-04 1.79424E-04 (free atoms)
-1.53283513373328E-04 1.74481976230991E-05 -2.45026579535698E-04
1.39310797244892E-04 -1.63088197171350E-04 3.10896467399105E-04
-4.37267996335701E-05 2.67100080795152E-04 1.49148062250147E-04
5.76995157620064E-05 -1.21460081246901E-04 -2.15017950113554E-04
Kinetic energy of ions (ekin) [Ha]= 9.50030646606079E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07025455722484E+00 4.32667245679320E-07 -4.58322206419105E-05
-4.79185314038903E-07 7.00017558504770E+00 1.39974176891649E-01
2.09962182669409E-01 -2.92976271463665E-05 7.00017300716178E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46459822338522E+02
Angles (23,13,12)= [degrees]
8.88552319719926E+01 8.82823651089423E+01 9.00000078410069E+01
Lengths [Bohr]
7.07025455737340E+00 7.00157489367175E+00 7.00332108711331E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.65130315448431E-03 -9.09248869606814E-06 3.08018139039334E-04
-9.09248869606814E-06 -1.14100930478531E-03 1.94823044191626E-04
3.08018139039334E-04 1.94823044191626E-04 -1.11316435718106E-03
Total energy (etotal) [Ha]= -8.11867354613810E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.21274E-05
Relative =-5.18896E-06
--- Iteration: (3/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1187997932950 -8.119E+00 4.194E-11 1.963E-06
ETOT 2 -8.1187997937952 -5.001E-10 5.411E-12 1.025E-07
ETOT 3 -8.1187997938173 -2.216E-11 1.518E-12 7.598E-09
ETOT 4 -8.1187997938195 -2.203E-12 1.013E-12 1.107E-10
At SCF step 4, etot is converged :
for the second time, diff in etot= 2.203E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65077130E-03 sigma(3 2)= 1.94465142E-04
sigma(2 2)= -1.13883564E-03 sigma(3 1)= 3.07508429E-04
sigma(3 3)= -1.11092725E-03 sigma(2 1)= -9.11639060E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0710183, 0.0000017, -0.0001833, ]
- [ -0.0000019, 7.0007022, 0.1398967, ]
- [ 0.2098488, -0.0001172, 7.0006919, ]
lattice_lengths: [ 7.07102, 7.00210, 7.00384, ]
lattice_angles: [ 88.857, 88.285, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4654929E+02
convergence: {deltae: -2.203E-12, res2: 1.107E-10, residm: 1.013E-12, diffor: null, }
etotal : -8.11879979E+00
entropy : 0.00000000E+00
fermie : 3.12872157E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65077130E-03, -9.11639060E-06, 3.07508429E-04, ]
- [ -9.11639060E-06, -1.13883564E-03, 1.94465142E-04, ]
- [ 3.07508429E-04, 1.94465142E-04, -1.11092725E-03, ]
pressure_GPa: 3.8253E+01
xred :
- [ -2.0638E-06, 2.4920E-07, -3.5052E-06, Al]
- [ 1.8371E-06, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 3.8155E-06, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -3.0368E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.31150196E-03, -2.48662592E-04, -6.10036826E-04, ]
- [ 1.15174225E-03, 5.75481575E-03, 1.69692297E-03, ]
- [ -8.51365832E-04, 4.44637077E-04, -9.90977344E-04, ]
- [ -1.61187838E-03, -5.95079023E-03, -9.59088007E-05, ]
force_length_stats: {min: 1.38005870E-03, max: 6.16597558E-03, mean: 3.78075618E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07068203
2 2.00000 1.07295507
3 2.00000 1.07570114
4 2.00000 1.06880303
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.53287247205879E-05 1.74500365596935E-06 -2.45033651853683E-05
1.04097978891384E-01 3.43026964318836E+00 3.54092364957205E+00
3.65478102984384E+00 -3.11197099198312E-05 3.50726951969148E+00
3.56379800664156E+00 3.57034683883792E+00 7.12334434897240E-02
Reduced coordinates (xred)
-2.06380020063442E-06 2.49203079384259E-07 -3.50516872714428E-06
1.83705189905299E-06 4.89997670457503E-01 4.96004487701057E-01
5.01999320579337E-01 3.81548370355500E-06 5.01002054248216E-01
5.04000906168965E-01 5.09998264855713E-01 -3.03678054516373E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95079E-03 2.57232E-03 (free atoms)
1.31150196052375E-03 -2.48662591852190E-04 -6.10036825748510E-04
1.15174225478749E-03 5.75481574902983E-03 1.69692297094536E-03
-8.51365832406270E-04 4.44637076990553E-04 -9.90977344450789E-04
-1.61187838290497E-03 -5.95079023416819E-03 -9.59088007460574E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.27376572261597E-03 1.82615741095718E-03 3.99543364727150E-03
-8.14368946797074E-03 -4.05251429201810E-02 -1.21206522302397E-02
6.01984094145717E-03 -2.97413889557358E-03 7.11623719014635E-03
1.13976142491295E-02 4.16731244047974E-02 1.00898139282181E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.10880E-04 1.79413E-04 (free atoms)
-1.53272665896173E-04 1.74448490736499E-05 -2.45014195793250E-04
1.39304484981091E-04 -1.63069793066271E-04 3.10879798618379E-04
-4.37221458044775E-05 2.67085465278739E-04 1.49139687552832E-04
5.76903267195601E-05 -1.21460521286118E-04 -2.15005290377961E-04
Kinetic energy of ions (ekin) [Ha]= 9.49920606046631E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07101827679778E+00 1.73488356074203E-06 -1.83302207850663E-04
-1.91204023039578E-06 7.00070217907374E+00 1.39896726028303E-01
2.09848758509262E-01 -1.17168552241550E-04 7.00069186096375E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46549285219074E+02
Angles (23,13,12)= [degrees]
8.88566699601527E+01 8.82845336922892E+01 9.00000312655683E+01
Lengths [Bohr]
7.07101827917387E+00 7.00209983462425E+00 7.00383630929082E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.65077130134309E-03 -9.11639060308784E-06 3.07508428698908E-04
-9.11639060308784E-06 -1.13883563918759E-03 1.94465142195876E-04
3.07508428698908E-04 1.94465142195876E-04 -1.11092725122971E-03
Total energy (etotal) [Ha]= -8.11879979381952E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.26248E-04
Relative =-1.55502E-05
--- Iteration: (4/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1190098642453 -8.119E+00 3.223E-10 4.883E-06
ETOT 2 -8.1190098654814 -1.236E-09 1.377E-11 2.441E-07
ETOT 3 -8.1190098655339 -5.256E-11 3.757E-12 1.272E-08
ETOT 4 -8.1190098655378 -3.906E-12 2.684E-12 1.979E-10
At SCF step 4, etot is converged :
for the second time, diff in etot= 3.906E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64988477E-03 sigma(3 2)= 1.93868106E-04
sigma(2 2)= -1.13521533E-03 sigma(3 1)= 3.06659247E-04
sigma(3 3)= -1.10720339E-03 sigma(2 1)= -9.15499847E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0722913, 0.0000039, -0.0004123, ]
- [ -0.0000043, 7.0015793, 0.1397677, ]
- [ 0.2096598, -0.0002635, 7.0015561, ]
lattice_lengths: [ 7.07229, 7.00297, 7.00469, ]
lattice_angles: [ 88.859, 88.288, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4669838E+02
convergence: {deltae: -3.906E-12, res2: 1.979E-10, residm: 2.684E-12, diffor: null, }
etotal : -8.11900987E+00
entropy : 0.00000000E+00
fermie : 3.12705120E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64988477E-03, -9.15499847E-06, 3.06659247E-04, ]
- [ -9.15499847E-06, -1.13521533E-03, 1.93868106E-04, ]
- [ 3.06659247E-04, 1.93868106E-04, -1.10720339E-03, ]
pressure_GPa: 3.8172E+01
xred :
- [ -3.0954E-06, 3.7369E-07, -5.2573E-06, Al]
- [ 2.7554E-06, 4.9000E-01, 4.9601E-01, Al]
- [ 5.0200E-01, 5.7227E-06, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -4.5548E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.30939046E-03, -2.52027397E-04, -6.08741265E-04, ]
- [ 1.14964293E-03, 5.74983865E-03, 1.69372035E-03, ]
- [ -8.49629046E-04, 4.45433009E-04, -9.90577983E-04, ]
- [ -1.60940434E-03, -5.94324426E-03, -9.44011004E-05, ]
force_length_stats: {min: 1.37895787E-03, max: 6.15802292E-03, mean: 3.77653687E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06949844
2 2.00000 1.07267134
3 2.00000 1.07493001
4 2.00000 1.06852944
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.29937632353549E-05 2.61782639060909E-06 -3.67560568837171E-05
1.04010064867935E-01 3.43061867309892E+00 3.54130461830257E+00
3.65532323840034E+00 -9.00017234224482E-05 3.50759496951012E+00
3.56444128682571E+00 3.57078919607740E+00 7.10414600069876E-02
Reduced coordinates (xred)
-3.09539125328320E-06 3.73694685073457E-07 -5.25734041671927E-06
2.75536959671922E-06 4.89996506165556E-01 4.96006730963604E-01
5.01998981053619E-01 5.72274391502288E-06 5.01003081136855E-01
5.04001358968038E-01 5.09997397395844E-01 -4.55476004253683E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.94324E-03 2.56941E-03 (free atoms)
1.30939045887808E-03 -2.52027397001514E-04 -6.08741265172659E-04
1.14964292690996E-03 5.74983864902680E-03 1.69372034839410E-03
-8.49629045588368E-04 4.45433008908572E-04 -9.90577982778882E-04
-1.60940434019967E-03 -5.94324426093386E-03 -9.44011004425616E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.26064076689947E-03 1.84967778448135E-03 3.98754311689587E-03
-8.12993383464395E-03 -4.04946737300377E-02 -1.20981965411602E-02
6.00841391811950E-03 -2.98028736415138E-03 7.11383773546826E-03
1.13821606834239E-02 4.16252833097077E-02 9.96815688796108E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.10845E-04 1.79392E-04 (free atoms)
-1.53252300441576E-04 1.74384036420413E-05 -2.44988810215693E-04
1.39290679988915E-04 -1.63038848698123E-04 3.10844739833164E-04
-4.37119725916623E-05 2.67055788001879E-04 1.49123947370073E-04
5.76735930443233E-05 -1.21455342945797E-04 -2.14979876987543E-04
Kinetic energy of ions (ekin) [Ha]= 9.49698803583612E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07229130143143E+00 3.91909240644156E-06 -4.12329723227621E-04
-4.28465604467685E-06 7.00157929801666E+00 1.39767703756120E-01
2.09659811180318E-01 -2.63545982273798E-04 7.00155605988790E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46698376204894E+02
Angles (23,13,12)= [degrees]
8.88590649260819E+01 8.82881455011822E+01 9.00000699816555E+01
Lengths [Bohr]
7.07229131345237E+00 7.00297420225486E+00 7.00469446625859E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64988477104730E-03 -9.15499846761353E-06 3.06659247357189E-04
-9.15499846761353E-06 -1.13521532924980E-03 1.93868105774639E-04
3.06659247357189E-04 1.93868105774639E-04 -1.10720339480728E-03
Total energy (etotal) [Ha]= -8.11900986553783E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.10072E-04
Relative =-2.58744E-05
--- Iteration: (5/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1193032660722 -8.119E+00 1.630E-10 9.214E-06
ETOT 2 -8.1193032684028 -2.331E-09 3.022E-11 4.538E-07
ETOT 3 -8.1193032685008 -9.797E-11 2.029E-11 1.869E-08
ETOT 4 -8.1193032685062 -5.453E-12 5.579E-12 3.238E-10
At SCF step 4, etot is converged :
for the second time, diff in etot= 5.453E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64864899E-03 sigma(3 2)= 1.93033101E-04
sigma(2 2)= -1.13016112E-03 sigma(3 1)= 3.05471442E-04
sigma(3 3)= -1.10199697E-03 sigma(2 1)= -9.21237025E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0740739, 0.0000070, -0.0007328, ]
- [ -0.0000076, 7.0028061, 0.1395872, ]
- [ 0.2093955, -0.0004683, 7.0027648, ]
lattice_lengths: [ 7.07407, 7.00420, 7.00589, ]
lattice_angles: [ 88.862, 88.293, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4690707E+02
convergence: {deltae: -5.453E-12, res2: 3.238E-10, residm: 5.579E-12, diffor: null, }
etotal : -8.11930327E+00
entropy : 0.00000000E+00
fermie : 3.12471509E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64864899E-03, -9.21237025E-06, 3.05471442E-04, ]
- [ -9.21237025E-06, -1.13016112E-03, 1.93033101E-04, ]
- [ 3.05471442E-04, 1.93033101E-04, -1.10199697E-03, ]
pressure_GPa: 3.8059E+01
xred :
- [ -4.1266E-06, 4.9806E-07, -7.0090E-06, Al]
- [ 3.6734E-06, 4.9000E-01, 4.9601E-01, Al]
- [ 5.0200E-01, 7.6294E-06, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -6.0722E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.30627349E-03, -2.56480004E-04, -6.07630406E-04, ]
- [ 1.14681296E-03, 5.74238971E-03, 1.69005674E-03, ]
- [ -8.47313968E-04, 4.47127077E-04, -9.89565776E-04, ]
- [ -1.60577248E-03, -5.93303679E-03, -9.28605539E-05, ]
force_length_stats: {min: 1.37735399E-03, max: 6.14719886E-03, mean: 3.77067022E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06976680
2 2.00000 1.07250509
3 2.00000 1.07428522
4 2.00000 1.06788204
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.06596674458842E-05 3.49104288304921E-06 -4.90099288971212E-05
1.03884312044949E-01 3.43111009973064E+00 3.54183124165692E+00
3.65608346944530E+00 -1.77685154838412E-04 3.50804712442839E+00
3.56534090966816E+00 3.57141036331108E+00 7.07771445289508E-02
Reduced coordinates (xred)
-4.12661903169010E-06 4.98055961670097E-07 -7.00901382083708E-06
3.67343084532857E-06 4.89995342414723E-01 4.96008973512068E-01
5.01998641754000E-01 7.62942409809086E-06 5.01004107748977E-01
5.04001811434187E-01 5.09996530105217E-01 -6.07224722318840E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.93304E-03 2.56536E-03 (free atoms)
1.30627348797124E-03 -2.56480003752965E-04 -6.07630405671727E-04
1.14681296398557E-03 5.74238971329258E-03 1.69005673564557E-03
-8.47313968209649E-04 4.47127077320720E-04 -9.89565776103732E-04
-1.60577248374716E-03 -5.93303678686033E-03 -9.28605538701116E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.24111860956943E-03 1.88090706728957E-03 3.98144491811169E-03
-8.11144140884247E-03 -4.04487435198026E-02 -1.20725179500444E-02
5.99323333385872E-03 -2.99301993750605E-03 7.10732946570866E-03
1.13593266845532E-02 4.15608563900191E-02 9.83743566224091E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.10791E-04 1.79361E-04 (free atoms)
-1.53222406777129E-04 1.74288673466463E-05 -2.44950435033945E-04
1.39269367891274E-04 -1.62995385470269E-04 3.10791311235133E-04
-4.36962840506969E-05 2.67011063771356E-04 1.49100848117441E-04
5.76493229365516E-05 -1.21444545647733E-04 -2.14941724318629E-04
Kinetic energy of ions (ekin) [Ha]= 9.49365368131929E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07407386861086E+00 7.00564827794196E-06 -7.32780745460703E-04
-7.57422768389767E-06 7.00280613452624E+00 1.39587204360543E-01
2.09395480337129E-01 -4.68318233336954E-04 7.00276476805893E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46907074443091E+02
Angles (23,13,12)= [degrees]
8.88624143421465E+01 8.82931967889711E+01 9.00001235092646E+01
Lengths [Bohr]
7.07407390656754E+00 7.00419719492797E+00 7.00589473823830E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64864899489566E-03 -9.21237025457024E-06 3.05471442353502E-04
-9.21237025457024E-06 -1.13016111796843E-03 1.93033101431830E-04
3.05471442353502E-04 1.93033101431830E-04 -1.10199696846713E-03
Total energy (etotal) [Ha]= -8.11930326850623E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.93403E-04
Relative =-3.61371E-05
--- Iteration: (6/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1196793153663 -8.120E+00 6.793E-10 1.494E-05
ETOT 2 -8.1196793191473 -3.781E-09 7.161E-11 7.309E-07
ETOT 3 -8.1196793193051 -1.578E-10 9.819E-12 2.593E-08
ETOT 4 -8.1196793193128 -7.708E-12 7.491E-12 4.942E-10
ETOT 5 -8.1196793193129 -1.155E-13 1.541E-12 6.697E-11
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.155E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64708412E-03 sigma(3 2)= 1.91962350E-04
sigma(2 2)= -1.12371228E-03 sigma(3 1)= 3.03946897E-04
sigma(3 3)= -1.09531329E-03 sigma(2 1)= -9.31039291E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0763663, 0.0000110, -0.0011445, ]
- [ -0.0000117, 7.0043816, 0.1393554, ]
- [ 0.2090560, -0.0007313, 7.0043168, ]
lattice_lengths: [ 7.07637, 7.00577, 7.00744, ]
lattice_angles: [ 88.867, 88.300, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4717535E+02
convergence: {deltae: -1.155E-13, res2: 6.697E-11, residm: 1.541E-12, diffor: null, }
etotal : -8.11967932E+00
entropy : 0.00000000E+00
fermie : 3.12171570E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64708412E-03, -9.31039291E-06, 3.03946897E-04, ]
- [ -9.31039291E-06, -1.12371228E-03, 1.91962350E-04, ]
- [ 3.03946897E-04, 1.91962350E-04, -1.09531329E-03, ]
pressure_GPa: 3.7915E+01
xred :
- [ -5.1574E-06, 6.2224E-07, -8.7600E-06, Al]
- [ 4.5911E-06, 4.8999E-01, 4.9601E-01, Al]
- [ 5.0200E-01, 9.5353E-06, 5.0101E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -7.5891E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.30217830E-03, -2.62003334E-04, -6.06729193E-04, ]
- [ 1.14327139E-03, 5.73245732E-03, 1.68595182E-03, ]
- [ -8.44444925E-04, 4.49754275E-04, -9.87922930E-04, ]
- [ -1.60100476E-03, -5.92020826E-03, -9.12996939E-05, ]
force_length_stats: {min: 1.37526647E-03, max: 6.13354854E-03, mean: 3.76318301E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06830924
2 2.00000 1.07235823
3 2.00000 1.07311134
4 2.00000 1.06733340
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.83267496708441E-05 4.36478642294595E-06 -6.12653548033159E-05
1.03720833980324E-01 3.43174344726108E+00 3.54250300418662E+00
3.65706198829676E+00 -2.94076235744857E-04 3.50862549241059E+00
3.56649706032184E+00 3.57220977959219E+00 7.04406589632930E-02
Reduced coordinates (xred)
-5.15736550362114E-06 6.22244346054819E-07 -8.76002213335598E-06
4.59114721160869E-06 4.89994179370469E-01 4.96011215105768E-01
5.01998302757530E-01 9.53533070704335E-06 5.01005133995219E-01
5.04002263460762E-01 5.09995663054477E-01 -7.58907885270264E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.92021E-03 2.56019E-03 (free atoms)
1.30217829636834E-03 -2.62003334474641E-04 -6.06729193148829E-04
1.14327138680831E-03 5.73245732023434E-03 1.68595181687859E-03
-8.44444925403479E-04 4.49754274745174E-04 -9.87922929820782E-04
-1.60100475777317E-03 -5.92020826050487E-03 -9.12996939089754E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.21538212157982E-03 1.91973758757314E-03 3.97730374249031E-03
-8.08834080534947E-03 -4.03872513380081E-02 -1.20437560487348E-02
5.97446601883185E-03 -3.01258811319372E-03 7.09659035305452E-03
1.13292569080974E-02 4.14801018636287E-02 9.69861953189948E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.10720E-04 1.79319E-04 (free atoms)
-1.53182968964624E-04 1.74162497596071E-05 -2.44899088599388E-04
1.39240527624113E-04 -1.62939433876316E-04 3.10719543440276E-04
-4.36750866459350E-05 2.66951314392686E-04 1.49070399075431E-04
5.76175279864463E-05 -1.21428130275977E-04 -2.14890853916319E-04
Kinetic energy of ions (ekin) [Ha]= 9.48920492161064E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07636631174990E+00 1.10240610231483E-05 -1.14446711254842E-03
-1.17478164146860E-05 7.00438155982670E+00 1.39355360132732E-01
2.09055961931054E-01 -7.31328613975308E-04 7.00431681443148E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.47175350657676E+02
Angles (23,13,12)= [degrees]
8.88667146695139E+01 8.82996823082493E+01 9.00001911610081E+01
Lengths [Bohr]
7.07636640430634E+00 7.00576769185048E+00 7.00743597665994E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64708412047682E-03 -9.31039291004024E-06 3.03946896991110E-04
-9.31039291004024E-06 -1.12371227588194E-03 1.91962349532734E-04
3.03946896991110E-04 1.91962349532734E-04 -1.09531328949648E-03
Total energy (etotal) [Ha]= -8.11967931931288E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.76051E-04
Relative =-4.63146E-05
--- Iteration: (7/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1201371383990 -8.120E+00 3.054E-10 2.199E-05
ETOT 2 -8.1201371439677 -5.569E-09 5.250E-11 1.069E-06
ETOT 3 -8.1201371441997 -2.320E-10 1.902E-11 3.168E-08
ETOT 4 -8.1201371442089 -9.226E-12 1.010E-11 4.219E-10
ETOT 5 -8.1201371442088 9.770E-14 2.775E-12 3.417E-11
At SCF step 5, etot is converged :
for the second time, diff in etot= 9.770E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64517468E-03 sigma(3 2)= 1.90656442E-04
sigma(2 2)= -1.11584920E-03 sigma(3 1)= 3.02085788E-04
sigma(3 3)= -1.08716114E-03 sigma(2 1)= -9.42346854E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0791691, 0.0000160, -0.0016471, ]
- [ -0.0000168, 7.0063041, 0.1390723, ]
- [ 0.2086415, -0.0010524, 7.0062107, ]
lattice_lengths: [ 7.07917, 7.00768, 7.00932, ]
lattice_angles: [ 88.872, 88.308, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4750317E+02
convergence: {deltae: 9.770E-14, res2: 3.417E-11, residm: 2.775E-12, diffor: null, }
etotal : -8.12013714E+00
entropy : 0.00000000E+00
fermie : 3.11805611E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64517468E-03, -9.42346854E-06, 3.02085788E-04, ]
- [ -9.42346854E-06, -1.11584920E-03, 1.90656442E-04, ]
- [ 3.02085788E-04, 1.90656442E-04, -1.08716114E-03, ]
pressure_GPa: 3.7739E+01
xred :
- [ -6.1875E-06, 7.4622E-07, -1.0510E-05, Al]
- [ 5.5084E-06, 4.8999E-01, 4.9601E-01, Al]
- [ 5.0200E-01, 1.1440E-05, 5.0101E-01, Al]
- [ 5.0400E-01, 5.0999E-01, -9.1051E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.29707598E-03, -2.68647835E-04, -6.06005501E-04, ]
- [ 1.13900451E-03, 5.72011448E-03, 1.68139055E-03, ]
- [ -8.41000009E-04, 4.53274428E-04, -9.85693956E-04, ]
- [ -1.59508048E-03, -5.90474107E-03, -8.96910936E-05, ]
force_length_stats: {min: 1.37270947E-03, max: 6.11704940E-03, mean: 3.75408530E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06782154
2 2.00000 1.07140246
3 2.00000 1.07260336
4 2.00000 1.06775680
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-4.59953235252662E-05 5.23918849241771E-06 -7.35227000522543E-05
1.03519780546903E-01 3.43251810924343E+00 3.54331924212178E+00
3.65825913954871E+00 -4.39050620354823E-04 3.50932944016772E+00
3.56790998361534E+00 3.57318673271835E+00 7.00322119920959E-02
Reduced coordinates (xred)
-6.18751251726421E-06 7.46217526602416E-07 -1.05101992005692E-05
5.50843001298640E-06 4.89993017197450E-01 4.96013455505044E-01
5.01997964141002E-01 1.14402709393627E-05 5.01006159786555E-01
5.04002714941502E-01 5.09994796314084E-01 -9.10509239862204E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.90474E-03 2.55390E-03 (free atoms)
1.29707598225206E-03 -2.68647834706069E-04 -6.06005500838928E-04
1.13900450958859E-03 5.72011447962905E-03 1.68139055085239E-03
-8.41000008898427E-04 4.53274428152726E-04 -9.85693956386979E-04
-1.59508048294223E-03 -5.90474107307571E-03 -8.96910936264823E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.18321404540257E-03 1.96652877181427E-03 3.97489561111591E-03
-8.06052762847439E-03 -4.03106775547621E-02 -1.20118003658866E-02
5.95195040380276E-03 -3.03870982452127E-03 7.08192406112214E-03
1.12917912700742E-02 4.13828586074691E-02 9.54980693648530E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.10629E-04 1.79266E-04 (free atoms)
-1.53133965334894E-04 1.74005640727633E-05 -2.44834795428449E-04
1.39204131523065E-04 -1.62871033434150E-04 3.10629477525492E-04
-4.36483893980866E-05 2.66876568509067E-04 1.49032612431306E-04
5.75782232099162E-05 -1.21406099147680E-04 -2.14827294528348E-04
Kinetic energy of ions (ekin) [Ha]= 9.48364431552050E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07916906567312E+00 1.60197232742932E-05 -1.64714623679162E-03
-1.67556878061903E-05 7.00630413285978E+00 1.39072341278114E-01
2.08641508533684E-01 -1.05237529736707E-03 7.00621069149211E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.47503167646439E+02
Angles (23,13,12)= [degrees]
8.88719613626732E+01 8.83075953115509E+01 9.00002719343649E+01
Lengths [Bohr]
7.07916925731618E+00 7.00768426218800E+00 7.00931670280031E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64517468222064E-03 -9.42346854130887E-06 3.02085788448094E-04
-9.42346854130887E-06 -1.11584919808809E-03 1.90656441867598E-04
3.02085788448094E-04 1.90656441867598E-04 -1.08716114194527E-03
Total energy (etotal) [Ha]= -8.12013714420879E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.57825E-04
Relative =-5.63830E-05
--- Iteration: (8/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1206756733084 -8.121E+00 5.482E-10 3.041E-05
ETOT 2 -8.1206756810196 -7.711E-09 9.901E-11 1.475E-06
ETOT 3 -8.1206756813401 -3.205E-10 2.819E-11 4.068E-08
ETOT 4 -8.1206756813519 -1.183E-11 1.238E-11 6.168E-10
ETOT 5 -8.1206756813519 2.487E-14 3.066E-12 5.034E-11
At SCF step 5, etot is converged :
for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64296353E-03 sigma(3 2)= 1.89110090E-04
sigma(2 2)= -1.10658483E-03 sigma(3 1)= 2.99860163E-04
sigma(3 3)= -1.07757170E-03 sigma(2 1)= -9.55653257E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0824827, 0.0000220, -0.0022405, ]
- [ -0.0000225, 7.0085721, 0.1387384, ]
- [ 0.2081524, -0.0014312, 7.0084446, ]
lattice_lengths: [ 7.08248, 7.00995, 7.01154, ]
lattice_angles: [ 88.878, 88.317, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4789048E+02
convergence: {deltae: 2.487E-14, res2: 5.034E-11, residm: 3.066E-12, diffor: null, }
etotal : -8.12067568E+00
entropy : 0.00000000E+00
fermie : 3.11374014E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64296353E-03, -9.55653257E-06, 2.99860163E-04, ]
- [ -9.55653257E-06, -1.10658483E-03, 1.89110090E-04, ]
- [ 2.99860163E-04, 1.89110090E-04, -1.07757170E-03, ]
pressure_GPa: 3.7533E+01
xred :
- [ -7.2169E-06, 8.6993E-07, -1.2259E-05, Al]
- [ 6.4252E-06, 4.8999E-01, 4.9602E-01, Al]
- [ 5.0200E-01, 1.3344E-05, 5.0101E-01, Al]
- [ 5.0400E-01, 5.0999E-01, -1.0620E-05, Al]
cartesian_forces: # hartree/bohr
- [ 1.29098261E-03, -2.76397133E-04, -6.05471813E-04, ]
- [ 1.13402074E-03, 5.70535733E-03, 1.67638531E-03, ]
- [ -8.36991467E-04, 4.57728725E-04, -9.82876298E-04, ]
- [ -1.58801188E-03, -5.88668892E-03, -8.80371950E-05, ]
force_length_stats: {min: 1.36971388E-03, max: 6.09775686E-03, mean: 3.74340846E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06782518
2 2.00000 1.07146778
3 2.00000 1.07219630
4 2.00000 1.06825712
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-5.36657042288904E-05 6.11437835326584E-06 -8.57823199334060E-05
1.03281334497869E-01 3.43343334413653E+00 3.54427914313536E+00
3.65967534460390E+00 -6.12457140084916E-04 3.51015819316334E+00
3.56957997726587E+00 3.57434035044257E+00 6.95520598989803E-02
Reduced coordinates (xred)
-7.21694176971077E-06 8.69933507275856E-07 -1.22593796835417E-05
6.42519025898300E-06 4.89991856059317E-01 4.96015694471512E-01
5.01997625980892E-01 1.33440529157746E-05 5.01007185034376E-01
5.04003165770618E-01 5.09993929954260E-01 -1.06201262042583E-05
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.88669E-03 2.54650E-03 (free atoms)
1.29098261214958E-03 -2.76397133454371E-04 -6.05471813383534E-04
1.13402073639924E-03 5.70535732662634E-03 1.67638530644163E-03
-8.36991467320930E-04 4.57728725012648E-04 -9.82876298030656E-04
-1.58801188122788E-03 -5.88668891818461E-03 -8.80371950274358E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.14471244444513E-03 2.02118049731919E-03 3.97429888275333E-03
-8.02805200858309E-03 -4.02189615099104E-02 -1.19767370737826E-02
5.92576530951353E-03 -3.07168099004539E-03 7.06331095263155E-03
1.12469991435147E-02 4.12694620026366E-02 9.39127238397715E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.10521E-04 1.79203E-04 (free atoms)
-1.53075368585520E-04 1.73818270491222E-05 -2.44757586252980E-04
1.39160145379836E-04 -1.62790232647407E-04 3.10521165094095E-04
-4.36162038685094E-05 2.66786861622297E-04 1.48987503308939E-04
5.75314270741942E-05 -1.21378456024012E-04 -2.14751082150054E-04
Kinetic energy of ions (ekin) [Ha]= 9.47697505776652E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.08248266098161E+00 2.20460751401100E-05 -2.24052005227886E-03
-2.25390511950050E-05 7.00857209079301E+00 1.38738356494378E-01
2.08152430057280E-01 -1.43121096010192E-03 7.00844455421861E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.47890479274670E+02
Angles (23,13,12)= [degrees]
8.88781488684552E+01 8.83169275443575E+01 9.00003646399096E+01
Lengths [Bohr]
7.08248301540648E+00 7.00994515555674E+00 7.01153510666959E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64296353331058E-03 -9.55653256962653E-06 2.99860163401571E-04
-9.55653256962653E-06 -1.10658483263831E-03 1.89110089758087E-04
2.99860163401571E-04 1.89110089758087E-04 -1.07757170086901E-03
Total energy (etotal) [Ha]= -8.12067568135189E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.38537E-04
Relative =-6.63190E-05
--- Iteration: (9/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1212936821066 -8.121E+00 3.444E-10 4.015E-05
ETOT 2 -8.1212936923017 -1.020E-08 8.735E-11 1.945E-06
ETOT 3 -8.1212936927251 -4.234E-10 2.920E-11 5.069E-08
ETOT 4 -8.1212936927395 -1.445E-11 1.710E-11 8.103E-10
ETOT 5 -8.1212936927398 -2.522E-13 4.282E-12 6.087E-11
At SCF step 5, etot is converged :
for the second time, diff in etot= 2.522E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64044356E-03 sigma(3 2)= 1.87326591E-04
sigma(2 2)= -1.09593177E-03 sigma(3 1)= 2.97278477E-04
sigma(3 3)= -1.06655254E-03 sigma(2 1)= -9.70126450E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0863077, 0.0000292, -0.0029242, ]
- [ -0.0000290, 7.0111833, 0.1383537, ]
- [ 0.2075891, -0.0018675, 7.0110162, ]
lattice_lengths: [ 7.08631, 7.01255, 7.01409, ]
lattice_angles: [ 88.885, 88.328, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4833723E+02
convergence: {deltae: -2.522E-13, res2: 6.087E-11, residm: 4.282E-12, diffor: null, }
etotal : -8.12129369E+00
entropy : 0.00000000E+00
fermie : 3.10877232E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64044356E-03, -9.70126450E-06, 2.97278477E-04, ]
- [ -9.70126450E-06, -1.09593177E-03, 1.87326591E-04, ]
- [ 2.97278477E-04, 1.87326591E-04, -1.06655254E-03, ]
pressure_GPa: 3.7295E+01
xred :
- [ -8.2455E-06, 9.9335E-07, -1.4007E-05, Al]
- [ 7.3413E-06, 4.8999E-01, 4.9602E-01, Al]
- [ 5.0200E-01, 1.5246E-05, 5.0101E-01, Al]
- [ 5.0400E-01, 5.0999E-01, -1.2134E-05, Al]
cartesian_forces: # hartree/bohr
- [ 1.28390785E-03, -2.85262778E-04, -6.05136531E-04, ]
- [ 1.12832852E-03, 5.68821736E-03, 1.67094920E-03, ]
- [ -8.32428368E-04, 4.63129402E-04, -9.79475498E-04, ]
- [ -1.57980800E-03, -5.86608398E-03, -8.63371673E-05, ]
force_length_stats: {min: 1.36630819E-03, max: 6.07570479E-03, mean: 3.73118674E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06699229
2 2.00000 1.07023199
3 2.00000 1.06999877
4 2.00000 1.06649995
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-6.13382091349229E-05 6.99048257744911E-06 -9.80445576908370E-05
1.03005717276108E-01 3.43448827643049E+00 3.54538175024229E+00
3.66131111277591E+00 -8.14115735997635E-04 3.51111084323848E+00
3.57150739885039E+00 3.57566960107205E+00 6.90005129491344E-02
Reduced coordinates (xred)
-8.24553477286721E-06 9.93350671428210E-07 -1.40073992172853E-05
7.34133858942689E-06 4.89990696118530E-01 4.96017931768311E-01
5.01997288353287E-01 1.52464858627913E-05 5.01008209650568E-01
5.04003615842896E-01 5.09993064044936E-01 -1.21340196606817E-05
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.86608E-03 2.53801E-03 (free atoms)
1.28390785296087E-03 -2.85262777543674E-04 -6.05136530554124E-04
1.12832851500658E-03 5.68821735921605E-03 1.67094919564179E-03
-8.32428368270034E-04 4.63129401775406E-04 -9.79475497749230E-04
-1.57980799969741E-03 -5.86608398344779E-03 -8.63371673384385E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.09992738634444E-03 2.08378975680460E-03 3.97556401401319E-03
-7.99096275662568E-03 -4.01122840086884E-02 -1.19386576530445E-02
5.89596587139011E-03 -3.11159529832380E-03 7.04078657872124E-03
1.11949242715800E-02 4.11400895502076E-02 9.22307060310039E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.10395E-04 1.79130E-04 (free atoms)
-1.53007145644369E-04 1.73600589952650E-05 -2.44667497877840E-04
1.39108528188184E-04 -1.62697089107590E-04 3.10394668146550E-04
-4.35785441345648E-05 2.66682236284761E-04 1.48935089731935E-04
5.74771615907501E-05 -1.21345206172436E-04 -2.14662260000645E-04
Kinetic energy of ions (ekin) [Ha]= 9.46920097382526E-03
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.08630773616074E+00 2.91661325857051E-05 -2.92422505161353E-03
-2.90283552687242E-05 7.01118334868167E+00 1.38353655631655E-01
2.07589103782178E-01 -1.86754018247945E-03 7.01101622531844E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.48337231044021E+02
Angles (23,13,12)= [degrees]
8.88852705903644E+01 8.83276690932583E+01 9.00004678753683E+01
Lengths [Bohr]
7.08630833957389E+00 7.01254830170177E+00 7.01408905242825E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64044355803582E-03 -9.70126449672082E-06 2.97278477486045E-04
-9.70126449672082E-06 -1.09593176601171E-03 1.87326591185258E-04
2.97278477486045E-04 1.87326591185258E-04 -1.06655254363899E-03
Total energy (etotal) [Ha]= -8.12129369273979E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.18011E-04
Relative =-7.61005E-05
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.844E-14; max= 42.821E-13
reduced coordinates (array xred) for 4 atoms
-0.000008245535 0.000000993351 -0.000014007399
0.000007341339 0.489990696119 0.496017931768
0.501997288353 0.000015246486 0.501008209651
0.504003615843 0.509993064045 -0.000012134020
rms dE/dt= 1.7868E-02; max dE/dt= 4.1140E-02; dE/dt below (all hartree)
1 -0.009099927384 0.002083790431 0.003975563994
2 -0.007990962754 -0.040112283335 -0.011938657673
3 0.005895965874 -0.003111594624 0.007040786559
4 0.011194924274 0.041140090224 0.000922307040
cartesian coordinates (angstrom) at end:
1 -0.00003245878229 0.00000369920406 -0.00005188294536
2 0.05450827793698 1.81745291905656 1.87613521797914
3 1.93748239443830 -0.00043081149264 1.85799983507502
4 1.88996031578218 1.89216285833542 0.03651349883370
cartesian forces (hartree/bohr) at end:
1 0.00128390785296 -0.00028526277754 -0.00060513653055
2 0.00112832851501 0.00568821735922 0.00167094919564
3 -0.00083242836827 0.00046312940178 -0.00097947549775
4 -0.00157980799970 -0.00586608398345 -0.00008633716734
frms,max,avg= 2.5380108E-03 5.8660840E-03 -3.361E-13 -9.618E-11 2.839E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06602119074795 -0.01466880057324 -0.03111736891408
2 0.05802098020026 0.29249987249672 0.08592365512929
3 -0.04280518415618 0.02381506936427 -0.05036665094050
4 -0.08123698679202 -0.30164614128775 -0.00443963527471
frms,max,avg= 1.3050975E-01 3.0164614E-01 -1.728E-11 -4.946E-09 1.460E-10 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t01o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.31088 Average Vxc (hartree)= -0.37109
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.10761 0.23338 0.24043 0.24055 0.29864 0.30601 0.30639 0.55997
0.56110
occupation numbers for kpt# 1
2.00000 1.99914 1.99826 1.99824 1.54538 1.23855 1.22044 0.00000
0.00000
Fermi (or HOMO) energy (eV) = 8.45940 Average Vxc (eV)= -10.09782
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.92822 6.35049 6.54246 6.54576 8.12645 8.32702 8.33743 15.23755
15.26820
--- !EnergyTerms
iteration_state : {dtset: 5, itime: 9, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.28553881540695E+00
hartree : 2.26433801737351E-02
xc : -3.45702132324818E+00
Ewald energy : -1.17262625187667E+01
psp_core : 1.87825901754309E-01
local_psp : 6.79575976769098E-01
non_local_psp : 1.92414479410864E+00
internal : -8.08355497380218E+00
'-kT*entropy' : -3.77387189376078E-02
total_energy : -8.12129369273979E+00
total_energy_eV : -2.20991640112939E+02
band_energy : 2.42691717320498E+00
...
rms coord change= 1.0177E-05 atom, delta coord (reduced):
1 -0.000008245535 0.000000993351 -0.000014007399
2 0.000007341339 -0.000009303881 0.000017931768
3 -0.000002711647 0.000015246486 0.000008209651
4 0.000003615843 -0.000006935955 -0.000012134020
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64044356E-03 sigma(3 2)= 1.87326591E-04
sigma(2 2)= -1.09593177E-03 sigma(3 1)= 2.97278477E-04
sigma(3 3)= -1.06655254E-03 sigma(2 1)= -9.70126450E-06
-Cartesian components of stress tensor (GPa) [Pressure= 3.7295E+01 GPa]
- sigma(1 1)= -4.82635076E+01 sigma(3 2)= 5.51133766E+00
- sigma(2 2)= -3.22434203E+01 sigma(3 1)= 8.74623330E+00
- sigma(3 3)= -3.13790539E+01 sigma(2 1)= -2.85421008E-01
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 4, nkpt: 1, mband: 9, nsppol: 1, nspinor: 1, nspden: 1, mpw: 893, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 13, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 5.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0700000 0.0000000 0.0000000 G(1)= 0.1414427 0.0000849 -0.0042433
R(2)= 0.0000000 7.0000000 0.1400000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.2100000 0.0000000 7.0000000 G(3)= 0.0000000 -0.0028571 0.1428571
Unit cell volume ucvol= 3.4643000E+02 bohr^3
Angles (23,13,12)= 8.88547525E+01 8.82816420E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 30 30
ecut(hartree)= 22.500 => boxcut(ratio)= 2.00709
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t01o_DS5_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1785.000 1785.000
================================================================================
=== [ionmov=13] Isothermal/isenthalpic ensemble molecular dynamics
================================================================================
--- Iteration: (1/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1186312856543 -8.119E+00 3.642E-07 4.059E-04
ETOT 2 -8.1186314130853 -1.274E-07 2.032E-08 1.909E-05
ETOT 3 -8.1186314183044 -5.219E-09 1.861E-08 1.534E-06
ETOT 4 -8.1186314187592 -4.548E-10 5.268E-10 1.576E-08
ETOT 5 -8.1186314187640 -4.819E-12 8.785E-09 3.514E-09
ETOT 6 -8.1186314187656 -1.531E-12 3.399E-10 1.185E-11
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.531E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.65147966E-03 sigma(3 2)= 1.94941162E-04
sigma(2 2)= -1.14173332E-03 sigma(3 1)= 3.08187873E-04
sigma(3 3)= -1.11391211E-03 sigma(2 1)= -9.08433877E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0700000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.1400000, ]
- [ 0.2100000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.07000, 7.00140, 7.00315, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4643000E+02
convergence: {deltae: -1.531E-12, res2: 1.185E-11, residm: 3.399E-10, diffor: null, }
etotal : -8.11863142E+00
entropy : 0.00000000E+00
fermie : 3.13005889E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.65147966E-03, -9.08433877E-06, 3.08187873E-04, ]
- [ -9.08433877E-06, -1.14173332E-03, 1.94941162E-04, ]
- [ 3.08187873E-04, 1.94941162E-04, -1.11391211E-03, ]
pressure_GPa: 3.8317E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -1.1889E-18, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 0.0000E+00, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, -2.3009E-18, Al]
cartesian_forces: # hartree/bohr
- [ 1.31269637E-03, -2.45194323E-04, -6.13152381E-04, ]
- [ 1.15373655E-03, 5.75732543E-03, 1.70190766E-03, ]
- [ -8.53087067E-04, 4.45707882E-04, -9.89944503E-04, ]
- [ -1.61334585E-03, -5.95783899E-03, -9.88107799E-05, ]
force_length_stats: {min: 1.38072560E-03, max: 6.17320774E-03, mean: 3.78420783E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07190857
2 2.00000 1.07323618
3 2.00000 1.07601624
4 2.00000 1.06909099
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.04160000000000E-01 3.43000000000000E+00 3.54060000000000E+00
3.65435000000000E+00 0.00000000000000E+00 3.50700000000000E+00
3.56328000000000E+00 3.57000000000000E+00 7.14000000000000E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-1.18891690261465E-18 4.90000000000000E-01 4.96000000000000E-01
5.02000000000000E-01 0.00000000000000E+00 5.01000000000000E-01
5.04000000000000E-01 5.10000000000000E-01 -2.30093721853564E-18
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95784E-03 2.57469E-03 (free atoms)
1.31269636860645E-03 -2.45194322800321E-04 -6.13152380575473E-04
1.15373655121224E-03 5.75732542780748E-03 1.70190766315453E-03
-8.53087066600235E-04 4.45707882196005E-04 -9.89944502660035E-04
-1.61334585321846E-03 -5.95783898720317E-03 -9.88107799190192E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.28076332604760E-03 1.80220159288281E-03 4.01640042662096E-03
-8.15691741707056E-03 -4.05395450674940E-02 -1.21556383178363E-02
6.03132556086366E-03 -2.98136294499963E-03 7.10875980260630E-03
1.14063551822545E-02 4.17187064196108E-02 1.03047808860901E-03
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
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
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.07000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00000000000000E+00 1.40000000000000E-01
2.10000000000000E-01 0.00000000000000E+00 7.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46430000000000E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.07000000000000E+00 7.00139986002799E+00 7.00314929156876E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.65147965621197E-03 -9.08433877059093E-06 3.08187873301796E-04
-9.08433877059093E-06 -1.14173331716926E-03 1.94941161980194E-04
3.08187873301796E-04 1.94941161980194E-04 -1.11391210696650E-03
Total energy (etotal) [Ha]= -8.11863141876556E+00
--- Iteration: (2/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1187478857086 -8.119E+00 7.807E-11 1.723E-06
ETOT 2 -8.1187478860774 -3.688E-10 1.668E-11 9.687E-08
ETOT 3 -8.1187478860976 -2.022E-11 7.185E-12 7.061E-09
ETOT 4 -8.1187478860998 -2.204E-12 4.389E-12 1.092E-10
At SCF step 4, etot is converged :
for the second time, diff in etot= 2.204E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64978345E-03 sigma(3 2)= 1.94824412E-04
sigma(2 2)= -1.14014599E-03 sigma(3 1)= 3.08024653E-04
sigma(3 3)= -1.11229725E-03 sigma(2 1)= -9.11841125E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0706086, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0006026, 0.1400121, ]
- [ 0.2100181, 0.0000000, 7.0006026, ]
lattice_lengths: [ 7.07061, 7.00200, 7.00375, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4651947E+02
convergence: {deltae: -2.204E-12, res2: 1.092E-10, residm: 4.389E-12, diffor: null, }
etotal : -8.11874789E+00
entropy : 0.00000000E+00
fermie : 3.12904352E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64978345E-03, -9.11841125E-06, 3.08024653E-04, ]
- [ -9.11841125E-06, -1.14014599E-03, 1.94824412E-04, ]
- [ 3.08024653E-04, 1.94824412E-04, -1.11229725E-03, ]
pressure_GPa: 3.8269E+01
xred :
- [ 5.6332E-07, 1.9464E-06, 2.0274E-06, Al]
- [ 5.8064E-07, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 6.4708E-07, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 3.4112E-07, Al]
cartesian_forces: # hartree/bohr
- [ 1.31115855E-03, -2.46893120E-04, -6.14125468E-04, ]
- [ 1.15203616E-03, 5.75344355E-03, 1.70069590E-03, ]
- [ -8.51569793E-04, 4.44688624E-04, -9.87374420E-04, ]
- [ -1.61162492E-03, -5.95123905E-03, -9.91960152E-05, ]
force_length_stats: {min: 1.37761654E-03, max: 6.16639449E-03, mean: 3.78047819E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.07155525
2 2.00000 1.07291636
3 2.00000 1.07566349
4 2.00000 1.06876469
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.40882606433253E-06 1.36260088620572E-05 1.44658375216318E-05
1.04173038379951E-01 3.43028534196707E+00 3.54090347045722E+00
3.65465445840803E+00 4.52993693409065E-06 3.50728653068333E+00
3.56358838845172E+00 3.57029909495860E+00 7.14083699722127E-02
Reduced coordinates (xred)
5.63321597720776E-07 1.94640513888508E-06 2.02744223173636E-06
5.80639042031604E-07 4.89998581759239E-01 4.95999839664320E-01
5.01998633578421E-01 6.47078144201953E-07 5.00997791769522E-01
5.04000222460940E-01 5.09998824757478E-01 3.41123925963825E-07
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95124E-03 2.57231E-03 (free atoms)
1.31115855451294E-03 -2.46893120033246E-04 -6.14125467932053E-04
1.15203616028312E-03 5.75344354679109E-03 1.70069590307699E-03
-8.51569793308317E-04 4.44688623962770E-04 -9.87374419970762E-04
-1.61162492148774E-03 -5.95123905072061E-03 -9.91960151741717E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.27068897615278E-03 1.81438558312994E-03 4.02388134386186E-03
-8.14559680406728E-03 -4.05156897345807E-02 -1.21478445686894E-02
6.02111672007568E-03 -2.97484401544257E-03 7.09106097567364E-03
1.13951690601444E-02 4.16761481668933E-02 1.03290224915392E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.07353E-04 1.79420E-04 (free atoms)
8.81720589470058E-05 2.72508572636271E-04 2.89304609935403E-04
8.14318690471776E-05 -1.98565178942990E-04 -2.64200713888347E-05
-2.02494860970907E-04 9.05946127734530E-05 -3.07353173240290E-04
3.28909329767233E-05 -1.64538006466734E-04 4.44686346937214E-05
Kinetic energy of ions (ekin) [Ha]= 9.49993608295433E-03
Scale of Primitive Cell (acell) [bohr]
7.00060259287147E+00 7.00060259287147E+00 7.00060259287147E+00
Real space primitive translations (rprimd) [bohr]
7.07060861880018E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00060259287147E+00 1.40012051857429E-01
2.10018077786144E-01 0.00000000000000E+00 7.00060259287147E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46519474665584E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.07060861880018E+00 7.00200257340599E+00 7.00375215554603E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64978344913406E-03 -9.11841124542309E-06 3.08024653121451E-04
-9.11841124542309E-06 -1.14014598944990E-03 1.94824412313611E-04
3.08024653121451E-04 1.94824412313611E-04 -1.11229725404324E-03
Total energy (etotal) [Ha]= -8.11874788609981E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.16467E-04
Relative =-1.43456E-05
--- Iteration: (3/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1190963391807 -8.119E+00 7.247E-10 1.358E-05
ETOT 2 -8.1190963419905 -2.810E-09 9.791E-12 7.364E-07
ETOT 3 -8.1190963421427 -1.522E-10 1.907E-12 2.975E-08
ETOT 4 -8.1190963421518 -9.061E-12 9.824E-13 3.208E-10
ETOT 5 -8.1190963421517 8.349E-14 1.260E-13 2.843E-11
At SCF step 5, etot is converged :
for the second time, diff in etot= 8.349E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64470382E-03 sigma(3 2)= 1.94479110E-04
sigma(2 2)= -1.13539046E-03 sigma(3 1)= 3.07533382E-04
sigma(3 3)= -1.10745810E-03 sigma(2 1)= -9.22058367E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0724336, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0024095, 0.1400482, ]
- [ 0.2100723, 0.0000000, 7.0024095, ]
lattice_lengths: [ 7.07243, 7.00381, 7.00556, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4678786E+02
convergence: {deltae: 8.349E-14, res2: 2.843E-11, residm: 1.260E-13, diffor: null, }
etotal : -8.11909634E+00
entropy : 0.00000000E+00
fermie : 3.12600018E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64470382E-03, -9.22058367E-06, 3.07533382E-04, ]
- [ -9.22058367E-06, -1.13539046E-03, 1.94479110E-04, ]
- [ 3.07533382E-04, 1.94479110E-04, -1.10745810E-03, ]
pressure_GPa: 3.8125E+01
xred :
- [ 1.1264E-06, 3.8921E-06, 4.0541E-06, Al]
- [ 1.1611E-06, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 1.2939E-06, 5.0100E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 6.8212E-07, Al]
cartesian_forces: # hartree/bohr
- [ 1.30717681E-03, -2.48814504E-04, -6.14169898E-04, ]
- [ 1.14801606E-03, 5.73919929E-03, 1.69602093E-03, ]
- [ -8.48434960E-04, 4.43685965E-04, -9.83113418E-04, ]
- [ -1.60675791E-03, -5.93407076E-03, -9.87376125E-05, ]
force_length_stats: {min: 1.37230139E-03, max: 6.14854583E-03, mean: 3.77001622E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06961617
2 2.00000 1.07278638
3 2.00000 1.07460287
4 2.00000 1.06864490
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.81828798678952E-06 2.72537643914708E-05 2.89335114720928E-05
1.04203997520225E-01 3.43116079626948E+00 3.54181608229900E+00
3.65558762701897E+00 9.06048131968775E-06 3.50817642009903E+00
3.56450982047635E+00 3.57121238813537E+00 7.14290242181142E-02
Reduced coordinates (xred)
1.12643474071344E-06 3.89205521281251E-06 4.05409540669310E-06
1.16106131050223E-06 4.89997164109111E-01 4.95999679402202E-01
5.01997267679751E-01 1.29390909249649E-06 5.00995584386413E-01
5.04000444824198E-01 5.09997649926584E-01 6.82115978458532E-07
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.93407E-03 2.56529E-03 (free atoms)
1.30717680910423E-03 -2.48814504140375E-04 -6.14169898452970E-04
1.14801606163349E-03 5.73919929468523E-03 1.69602092846729E-03
-8.48434959910145E-04 4.43685964966460E-04 -9.83113417539051E-04
-1.60675791082758E-03 -5.93407075551131E-03 -9.87376124752643E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.24492117753209E-03 1.82831442980884E-03 4.02606751157771E-03
-8.11926736033163E-03 -4.04257483169407E-02 -1.21173994166470E-02
6.00049991248463E-03 -2.96918756083455E-03 7.06239540389412E-03
1.13636886253791E-02 4.15666214479664E-02 1.02893650117520E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.07288E-04 1.79382E-04 (free atoms)
8.81544367616808E-05 2.72449737580253E-04 2.89241790388942E-04
8.14155342510524E-05 -1.98516641031752E-04 -2.64126623519251E-05
-2.02452194090672E-04 9.05755888643412E-05 -3.07288102061716E-04
3.28822230779393E-05 -1.64508685412842E-04 4.44589740246987E-05
Kinetic energy of ions (ekin) [Ha]= 9.49586266636201E-03
Scale of Primitive Cell (acell) [bohr]
7.00240949865056E+00 7.00240949865056E+00 7.00240949865056E+00
Real space primitive translations (rprimd) [bohr]
7.07243359363707E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00240949865056E+00 1.40048189973011E-01
2.10072284959517E-01 0.00000000000000E+00 7.00240949865056E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.46787861417330E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.07243359363707E+00 7.00380984053010E+00 7.00555987424986E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.64470382171227E-03 -9.22058367327338E-06 3.07533382306753E-04
-9.22058367327338E-06 -1.13539045851144E-03 1.94479109960892E-04
3.07533382306753E-04 1.94479109960892E-04 -1.10745810386938E-03
Total energy (etotal) [Ha]= -8.11909634215169E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.48456E-04
Relative =-4.29190E-05
--- Iteration: (4/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1196740187407 -8.120E+00 1.083E-09 3.711E-05
ETOT 2 -8.1196740264132 -7.672E-09 7.440E-12 2.005E-06
ETOT 3 -8.1196740268297 -4.165E-10 5.368E-12 6.932E-08
ETOT 4 -8.1196740268502 -2.054E-11 1.699E-12 3.486E-10
ETOT 5 -8.1196740268502 2.487E-14 2.934E-13 6.069E-11
At SCF step 5, etot is converged :
for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.63629341E-03 sigma(3 2)= 1.93908063E-04
sigma(2 2)= -1.12755545E-03 sigma(3 1)= 3.06711573E-04
sigma(3 3)= -1.09941663E-03 sigma(2 1)= -9.43125035E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0754723, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0054181, 0.1401084, ]
- [ 0.2101625, 0.0000000, 7.0054181, ]
lattice_lengths: [ 7.07547, 7.00682, 7.00857, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4723505E+02
convergence: {deltae: 2.487E-14, res2: 6.069E-11, residm: 2.934E-13, diffor: null, }
etotal : -8.11967403E+00
entropy : 0.00000000E+00
fermie : 3.12093657E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.63629341E-03, -9.43125035E-06, 3.06711573E-04, ]
- [ -9.43125035E-06, -1.12755545E-03, 1.93908063E-04, ]
- [ 3.06711573E-04, 1.93908063E-04, -1.09941663E-03, ]
pressure_GPa: 3.7887E+01
xred :
- [ 1.6891E-06, 5.8362E-06, 6.0792E-06, Al]
- [ 1.7410E-06, 4.9000E-01, 4.9600E-01, Al]
- [ 5.0200E-01, 1.9402E-06, 5.0099E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 1.0228E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.30078126E-03, -2.50965856E-04, -6.13290299E-04, ]
- [ 1.14171809E-03, 5.71467230E-03, 1.68791087E-03, ]
- [ -8.43713066E-04, 4.42682447E-04, -9.77178892E-04, ]
- [ -1.59878629E-03, -5.90638890E-03, -9.74416825E-05, ]
force_length_stats: {min: 1.36480697E-03, max: 6.11972567E-03, mean: 3.75287585E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06839060
2 2.00000 1.07199105
3 2.00000 1.07319572
4 2.00000 1.06740926
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.32289511263437E-05 4.08850144121805E-05 4.34048775013933E-05
1.04252838958182E-01 3.43262507786047E+00 3.54333651018813E+00
3.65714813679249E+00 1.35922142002699E-05 3.50966835368407E+00
3.56604296262892E+00 3.57273854230446E+00 7.14619362995317E-02
Reduced coordinates (xred)
1.68912198928249E-06 5.83619904533497E-06 6.07917709137086E-06
1.74104268514293E-06 4.89995747596795E-01 4.95999519275476E-01
5.01995902831354E-01 1.94024311058994E-06 5.00993378702922E-01
5.04000667003972E-01 5.09996475961048E-01 1.02284451018552E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.90639E-03 2.55367E-03 (free atoms)
1.30078125961278E-03 -2.50965855856503E-04 -6.13290299474062E-04
1.14171809415665E-03 5.71467230457898E-03 1.68791087355975E-03
-8.43713066198262E-04 4.42682446863162E-04 -9.77178891550355E-04
-1.59878628757118E-03 -5.90638889558564E-03 -9.74416825353356E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.20364174261019E-03 1.84404784770284E-03 4.02297946558625E-03
-8.07819472491595E-03 -4.02701592107797E-02 -1.20644677583906E-02
5.96966841078223E-03 -2.96426469082850E-03 7.02286357474640E-03
1.13121680567439E-02 4.13903760539054E-02 1.01862471805799E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.07157E-04 1.79305E-04 (free atoms)
8.81178936760365E-05 2.72332434374073E-04 2.89116900680518E-04
8.13817246584201E-05 -1.98425514116284E-04 -2.63995890171937E-05
-2.02366079196293E-04 9.05371266427842E-05 -3.07157084414972E-04
3.28664608618362E-05 -1.64444046900574E-04 4.44397727516479E-05
Kinetic energy of ions (ekin) [Ha]= 9.48771576530108E-03
Scale of Primitive Cell (acell) [bohr]
7.00541809739354E+00 7.00541809739354E+00 7.00541809739354E+00
Real space primitive translations (rprimd) [bohr]
7.07547227836748E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00541809739354E+00 1.40108361947871E-01
2.10162542921806E-01 0.00000000000000E+00 7.00541809739354E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.47235047716743E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.07547227836748E+00 7.00681904093268E+00 7.00856982655779E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.63629341258023E-03 -9.43125034931737E-06 3.06711572575691E-04
-9.43125034931737E-06 -1.12755545414866E-03 1.93908062840349E-04
3.06711572575691E-04 1.93908062840349E-04 -1.09941663119040E-03
Total energy (etotal) [Ha]= -8.11967402685022E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.77685E-04
Relative =-7.11488E-05
--- Iteration: (5/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1204763758249 -8.120E+00 3.798E-09 7.203E-05
ETOT 2 -8.1204763907355 -1.491E-08 1.280E-11 3.893E-06
ETOT 3 -8.1204763915464 -8.109E-10 7.872E-12 1.297E-07
ETOT 4 -8.1204763915846 -3.816E-11 2.404E-12 5.466E-10
ETOT 5 -8.1204763915847 -1.812E-13 6.485E-13 1.050E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.812E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62464125E-03 sigma(3 2)= 1.93101023E-04
sigma(2 2)= -1.11666894E-03 sigma(3 1)= 3.05502331E-04
sigma(3 3)= -1.08824705E-03 sigma(2 1)= -9.74065097E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0797203, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0096240, 0.1401925, ]
- [ 0.2102887, 0.0000000, 7.0096240, ]
lattice_lengths: [ 7.07972, 7.01103, 7.01278, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4786085E+02
convergence: {deltae: -1.812E-13, res2: 1.050E-10, residm: 6.485E-13, diffor: null, }
etotal : -8.12047639E+00
entropy : 0.00000000E+00
fermie : 3.11386558E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62464125E-03, -9.74065097E-06, 3.05502331E-04, ]
- [ -9.74065097E-06, -1.11666894E-03, 1.93101023E-04, ]
- [ 3.05502331E-04, 1.93101023E-04, -1.08824705E-03, ]
pressure_GPa: 3.7556E+01
xred :
- [ 2.2512E-06, 7.7781E-06, 8.1019E-06, Al]
- [ 2.3204E-06, 4.8999E-01, 4.9600E-01, Al]
- [ 5.0199E-01, 2.5858E-06, 5.0099E-01, Al]
- [ 5.0400E-01, 5.1000E-01, 1.3632E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.29199780E-03, -2.53331654E-04, -6.11493721E-04, ]
- [ 1.13317672E-03, 5.67994743E-03, 1.67640044E-03, ]
- [ -8.37420131E-04, 4.41693379E-04, -9.69590972E-04, ]
- [ -1.58775439E-03, -5.86830915E-03, -9.53157436E-05, ]
force_length_stats: {min: 1.35516500E-03, max: 6.08005768E-03, mean: 3.72912717E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06828925
2 2.00000 1.07096175
3 2.00000 1.07218042
4 2.00000 1.06731377
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.76413744531738E-05 5.45214873519260E-05 5.78817707257459E-05
1.04319498631181E-01 3.43467605889054E+00 3.54546255879616E+00
3.65933372075932E+00 1.81257101771828E-05 3.51176015516062E+00
3.56818560589649E+00 3.57487534303518E+00 7.15070622308302E-02
Reduced coordinates (xred)
2.25116721732526E-06 7.77809009011625E-06 8.10190968598534E-06
2.32036040386783E-06 4.89994332765984E-01 4.95999359345559E-01
5.01994539557361E-01 2.58583200042661E-06 5.00991175566066E-01
5.04000888915018E-01 5.09995303311926E-01 1.36317868972049E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.86831E-03 2.53750E-03 (free atoms)
1.29199780351341E-03 -2.53331654048091E-04 -6.11493721084491E-04
1.13317671909517E-03 5.67994742550227E-03 1.67640043696963E-03
-8.37420131151416E-04 4.41693379201958E-04 -9.69590972292040E-04
-1.58775439145717E-03 -5.86830915065614E-03 -9.53157435930964E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.14698306367126E-03 1.86148647648370E-03 4.01464852695405E-03
-8.02257420989685E-03 -4.00493148079352E-02 -1.19892311024053E-02
5.92870029344430E-03 -2.96017516924873E-03 6.97256820590724E-03
1.12408569801238E-02 4.11480035007002E-02 1.00201436954401E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.06960E-04 1.79189E-04 (free atoms)
8.80625226540163E-05 2.72156959588851E-04 2.88930256996687E-04
8.13305260960424E-05 -1.98292027354242E-04 -2.63808843873769E-05
-2.02236734758506E-04 9.04793245594464E-05 -3.06960452795724E-04
3.28436860084477E-05 -1.64344256794056E-04 4.44110801864140E-05
Kinetic energy of ions (ekin) [Ha]= 9.47552125642244E-03
Scale of Primitive Cell (acell) [bohr]
7.00962404912324E+00 7.00962404912324E+00 7.00962404912324E+00
Real space primitive translations (rprimd) [bohr]
7.07972028961448E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.00962404912324E+00 1.40192480982465E-01
2.10288721473697E-01 0.00000000000000E+00 7.00962404912324E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.47860847993083E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.07972028961448E+00 7.01102583376862E+00 7.01277767054011E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.62464125194017E-03 -9.74065097224143E-06 3.05502330543813E-04
-9.74065097224143E-06 -1.11666893828276E-03 1.93101023048830E-04
3.05502330543813E-04 1.93101023048830E-04 -1.08824704742284E-03
Total energy (etotal) [Ha]= -8.12047639158474E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.02365E-04
Relative =-9.88125E-05
--- Iteration: (6/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1214971300175 -8.121E+00 4.023E-09 1.179E-04
ETOT 2 -8.1214971544695 -2.445E-08 2.413E-11 6.376E-06
ETOT 3 -8.1214971558014 -1.332E-09 1.483E-11 2.087E-07
ETOT 4 -8.1214971558628 -6.138E-11 4.788E-12 7.874E-10
ETOT 5 -8.1214971558630 -2.451E-13 1.347E-12 1.573E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 2.451E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.60979426E-03 sigma(3 2)= 1.92057847E-04
sigma(2 2)= -1.10277365E-03 sigma(3 1)= 3.03885798E-04
sigma(3 3)= -1.07401330E-03 sigma(2 1)= -1.01172651E-05
--- !ResultsGS
iteration_state: {dtset: 6, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0851715, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0150213, 0.1403004, ]
- [ 0.2104506, 0.0000000, 7.0150213, ]
lattice_lengths: [ 7.08517, 7.01642, 7.01818, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4866500E+02
convergence: {deltae: -2.451E-13, res2: 1.573E-10, residm: 1.347E-12, diffor: null, }
etotal : -8.12149716E+00
entropy : 0.00000000E+00
fermie : 3.10480507E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.60979426E-03, -1.01172651E-05, 3.03885798E-04, ]
- [ -1.01172651E-05, -1.10277365E-03, 1.92057847E-04, ]
- [ 3.03885798E-04, 1.92057847E-04, -1.07401330E-03, ]
pressure_GPa: 3.7135E+01
xred :
- [ 2.8124E-06, 9.7170E-06, 1.0122E-05, Al]
- [ 2.8988E-06, 4.8999E-01, 4.9600E-01, Al]
- [ 5.0199E-01, 3.2304E-06, 5.0099E-01, Al]
- [ 5.0400E-01, 5.0999E-01, 1.7030E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.28086826E-03, -2.55902779E-04, -6.08796841E-04, ]
- [ 1.12244644E-03, 5.63515722E-03, 1.66153983E-03, ]
- [ -8.29585182E-04, 4.40725014E-04, -9.60371587E-04, ]
- [ -1.57372952E-03, -5.81997946E-03, -9.23713999E-05, ]
force_length_stats: {min: 1.34341494E-03, max: 6.02970298E-03, mean: 3.69886988E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06557992
2 2.00000 1.06882177
3 2.00000 1.06812702
4 2.00000 1.06551305
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.20561075607831E-05 6.81648830051665E-05 7.23659959200197E-05
1.04403887188994E-01 3.43731077909276E+00 3.54819117351764E+00
3.66214122508549E+00 2.26615343392322E-05 3.51444879715806E+00
3.57093467647885E+00 3.57761970949979E+00 7.15643406934498E-02
Reduced coordinates (xred)
2.81235627589108E-06 9.71698872237431E-06 1.01215228110560E-05
2.89879374671762E-06 4.89992920155213E-01 4.95999199673262E-01
5.01993178377058E-01 3.23042986209376E-06 5.00988975815024E-01
5.04001110472920E-01 5.09994132426203E-01 1.70298890302426E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.81998E-03 2.51685E-03 (free atoms)
1.28086826401035E-03 -2.55902778954398E-04 -6.08796841276423E-04
1.12244643784052E-03 5.63515722448133E-03 1.66153982849660E-03
-8.29585181614242E-04 4.40725013637868E-04 -9.60371587271615E-04
-1.57372952023662E-03 -5.81997945916480E-03 -9.23713999485592E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.07517135548982E-03 1.88057790529666E-03 4.00116327285224E-03
-7.95272554327224E-03 -3.97638627894214E-02 -1.18919568832338E-02
5.87775330895666E-03 -2.95695482162687E-03 6.91161388698947E-03
1.11501435898054E-02 4.08402397057515E-02 9.79179723392052E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.06699E-04 1.79036E-04 (free atoms)
8.79884649949394E-05 2.71923759062175E-04 2.88682333975711E-04
8.12620690435844E-05 -1.98116518529795E-04 -2.63565958886813E-05
-2.02064490193160E-04 9.04023306885086E-05 -3.06698708076110E-04
3.28139561546364E-05 -1.64209571220889E-04 4.43729699890796E-05
Kinetic energy of ions (ekin) [Ha]= 9.45931795481728E-03
Scale of Primitive Cell (acell) [bohr]
7.01502131500989E+00 7.01502131500989E+00 7.01502131500989E+00
Real space primitive translations (rprimd) [bohr]
7.08517152815999E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.01502131500989E+00 1.40300426300198E-01
2.10450639450297E-01 0.00000000000000E+00 7.01502131500989E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.48665003885198E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.08517152815999E+00 7.01642417900052E+00 7.01817736465018E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.60979426454922E-03 -1.01172651499712E-05 3.03885797649473E-04
-1.01172651499712E-05 -1.10277365000862E-03 1.92057846772726E-04
3.03885797649473E-04 1.92057846772726E-04 -1.07401330174027E-03
Total energy (etotal) [Ha]= -8.12149715586300E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02076E-03
Relative =-1.25695E-04
--- Iteration: (7/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1227282845465 -8.123E+00 1.124E-08 1.740E-04
ETOT 2 -8.1227283207420 -3.620E-08 3.089E-11 9.426E-06
ETOT 3 -8.1227283227176 -1.976E-09 1.709E-11 3.046E-07
ETOT 4 -8.1227283228071 -8.952E-11 5.016E-12 1.055E-09
ETOT 5 -8.1227283228075 -3.713E-13 1.157E-12 2.149E-10
At SCF step 5, etot is converged :
for the second time, diff in etot= 3.713E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.59177978E-03 sigma(3 2)= 1.90782203E-04
sigma(2 2)= -1.08594449E-03 sigma(3 1)= 3.01858227E-04
sigma(3 3)= -1.05680390E-03 sigma(2 1)= -1.05184878E-05
--- !ResultsGS
iteration_state: {dtset: 6, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0918182, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0216022, 0.1404320, ]
- [ 0.2106481, 0.0000000, 7.0216022, ]
lattice_lengths: [ 7.09182, 7.02301, 7.02476, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4964718E+02
convergence: {deltae: -3.713E-13, res2: 2.149E-10, residm: 1.157E-12, diffor: null, }
etotal : -8.12272832E+00
entropy : 0.00000000E+00
fermie : 3.09377789E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.59177978E-03, -1.05184878E-05, 3.01858227E-04, ]
- [ -1.05184878E-05, -1.08594449E-03, 1.90782203E-04, ]
- [ 3.01858227E-04, 1.90782203E-04, -1.05680390E-03, ]
pressure_GPa: 3.6625E+01
xred :
- [ 3.3725E-06, 1.1652E-05, 1.2137E-05, Al]
- [ 3.4761E-06, 4.8999E-01, 4.9600E-01, Al]
- [ 5.0199E-01, 3.8738E-06, 5.0099E-01, Al]
- [ 5.0400E-01, 5.0999E-01, 2.0421E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.26744739E-03, -2.58668014E-04, -6.05223601E-04, ]
- [ 1.10959351E-03, 5.58047342E-03, 1.64339720E-03, ]
- [ -8.20247104E-04, 4.39782121E-04, -9.49546292E-04, ]
- [ -1.55679380E-03, -5.76158752E-03, -8.86273106E-05, ]
force_length_stats: {min: 1.32960588E-03, max: 5.96886526E-03, mean: 3.66223158E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.06120294
2 2.00000 1.06645123
3 2.00000 1.06428981
4 2.00000 1.06493813
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.64736876606157E-05 8.18168632393456E-05 8.68593176499239E-05
1.04505889928002E-01 3.44052544371413E+00 3.55151843832859E+00
3.66556660686814E+00 2.72002391730568E-05 3.51773039910141E+00
3.57428623363137E+00 3.58096769231899E+00 7.16336929911846E-02
Reduced coordinates (xred)
3.37247764395554E-06 1.16521644853960E-05 1.21372556471432E-05
3.47612470669451E-06 4.89991510296229E-01 4.95999040318610E-01
5.01991819803313E-01 3.87379384075619E-06 5.00986780278596E-01
5.04001331594337E-01 5.09992963745445E-01 2.04214714706862E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.76159E-03 2.49179E-03 (free atoms)
1.26744738672624E-03 -2.58668014196908E-04 -6.05223600663090E-04
1.10959351346486E-03 5.58047341707066E-03 1.64339720316441E-03
-8.20247104212746E-04 4.39782120520122E-04 -9.49546291899305E-04
-1.55679379597835E-03 -5.76158752339388E-03 -8.86273106020129E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.98850641261921E-03 1.90125667218319E-03 3.98265399855570E-03
-7.86903544528255E-03 -3.94146497876229E-02 -1.17730150662936E-02
5.81704332137383E-03 -2.95462835860056E-03 6.84011975269332E-03
1.10404985365279E-02 4.04680214740402E-02 9.50241315044594E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.06373E-04 1.78845E-04 (free atoms)
8.78959095885680E-05 2.71633425571265E-04 2.88373762220632E-04
8.11765279464727E-05 -1.97899432305420E-04 -2.63267851269759E-05
-2.01849784128455E-04 9.03063419643588E-05 -3.06372516876924E-04
3.27773465934140E-05 -1.64040335230203E-04 4.43255397832683E-05
Kinetic energy of ions (ekin) [Ha]= 9.43915735261531E-03
Scale of Primitive Cell (acell) [bohr]
7.02160215313553E+00 7.02160215313553E+00 7.02160215313553E+00
Real space primitive translations (rprimd) [bohr]
7.09181817466688E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.02160215313553E+00 1.40432043062711E-01
2.10648064594066E-01 0.00000000000000E+00 7.02160215313553E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.49647179568105E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.09181817466688E+00 7.02300633316219E+00 7.02476116348696E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.59177977786021E-03 -1.05184878103225E-05 3.01858227357681E-04
-1.05184878103225E-05 -1.08594448657074E-03 1.90782203185047E-04
3.01858227357681E-04 1.90782203185047E-04 -1.05680390426829E-03
Total energy (etotal) [Ha]= -8.12272832280747E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.23117E-03
Relative =-1.51582E-04
--- Iteration: (8/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1241603031336 -8.124E+00 1.063E-08 2.398E-04
ETOT 2 -8.1241603531483 -5.001E-08 5.701E-11 1.300E-05
ETOT 3 -8.1241603558843 -2.736E-09 2.479E-11 4.157E-07
ETOT 4 -8.1241603560066 -1.223E-10 7.657E-12 1.335E-09
ETOT 5 -8.1241603560071 -5.489E-13 2.177E-12 2.738E-10
ETOT 6 -8.1241603560070 9.948E-14 1.624E-12 7.604E-13
At SCF step 6, etot is converged :
for the second time, diff in etot= 9.948E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.57072960E-03 sigma(3 2)= 1.89253653E-04
sigma(2 2)= -1.06647880E-03 sigma(3 1)= 2.99319274E-04
sigma(3 3)= -1.03698141E-03 sigma(2 1)= -1.09089233E-05
--- !ResultsGS
iteration_state: {dtset: 6, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0996507, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0293571, 0.1405871, ]
- [ 0.2108807, 0.0000000, 7.0293571, ]
lattice_lengths: [ 7.09965, 7.03076, 7.03252, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.5080696E+02
convergence: {deltae: 9.948E-14, res2: 7.604E-13, residm: 1.624E-12, diffor: null, }
etotal : -8.12416036E+00
entropy : 0.00000000E+00
fermie : 3.08081164E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.57072960E-03, -1.09089233E-05, 2.99319274E-04, ]
- [ -1.09089233E-05, -1.06647880E-03, 1.89253653E-04, ]
- [ 2.99319274E-04, 1.89253653E-04, -1.03698141E-03, ]
pressure_GPa: 3.6033E+01
xred :
- [ 3.9313E-06, 1.3583E-05, 1.4148E-05, Al]
- [ 4.0521E-06, 4.8999E-01, 4.9600E-01, Al]
- [ 5.0199E-01, 4.5157E-06, 5.0098E-01, Al]
- [ 5.0400E-01, 5.0999E-01, 2.3805E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.25181232E-03, -2.61615825E-04, -6.00806850E-04, ]
- [ 1.09469933E-03, 5.51611262E-03, 1.62206726E-03, ]
- [ -8.09465707E-04, 4.38863466E-04, -9.37146173E-04, ]
- [ -1.53704594E-03, -5.69336026E-03, -8.41142333E-05, ]
force_length_stats: {min: 1.31380319E-03, max: 5.89779081E-03, mean: 3.61937390E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.05896364
2 2.00000 1.06330846
3 2.00000 1.05924399
4 2.00000 1.06329540
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.08946365713717E-05 9.54790426831020E-05 1.01363450384564E-04
1.04625366691280E-01 3.44431542032363E+00 3.55543957248558E+00
3.66960493073437E+00 3.17423614673571E-05 3.52160022395132E+00
3.57823546634080E+00 3.58491447023817E+00 7.17150229820769E-02
Reduced coordinates (xred)
3.93132306522356E-06 1.35828982881763E-05 1.41483592235772E-05
4.05213864610536E-06 4.89990103712391E-01 4.95998881340658E-01
5.01990464341030E-01 4.51568485734245E-06 5.00984589772703E-01
5.04001552197260E-01 5.09991797704463E-01 2.38052741481738E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.69336E-03 2.46244E-03 (free atoms)
1.25181232303654E-03 -2.61615824927708E-04 -6.00806850102313E-04
1.09469932587854E-03 5.51611261853900E-03 1.62206725689124E-03
-8.09465706881386E-04 4.38863466126871E-04 -9.37146173488196E-04
-1.53704594203370E-03 -5.69336025973816E-03 -8.41142333007286E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.88743021434136E-03 1.92345677765211E-03 3.95930282901105E-03
-7.77198281674696E-03 -3.90027672656985E-02 -1.16329409830704E-02
5.74692375879481E-03 -2.95317732440973E-03 6.75823582526770E-03
1.09124892722935E-02 4.00324878124561E-02 9.15402328791629E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.05983E-04 1.78617E-04 (free atoms)
8.77850921910325E-05 2.71286696533616E-04 2.88005325850382E-04
8.10741205496761E-05 -1.97641318484899E-04 -2.62915276421227E-05
-2.01593162712731E-04 9.01916034135088E-05 -3.05982708983095E-04
3.27339499720225E-05 -1.63836981462227E-04 4.42689107748355E-05
Kinetic energy of ions (ekin) [Ha]= 9.41510332880324E-03
Scale of Primitive Cell (acell) [bohr]
7.02935711196595E+00 7.02935711196595E+00 7.02935711196595E+00
Real space primitive translations (rprimd) [bohr]
7.09965068308561E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.02935711196595E+00 1.40587142239319E-01
2.10880713358978E-01 0.00000000000000E+00 7.02935711196595E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.50806955594617E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.09965068308561E+00 7.03076284282931E+00 7.03251961126402E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.57072959912296E-03 -1.09089233478598E-05 2.99319274481007E-04
-1.09089233478598E-05 -1.06647879644257E-03 1.89253653330485E-04
2.99319274481007E-04 1.89253653330485E-04 -1.03698141147223E-03
Total energy (etotal) [Ha]= -8.12416035600705E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.43203E-03
Relative =-1.76284E-04
--- Iteration: (9/9) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 13, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.1257823605802 -8.126E+00 6.341E-09 3.141E-04
ETOT 2 -8.1257824263433 -6.576E-08 9.216E-11 1.707E-05
ETOT 3 -8.1257824299494 -3.606E-09 5.091E-11 5.434E-07
ETOT 4 -8.1257824301100 -1.606E-10 1.737E-11 1.902E-09
ETOT 5 -8.1257824301106 -6.342E-13 4.189E-12 3.693E-10
ETOT 6 -8.1257824301108 -2.309E-13 3.654E-12 9.124E-13
At SCF step 6, etot is converged :
for the second time, diff in etot= 2.309E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.54664780E-03 sigma(3 2)= 1.87471255E-04
sigma(2 2)= -1.04449287E-03 sigma(3 1)= 2.96368294E-04
sigma(3 3)= -1.01466978E-03 sigma(2 1)= -1.12089156E-05
--- !ResultsGS
iteration_state: {dtset: 6, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.1086579, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0382752, 0.1407655, ]
- [ 0.2111483, 0.0000000, 7.0382752, ]
lattice_lengths: [ 7.10866, 7.03968, 7.04144, ]
lattice_angles: [ 88.855, 88.282, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.5214385E+02
convergence: {deltae: -2.309E-13, res2: 9.124E-13, residm: 3.654E-12, diffor: null, }
etotal : -8.12578243E+00
entropy : 0.00000000E+00
fermie : 3.06593773E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.54664780E-03, -1.12089156E-05, 2.96368294E-04, ]
- [ -1.12089156E-05, -1.04449287E-03, 1.87471255E-04, ]
- [ 2.96368294E-04, 1.87471255E-04, -1.01466978E-03, ]
pressure_GPa: 3.5362E+01
xred :
- [ 4.4887E-06, 1.5508E-05, 1.6154E-05, Al]
- [ 4.6266E-06, 4.8999E-01, 4.9600E-01, Al]
- [ 5.0199E-01, 5.1559E-06, 5.0098E-01, Al]
- [ 5.0400E-01, 5.0999E-01, 2.7180E-06, Al]
cartesian_forces: # hartree/bohr
- [ 1.23404513E-03, -2.64719333E-04, -5.95567594E-04, ]
- [ 1.07783492E-03, 5.44235410E-03, 1.59765804E-03, ]
- [ -7.97302012E-04, 4.37962681E-04, -9.23229637E-04, ]
- [ -1.51457804E-03, -5.61559745E-03, -7.88608099E-05, ]
force_length_stats: {min: 1.29609211E-03, max: 5.81679468E-03, mean: 3.57049514E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.05690591
2 2.00000 1.05798804
3 2.00000 1.05575277
4 2.00000 1.05945795
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.53194584532908E-05 1.09152981713546E-04 1.15880051049304E-04
1.04762154333547E-01 3.44867532005723E+00 3.55994901438588E+00
3.67425045540022E+00 3.62884199811125E-05 3.52605276127564E+00
3.58277677772110E+00 3.58945443468753E+00 7.18082187683876E-02
Reduced coordinates (xred)
4.48868815235832E-06 1.55084844896812E-05 1.61540985889957E-05
4.62662491927313E-06 4.89988700917154E-01 4.95998722797325E-01
5.01989112485684E-01 5.15586830150955E-06 5.00982405098026E-01
5.04001772201245E-01 5.09990634730054E-01 2.71800606027157E-06
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.61560E-03 2.42892E-03 (free atoms)
1.23404513053891E-03 -2.64719332903147E-04 -5.95567594447633E-04
1.07783491920026E-03 5.44235410209042E-03 1.59765804090027E-03
-7.97302011608037E-04 4.37962681326447E-04 -9.23229636536232E-04
-1.51457803813114E-03 -5.61559745051372E-03 -7.88608099164012E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.77240472552931E-03 1.94700288726524E-03 3.93120215063347E-03
-7.66195976512122E-03 -3.85296810246128E-02 -1.14723399245127E-02
5.66774728185991E-03 -2.95254299179412E-03 6.66629318034443E-03
1.07666172087906E-02 3.95352211291417E-02 8.74844593534824E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.05530E-04 1.78353E-04 (free atoms)
8.76562931808386E-05 2.70884447004532E-04 2.87577955054789E-04
8.09551058222045E-05 -1.97342826849796E-04 -2.62509122008899E-05
-2.01295274428699E-04 9.00584058233142E-05 -3.05530269452436E-04
3.26838754256557E-05 -1.63600025978051E-04 4.42032265985363E-05
Kinetic energy of ions (ekin) [Ha]= 9.38723150337717E-03
Scale of Primitive Cell (acell) [bohr]
7.03827519614646E+00 7.03827519614646E+00 7.03827519614646E+00
Real space primitive translations (rprimd) [bohr]
7.10865794810793E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.03827519614646E+00 1.40765503922929E-01
2.11148255884394E-01 0.00000000000000E+00 7.03827519614646E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.52143847456873E+02
Angles (23,13,12)= [degrees]
8.88547524759832E+01 8.82816419983445E+01 9.00000000000000E+01
Lengths [Bohr]
7.10865794810793E+00 7.03968271044833E+00 7.04144170767987E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.54664779508555E-03 -1.12089156349787E-05 2.96368293626998E-04
-1.12089156349787E-05 -1.04449286591722E-03 1.87471255248618E-04
2.96368293626998E-04 1.87471255248618E-04 -1.01466978466487E-03
Total energy (etotal) [Ha]= -8.12578243011084E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.62207E-03
Relative =-1.99641E-04
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.017E-14; max= 36.537E-13
reduced coordinates (array xred) for 4 atoms
0.000004488688 0.000015508484 0.000016154099
0.000004626625 0.489988700917 0.495998722797
0.501989112486 0.000005155868 0.500982405098
0.504001772201 0.509990634730 0.000002718006
rms dE/dt= 1.7166E-02; max dE/dt= 3.9535E-02; dE/dt below (all hartree)
1 -0.008772404759 0.001947003024 0.003931202257
2 -0.007661959798 -0.038529680888 -0.011472339818
3 0.005667747249 -0.002952542855 0.006666293287
4 0.010766617176 0.039535221266 0.000874844700
cartesian coordinates (angstrom) at end:
1 0.00001869025243 0.00005776127017 0.00006132108195
2 0.05543774439610 1.82496037920111 1.88384388215544
3 1.94432959964922 0.00001920300479 1.86590675755290
4 1.89592381423553 1.89945747810895 0.03799927276168
cartesian forces (hartree/bohr) at end:
1 0.00123404513054 -0.00026471933290 -0.00059556759445
2 0.00107783491920 0.00544235410209 0.00159765804090
3 -0.00079730201161 0.00043796268133 -0.00092322963654
4 -0.00151457803813 -0.00561559745051 -0.00007886080992
frms,max,avg= 2.4289239E-03 5.6155975E-03 4.673E-12 -1.914E-11 -1.527E-11 h/b
cartesian forces (eV/Angstrom) at end:
1 0.06345714668463 -0.01361241426475 -0.03062531447693
2 0.05542449532590 0.27985707655216 0.08215487273874
3 -0.04099891442420 0.02252094467500 -0.04747437271090
4 -0.07788272758633 -0.28876560696241 -0.00405518555091
frms,max,avg= 1.2490028E-01 2.8876561E-01 2.403E-10 -9.844E-10 -7.850E-10 e/A
length scales= 7.038275196146 7.038275196146 7.038275196146 bohr
= 3.724494821585 3.724494821585 3.724494821585 angstroms
prteigrs : about to open file t01o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.30659 Average Vxc (hartree)= -0.36989
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.10915 0.23009 0.23658 0.23670 0.29475 0.30158 0.30196 0.55537
0.55656
occupation numbers for kpt# 1
2.00000 1.99905 1.99818 1.99816 1.53143 1.24560 1.22759 0.00000
0.00000
Fermi (or HOMO) energy (eV) = 8.34284 Average Vxc (eV)= -10.06519
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.97008 6.26117 6.43777 6.44101 8.02059 8.20639 8.21677 15.11231
15.14470
--- !EnergyTerms
iteration_state : {dtset: 6, itime: 9, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.25429587229623E+00
hartree : 2.19671739326734E-02
xc : -3.44524907046476E+00
Ewald energy : -1.16837755643146E+01
psp_core : 1.85795535000665E-01
local_psp : 6.63428871930711E-01
non_local_psp : 1.91561193846535E+00
internal : -8.08792524315372E+00
'-kT*entropy' : -3.78571869571264E-02
total_energy : -8.12578243011084E+00
total_energy_eV : -2.21113784868590E+02
band_energy : 2.38509838030529E+00
...
rms coord change= 1.0105E-05 atom, delta coord (reduced):
1 0.000004488688 0.000015508484 0.000016154099
2 0.000004626625 -0.000011299083 -0.000001277203
3 -0.000010887514 0.000005155868 -0.000017594902
4 0.000001772201 -0.000009365270 0.000002718006
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.54664780E-03 sigma(3 2)= 1.87471255E-04
sigma(2 2)= -1.04449287E-03 sigma(3 1)= 2.96368294E-04
sigma(3 3)= -1.01466978E-03 sigma(2 1)= -1.12089156E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.5362E+01 GPa]
- sigma(1 1)= -4.55039415E+01 sigma(3 2)= 5.51559383E+00
- sigma(2 2)= -3.07300359E+01 sigma(3 1)= 8.71945477E+00
- sigma(3 3)= -2.98526107E+01 sigma(2 1)= -3.29777628E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell2 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell3 7.0759818640E+00 7.0759818640E+00 7.0759818640E+00 Bohr
acell4 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell5 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell6 7.0382751961E+00 7.0382751961E+00 7.0382751961E+00 Bohr
amu 2.69815390E+01
bmass1 1.00000000E+01
bmass2 1.00000000E+01
bmass3 1.00000000E+01
bmass4 1.00000000E+01
bmass5 2.00000000E+01
bmass6 2.00000000E+01
chkdilatmx 0
chkprim 0
dilatmx 1.50000000E+00
dtion 5.00000000E-02
ecut 1.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
enunit 2
etotal1 -8.0898659586E+00
etotal2 -8.1239070787E+00
etotal3 -8.1323527603E+00
etotal4 -8.1186323638E+00
etotal5 -8.1212936927E+00
etotal6 -8.1257824301E+00
fcart1 1.2084775255E-03 -7.2989252921E-04 -7.6163986899E-04
1.0747262022E-03 6.4494737953E-03 1.9174380773E-03
-9.0221228070E-04 9.4640172591E-04 -1.1720217294E-03
-1.3809914470E-03 -6.6659829920E-03 1.6223521115E-05
fcart2 1.2530268820E-03 -3.1214387699E-04 -6.2489728270E-04
1.1069306261E-03 5.6008455178E-03 1.6682596398E-03
-8.2534264584E-04 5.1050741923E-04 -9.5134727678E-04
-1.5346148623E-03 -5.7992090600E-03 -9.2015080304E-05
fcart3 1.1627502229E-03 -2.5406452960E-04 -5.5885171175E-04
1.0148240181E-03 5.1304096894E-03 1.4963923858E-03
-7.5474080646E-04 4.2961871574E-04 -8.8471368031E-04
-1.4228334345E-03 -5.3059638756E-03 -5.2826993748E-05
fcart4 1.3170466776E-03 -2.5358307964E-04 -6.2050592592E-04
1.1579116439E-03 5.7533767790E-03 1.7035053081E-03
-8.5260865839E-04 4.4427834925E-04 -9.9123065466E-04
-1.6223496632E-03 -5.9440720487E-03 -9.1768727545E-05
fcart5 1.2839078530E-03 -2.8526277754E-04 -6.0513653055E-04
1.1283285150E-03 5.6882173592E-03 1.6709491956E-03
-8.3242836827E-04 4.6312940178E-04 -9.7947549775E-04
-1.5798079997E-03 -5.8660839834E-03 -8.6337167338E-05
fcart6 1.2340451305E-03 -2.6471933290E-04 -5.9556759445E-04
1.0778349192E-03 5.4423541021E-03 1.5976580409E-03
-7.9730201161E-04 4.3796268133E-04 -9.2322963654E-04
-1.5145780381E-03 -5.6155974505E-03 -7.8860809916E-05
- fftalg 512
getwfk -1
intxc 1
ionmov1 0
ionmov2 13
ionmov3 13
ionmov4 13
ionmov5 13
ionmov6 13
istwfk 2
ixc 7
jdtset 1 2 3 4 5 6
kptopt 0
mdtemp 5.00000000E+02 5.00000000E+02
P mkmem 1
natom 4
nband 9
ndtset 6
ngfft 32 30 30
nkpt 1
nline 5
nnos 3
nstep 13
nsym 1
ntime 9
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 1.919916 1.078033
1.002050 0.000000 0.000000
occ2 2.000000 1.999147 1.998184 1.998152 1.561120 1.232403
1.210993 0.000000 0.000000
occ3 2.000000 1.998950 1.998012 1.997987 1.531521 1.245887
1.227642 0.000000 0.000000
occ4 2.000000 1.999135 1.998329 1.998310 1.531336 1.245332
1.227558 0.000000 0.000000
occ5 2.000000 1.999139 1.998257 1.998236 1.545378 1.238552
1.220438 0.000000 0.000000
occ6 2.000000 1.999048 1.998180 1.998158 1.531425 1.245598
1.227591 0.000000 0.000000
occopt 3
optcell1 0
optcell2 2
optcell3 1
optcell4 0
optcell5 2
optcell6 1
qmass1 1.00000000E+01 1.00000000E+01 1.00000000E+01
qmass2 1.00000000E+01 1.00000000E+01 1.00000000E+01
qmass3 1.00000000E+01 1.00000000E+01 1.00000000E+01
qmass4 1.00000000E+00 1.00000000E+00 1.00000000E+00
qmass5 1.00000000E+01 1.00000000E+01 1.00000000E+01
qmass6 1.00000000E+01 1.00000000E+01 1.00000000E+01
rprim1 1.0100000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 2.0000000000E-02
3.0000000000E-02 0.0000000000E+00 1.0000000000E+00
rprim2 1.0147203125E+00 1.3287603068E-05 -8.4773956077E-04
-3.6311348484E-06 1.0031931763E+00 1.9509965967E-02
2.9300845911E-02 -5.5137126612E-04 1.0030613573E+00
rprim3 1.0100000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 2.0000000000E-02
3.0000000000E-02 0.0000000000E+00 1.0000000000E+00
rprim4 1.0100000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 2.0000000000E-02
3.0000000000E-02 0.0000000000E+00 1.0000000000E+00
rprim5 1.0123296766E+00 4.1665903694E-06 -4.1774643594E-04
-4.1469078955E-06 1.0015976212E+00 1.9764807947E-02
2.9655586255E-02 -2.6679145464E-04 1.0015737465E+00
rprim6 1.0100000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 2.0000000000E-02
3.0000000000E-02 0.0000000000E+00 1.0000000000E+00
spgroup 1
strten1 -2.5303367951E-03 -7.6681029012E-04 -6.0736174002E-04
1.8389337358E-04 3.3487018137E-04 -9.5592117623E-06
strten2 -1.6324719673E-03 -1.0522980114E-03 -1.0158571904E-03
1.7928187529E-04 2.8615307027E-04 -1.0023540308E-05
strten3 -1.4480800823E-03 -9.5384713594E-04 -9.2443869811E-04
1.7985386700E-04 2.8274885585E-04 -1.0797624317E-05
strten4 -1.6514799005E-03 -1.1416800508E-03 -1.1139382358E-03
1.9493920851E-04 3.0818795592E-04 -9.0831920520E-06
strten5 -1.6404435580E-03 -1.0959317660E-03 -1.0665525436E-03
1.8732659119E-04 2.9727847749E-04 -9.7012644967E-06
strten6 -1.5466477951E-03 -1.0444928659E-03 -1.0146697847E-03
1.8747125525E-04 2.9636829363E-04 -1.1208915635E-05
toldfe 1.00000000E-10 Hartree
tsmear1 2.00000000E-03 Hartree
tsmear2 1.00000000E-02 Hartree
tsmear3 1.00000000E-02 Hartree
tsmear4 1.00000000E-02 Hartree
tsmear5 1.00000000E-02 Hartree
tsmear6 1.00000000E-02 Hartree
typat 1 1 1 1
vel1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
vel2 -1.5004803839E-04 -2.3217030150E-04 -3.1121297683E-05
7.1989916447E-05 -8.2422997641E-05 1.9456497093E-04
3.1637957705E-04 2.4582815165E-05 -6.0120121019E-05
-2.3832145511E-04 2.9001048398E-04 -1.0332355223E-04
vel3 5.3640530443E-05 -2.6497177582E-04 -2.2722985991E-05
-4.0573475982E-05 -2.4299041389E-04 -1.4119677881E-04
-5.0571765505E-06 4.5439218679E-04 7.4127418601E-05
-8.0098779110E-06 5.3570002921E-05 8.9792346197E-05
vel4 -7.7682366020E-05 2.2095079686E-04 2.1060669177E-04
-7.1417010963E-05 1.7334754926E-04 -5.9309977110E-05
-9.5801182483E-05 -2.5924892784E-05 4.9863748585E-05
2.4490055947E-04 -3.6837345334E-04 -2.0116046325E-04
vel5 -1.5300714564E-04 1.7360058995E-05 -2.4466749788E-04
1.3910852819E-04 -1.6269708911E-04 3.1039466815E-04
-4.3578544135E-05 2.6668223628E-04 1.4893508973E-04
5.7477161591E-05 -1.2134520617E-04 -2.1466226000E-04
vel6 8.7656293181E-05 2.7088444700E-04 2.8757795505E-04
8.0955105822E-05 -1.9734282685E-04 -2.6250912201E-05
-2.0129527443E-04 9.0058405823E-05 -3.0553026945E-04
3.2683875426E-05 -1.6360002598E-04 4.4203226599E-05
vel_cell1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
vel_cell2 1.4474575071E-01 4.2203251701E-04 -2.5867623591E-02
-9.4391091350E-05 9.7260875036E-02 -1.4939905940E-02
-2.1313015181E-02 -1.6805893504E-02 9.3154450497E-02
vel_cell3 3.3286042132E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.2956477358E-01 6.5912954717E-03
9.8869432075E-03 0.0000000000E+00 3.2956477358E-01
vel_cell4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
vel_cell5 7.1386704876E-02 1.3146409311E-04 -1.2770788148E-02
-1.2272667463E-04 4.8792158219E-02 -7.1868564646E-03
-1.0524047515E-02 -8.1516488511E-03 4.8055338263E-02
vel_cell6 1.6839773441E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.6673043011E-01 3.3346086022E-03
5.0019129033E-03 0.0000000000E+00 1.6673043011E-01
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.5119098047E-02 1.8150778255E+00 1.8736048247E+00
1.9337987322E+00 0.0000000000E+00 1.8558244705E+00
1.8856065638E+00 1.8891626347E+00 3.7783252693E-02
xangst2 -3.1949909371E-05 -4.9352109937E-05 -6.5494422665E-06
5.3843237570E-02 1.8198430997E+00 1.8783813676E+00
1.9413461728E+00 -9.9330435717E-04 1.8599165665E+00
1.8943615011E+00 1.8952815409E+00 3.5252870528E-02
xangst3 1.1519574369E-05 -5.6907911583E-05 -4.8798361023E-06
5.5708676466E-02 1.8347274914E+00 1.8939116398E+00
1.9547881655E+00 9.7589670656E-05 1.8759845347E+00
1.9060722590E+00 1.9096801577E+00 3.8212657759E-02
xangst4 -1.6443944559E-05 4.6769013163E-05 4.4579704383E-05
5.5103980398E-02 1.8151145144E+00 1.8735922694E+00
1.9337784544E+00 -5.4878323060E-06 1.8558350259E+00
1.8856584032E+00 1.8890846646E+00 3.7740672940E-02
xangst5 -3.2458782290E-05 3.6992040570E-06 -5.1882945356E-05
5.4508277937E-02 1.8174529191E+00 1.8761352180E+00
1.9374823944E+00 -4.3081149264E-04 1.8579998351E+00
1.8899603158E+00 1.8921628583E+00 3.6513498834E-02
xangst6 1.8690252433E-05 5.7761270172E-05 6.1321081946E-05
5.5437744396E-02 1.8249603792E+00 1.8838438822E+00
1.9443295996E+00 1.9203004790E-05 1.8659067576E+00
1.8959238142E+00 1.8994574781E+00 3.7999272762E-02
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0416000000E-01 3.4300000000E+00 3.5406000000E+00
3.6543500000E+00 0.0000000000E+00 3.5070000000E+00
3.5632800000E+00 3.5700000000E+00 7.1400000000E-02
xcart2 -6.0376578681E-05 -9.3261971860E-05 -1.2376652207E-05
1.0174897312E-01 3.4390050633E+00 3.5496263580E+00
3.6686125958E+00 -1.8770732016E-03 3.5147329407E+00
3.5798244337E+00 3.5815630571E+00 6.6618270696E-02
xcart3 2.1768840724E-05 -1.0754036769E-04 -9.2215538067E-06
1.0527414175E-01 3.4671324872E+00 3.5789743191E+00
3.6940142806E+00 1.8441775094E-04 3.5450970002E+00
3.6019545591E+00 3.6087724994E+00 7.2211457973E-02
xcart4 -3.1074551761E-05 8.8380626383E-05 8.4243432370E-05
1.0413143178E-01 3.4300693320E+00 3.5405762739E+00
3.6543116806E+00 -1.0370500122E-05 3.5070199467E+00
3.5633779622E+00 3.5698526579E+00 7.1319535928E-02
xcart5 -6.1338209135E-05 6.9904825774E-06 -9.8044557691E-05
1.0300571728E-01 3.4344882764E+00 3.5453817502E+00
3.6613111128E+00 -8.1411573600E-04 3.5111108432E+00
3.5715073989E+00 3.5756696011E+00 6.9000512949E-02
xcart6 3.5319458453E-05 1.0915298171E-04 1.1588005105E-04
1.0476215433E-01 3.4486753201E+00 3.5599490144E+00
3.6742504554E+00 3.6288419981E-05 3.5260527613E+00
3.5827767777E+00 3.5894544347E+00 7.1808218768E-02
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.1889169026E-18 4.9000000000E-01 4.9600000000E-01
5.0200000000E-01 0.0000000000E+00 5.0100000000E-01
5.0400000000E-01 5.1000000000E-01 -2.3009372185E-18
xred2 -8.4565027463E-06 -1.3281449865E-05 -1.5115141645E-06
3.7432803281E-06 4.8999528259E-01 4.9601122399E-01
5.0201802932E-01 1.4066682289E-06 5.0099652950E-01
5.0398668390E-01 5.1001659219E-01 -6.2419836770E-06
xred3 3.0756621820E-06 -1.5197942809E-05 -9.9926011525E-07
-2.0720400587E-06 4.8998606184E-01 4.9599217986E-01
5.0199960214E-01 2.6062496270E-05 5.0100373064E-01
5.0399939424E-01 5.1000307361E-01 5.0887615546E-06
xred4 -4.7452371083E-06 1.2625803769E-05 1.1782259977E-05
-3.9342057086E-06 4.9000990457E-01 4.9599641247E-01
5.0199449448E-01 -1.4815000174E-06 5.0100287916E-01
5.0401418497E-01 5.0997895112E-01 -1.1073889936E-05
xred5 -8.2455347729E-06 9.9335067143E-07 -1.4007399217E-05
7.3413385894E-06 4.8999069612E-01 4.9601793177E-01
5.0199728835E-01 1.5246485863E-05 5.0100820965E-01
5.0400361584E-01 5.0999306404E-01 -1.2134019661E-05
xred6 4.4886881524E-06 1.5508484490E-05 1.6154098589E-05
4.6266249193E-06 4.8998870092E-01 4.9599872280E-01
5.0198911249E-01 5.1558683015E-06 5.0098240510E-01
5.0400177220E-01 5.0999063473E-01 2.7180060603E-06
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 12.4 wall= 12.7
================================================================================
Calculation completed.
.Delivered 28 WARNINGs and 53 COMMENTs to log file.
+Overall time at end (sec) : cpu= 12.4 wall= 12.7
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