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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_t03/t03.abi
- output file -> t03.abo
- root for input files -> t03i
- root for output files -> t03o
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 14 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 13 mffmem = 1 mkmem = 1
mpw = 736 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 9.248 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.148 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
amu 2.69815390E+01
dtion 1.50000000E+03
ecut 1.20000000E+01 Hartree
ecutsm 1.00000000E+00 Hartree
enunit 2
- fftalg 512
ionmov 14
istwfk 9
jdtset 2
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 9.00000000E+00
P mkmem 1
natom 4
nband 13
ndtset 1
ngfft 30 30 30
nkpt 1
nline 5
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occopt 7
optforces 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
toldff 1.00000000E-07
tsmear 6.00000000E-02 Hartree
typat 1 1 1 1
vel 3.0000000000E-05 3.0000000000E-05 3.0000000000E-05
-1.0000000000E-05 1.0000000000E-05 -2.0000000000E-05
2.5000000000E-05 -6.5000000000E-05 5.0000000000E-06
-4.5000000000E-05 2.5000000000E-05 -1.5000000000E-05
xangst 4.2863353896E-02 9.5251897546E-03 3.8100759018E-03
2.4289233874E+00 2.4146356028E+00 9.5251897546E-05
2.3812974387E+00 9.5251897546E-02 2.3955852233E+00
4.7625948773E-03 2.4003478182E+00 2.3813164890E+00
xcart 8.1000000000E-02 1.8000000000E-02 7.2000000000E-03
4.5900000000E+00 4.5630000000E+00 1.8000000000E-04
4.5000000000E+00 1.8000000000E-01 4.5270000000E+00
9.0000000000E-03 4.5360000000E+00 4.5000360000E+00
xred 9.0000000000E-03 2.0000000000E-03 8.0000000000E-04
5.1000000000E-01 5.0700000000E-01 2.0000000000E-05
5.0000000000E-01 2.0000000000E-02 5.0300000000E-01
1.0000000000E-03 5.0400000000E-01 5.0000400000E-01
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== 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: 13, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 6.00000000E-02, }
meta: {optdriver: 0, ionmov: 14, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
R(2)= 0.0000000 9.0000000 0.0000000 G(2)= 0.0000000 0.1111111 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 7.2900000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 12.000 => boxcut(ratio)= 2.13758
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
- 13.00000 3.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
pspatm : epsatm= 0.22155260
--- l ekb(1:nproj) -->
0 2.540658
1 1.353815
pspatm: atomic psp has been read and splines computed
1.06345247E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000
================================================================================
=== [ionmov=14] Symplectic algorithm Runge-Kutta-Nystrom SRKNa14
================================================================================
--- Iteration: (1/1) Internal Cycle: ( 1/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8770559058725 -9.877E+00 1.719E-03 4.432E+00 3.224E-03 3.224E-03
ETOT 2 -9.8811872956416 -4.131E-03 2.275E-04 3.601E-01 1.831E-03 2.404E-03
ETOT 3 -9.8813565252708 -1.692E-04 8.193E-07 2.656E-02 3.353E-04 2.654E-03
ETOT 4 -9.8813687685038 -1.224E-05 1.009E-06 1.499E-04 1.004E-04 2.569E-03
ETOT 5 -9.8813688226606 -5.416E-08 3.204E-07 8.361E-06 4.835E-06 2.574E-03
ETOT 6 -9.8813688259395 -3.279E-09 7.380E-07 4.102E-07 1.558E-06 2.572E-03
ETOT 7 -9.8813688261098 -1.703E-10 1.954E-07 1.370E-08 6.102E-07 2.573E-03
ETOT 8 -9.8813688261152 -5.372E-12 5.916E-07 1.128E-10 7.012E-08 2.573E-03
ETOT 9 -9.8813688261152 -6.750E-14 1.639E-07 2.219E-12 2.296E-09 2.573E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.296E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50708168E-04 sigma(3 2)= -1.87088390E-07
sigma(2 2)= 4.49942343E-04 sigma(3 1)= 1.03807862E-07
sigma(3 3)= 4.50835324E-04 sigma(2 1)= -2.74664006E-08
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -6.750E-14, res2: 2.219E-12, residm: 1.639E-07, diffor: 2.296E-09, }
etotal : -9.88136883E+00
entropy : 0.00000000E+00
fermie : 3.76782793E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50708168E-04, -2.74664006E-08, 1.03807862E-07, ]
- [ -2.74664006E-08, 4.49942343E-04, -1.87088390E-07, ]
- [ 1.03807862E-07, -1.87088390E-07, 4.50835324E-04, ]
pressure_GPa: -1.3254E+01
xred :
- [ 9.0000E-03, 2.0000E-03, 8.0000E-04, Al]
- [ 5.1000E-01, 5.0700E-01, 2.0000E-05, Al]
- [ 5.0000E-01, 2.0000E-02, 5.0300E-01, Al]
- [ 1.0000E-03, 5.0400E-01, 5.0000E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.03387727E-04, 3.11611630E-04, -2.37965144E-04, ]
- [ 6.28063443E-04, -1.25507307E-03, -3.32987828E-04, ]
- [ -6.30592249E-04, 2.57295198E-03, 4.72761536E-04, ]
- [ -5.00858921E-04, -1.62949054E-03, 9.81914364E-05, ]
force_length_stats: {min: 6.38066158E-04, max: 2.69095373E-03, mean: 1.61974652E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.78037792
2 2.00000 0.77716664
3 2.00000 0.76935822
4 2.00000 0.78645077
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.10000000000000E-02 1.80000000000000E-02 7.20000000000000E-03
4.59000000000000E+00 4.56300000000000E+00 1.80000000000000E-04
4.50000000000000E+00 1.80000000000000E-01 4.52700000000000E+00
9.00000000000000E-03 4.53600000000000E+00 4.50003600000000E+00
Reduced coordinates (xred)
9.00000000000000E-03 2.00000000000000E-03 8.00000000000000E-04
5.10000000000000E-01 5.07000000000000E-01 2.00000000000000E-05
5.00000000000000E-01 2.00000000000000E-02 5.03000000000000E-01
1.00000000000000E-03 5.04000000000000E-01 5.00004000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.57295E-03 1.02651E-03 (free atoms)
5.03387727275953E-04 3.11611630007768E-04 -2.37965144235422E-04
6.28063443189163E-04 -1.25507307486862E-03 -3.32987828165538E-04
-6.30592249344676E-04 2.57295198199737E-03 4.72761535977439E-04
-5.00858921120441E-04 -1.62949053713651E-03 9.81914364235214E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.53048954548358E-03 -2.80450467006992E-03 2.14168629811880E-03
-5.65257098870247E-03 1.12956576738176E-02 2.99689045348985E-03
5.67533024410208E-03 -2.31565678379763E-02 -4.25485382379696E-03
4.50773029008397E-03 1.46654148342286E-02 -8.83722927811693E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.50000E-05 3.03452E-05 (free atoms)
3.00000000000000E-05 3.00000000000000E-05 3.00000000000000E-05
-1.00000000000000E-05 1.00000000000000E-05 -2.00000000000000E-05
2.50000000000000E-05 -6.50000000000000E-05 5.00000000000000E-06
-4.50000000000000E-05 2.50000000000000E-05 -1.50000000000000E-05
Kinetic energy of ions (ekin) [Ha]= 2.71743460437862E-04
Total energy (etotal) [Ha]= -9.88136882611524E+00
--- Iteration: (1/1) Internal Cycle: ( 2/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 2, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813579621469 -9.881E+00 3.602E-07 3.255E-04 9.340E-05 2.480E-03
ETOT 2 -9.8813580935904 -1.314E-07 2.479E-07 1.187E-05 1.664E-05 2.484E-03
ETOT 3 -9.8813580990279 -5.438E-09 2.128E-07 4.140E-07 5.544E-06 2.478E-03
ETOT 4 -9.8813580992020 -1.740E-10 2.220E-07 3.175E-09 5.415E-07 2.478E-03
ETOT 5 -9.8813580992032 -1.210E-12 2.221E-07 1.907E-10 8.913E-08 2.478E-03
ETOT 6 -9.8813580992033 -6.750E-14 2.032E-07 1.931E-12 8.070E-09 2.478E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.070E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50685460E-04 sigma(3 2)= -1.88988980E-07
sigma(2 2)= 4.49983448E-04 sigma(3 1)= 9.87591068E-08
sigma(3 3)= 4.50831078E-04 sigma(2 1)= -5.87336835E-08
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -6.750E-14, res2: 1.931E-12, residm: 2.032E-07, diffor: 8.070E-09, }
etotal : -9.88135810E+00
entropy : 0.00000000E+00
fermie : 3.76758334E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50685460E-04, -5.87336835E-08, 9.87591068E-08, ]
- [ -5.87336835E-08, 4.49983448E-04, -1.88988980E-07, ]
- [ 9.87591068E-08, -1.88988980E-07, 4.50831078E-04, ]
pressure_GPa: -1.3254E+01
xred :
- [ 9.1893E-03, 2.1893E-03, 9.8930E-04, Al]
- [ 5.0994E-01, 5.0706E-01, -1.0620E-04, Al]
- [ 5.0016E-01, 1.9590E-02, 5.0303E-01, Al]
- [ 7.1606E-04, 5.0416E-01, 4.9991E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.08365946E-04, 2.91568726E-04, -2.01545298E-04, ]
- [ 6.38982269E-04, -1.20324615E-03, -3.36261494E-04, ]
- [ -5.92432860E-04, 2.47807191E-03, 4.64193620E-04, ]
- [ -5.54915354E-04, -1.56639449E-03, 7.36131714E-05, ]
force_length_stats: {min: 6.19732816E-04, max: 2.58984416E-03, mean: 1.56906533E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77972130
2 2.00000 0.77713441
3 2.00000 0.77059642
4 2.00000 0.78579807
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.27036693928275E-02 1.97036693928275E-02 8.90366939282752E-03
4.58943211020239E+00 4.56356788979761E+00 -9.55779595218348E-04
4.50141972449402E+00 1.76308716315540E-01 4.52728394489880E+00
6.44449591075872E-03 4.53741972449402E+00 4.49918416530358E+00
Reduced coordinates (xred)
9.18929659920305E-03 2.18929659920306E-03 9.89296599203058E-04
5.09936901133599E-01 5.07063098866401E-01 -1.06197732802039E-04
5.00157747166003E-01 1.95898573683934E-02 5.03031549433200E-01
7.16055101195413E-04 5.04157747166002E-01 4.99909351700398E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.47807E-03 9.92785E-04 (free atoms)
5.08365945569369E-04 2.91568725621797E-04 -2.01545297779274E-04
6.38982269111379E-04 -1.20324614772039E-03 -3.36261493978832E-04
-5.92432860277574E-04 2.47807190837120E-03 4.64193620403283E-04
-5.54915354403175E-04 -1.56639448627260E-03 7.36131713548228E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.57529351012432E-03 -2.62411853059617E-03 1.81390768001347E-03
-5.75084042200241E-03 1.08292153294835E-02 3.02635344580949E-03
5.33189574249816E-03 -2.23026471753408E-02 -4.17774258362955E-03
4.99423818962857E-03 1.40975503764534E-02 -6.62518542193405E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.50000E-05 3.03452E-05 (free atoms)
3.00000000000000E-05 3.00000000000000E-05 3.00000000000000E-05
-1.00000000000000E-05 1.00000000000000E-05 -2.00000000000000E-05
2.50000000000000E-05 -6.50000000000000E-05 5.00000000000000E-06
-4.50000000000000E-05 2.50000000000000E-05 -1.50000000000000E-05
Kinetic energy of ions (ekin) [Ha]= 2.71743460437862E-04
Total energy (etotal) [Ha]= -9.88135809920326E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.07269E-05
Relative = 1.08557E-06
--- Iteration: (1/1) Internal Cycle: ( 3/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 3, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813364452319 -9.881E+00 2.032E-06 2.022E-03 2.106E-04 2.267E-03
ETOT 2 -9.8813372596016 -8.144E-07 1.604E-06 7.111E-05 3.764E-05 2.273E-03
ETOT 3 -9.8813372917706 -3.217E-08 2.724E-08 2.443E-06 1.212E-05 2.261E-03
ETOT 4 -9.8813372927986 -1.028E-09 6.238E-07 2.058E-08 1.285E-06 2.261E-03
ETOT 5 -9.8813372928068 -8.134E-12 2.148E-08 1.350E-09 2.263E-07 2.261E-03
ETOT 6 -9.8813372928074 -6.111E-13 5.616E-07 1.328E-11 2.444E-08 2.261E-03
ETOT 7 -9.8813372928073 2.487E-14 1.615E-08 1.707E-13 1.974E-09 2.261E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.974E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50627659E-04 sigma(3 2)= -1.96827502E-07
sigma(2 2)= 4.50074092E-04 sigma(3 1)= 8.92841554E-08
sigma(3 3)= 4.50825319E-04 sigma(2 1)= -1.32580270E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: 2.487E-14, res2: 1.707E-13, residm: 1.615E-08, diffor: 1.974E-09, }
etotal : -9.88133729E+00
entropy : 0.00000000E+00
fermie : 3.76710939E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50627659E-04, -1.32580270E-07, 8.92841554E-08, ]
- [ -1.32580270E-07, 4.50074092E-04, -1.96827502E-07, ]
- [ 8.92841554E-08, -1.96827502E-07, 4.50825319E-04, ]
pressure_GPa: -1.3254E+01
xred :
- [ 9.7268E-03, 2.7164E-03, 1.4928E-03, Al]
- [ 5.0980E-01, 5.0718E-01, -4.6441E-04, Al]
- [ 5.0056E-01, 1.8597E-02, 5.0314E-01, Al]
- [ -8.0264E-05, 5.0451E-01, 4.9966E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.24435647E-04, 2.65398419E-04, -1.09092039E-04, ]
- [ 6.72854037E-04, -1.09614547E-03, -3.52207748E-04, ]
- [ -4.91589558E-04, 2.26120880E-03, 4.48797836E-04, ]
- [ -7.05700125E-04, -1.43046174E-03, 1.25019504E-05, ]
force_length_stats: {min: 5.97804434E-04, max: 2.35714764E-03, mean: 1.47090056E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77905181
2 2.00000 0.77712613
3 2.00000 0.77184039
4 2.00000 0.78705044
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.75411953570507E-02 2.44478339029763E-02 1.34354795090392E-02
4.58816774673335E+00 4.56458925893212E+00 -4.17965608183166E-03
4.50501343572366E+00 1.67368897823364E-01 4.52825361227210E+00
-7.22377814062659E-04 4.54059400934154E+00 4.49690656430069E+00
Reduced coordinates (xred)
9.72679948411674E-03 2.71642598921959E-03 1.49283105655991E-03
5.09796416303706E-01 5.07176584325791E-01 -4.64406231314629E-04
5.00557048413740E-01 1.85965442025960E-02 5.03139290252455E-01
-8.02642015625176E-05 5.04510445482393E-01 4.99656284922299E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.26121E-03 9.23590E-04 (free atoms)
5.24435646576461E-04 2.65398418614116E-04 -1.09092038702394E-04
6.72854036604145E-04 -1.09614547216690E-03 -3.52207747756993E-04
-4.91589558491849E-04 2.26120879531810E-03 4.48797836018837E-04
-7.05700124688757E-04 -1.43046174176532E-03 1.25019504405500E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.71992081918815E-03 -2.38858576752705E-03 9.81828348321549E-04
-6.05568632943731E-03 9.86530924950214E-03 3.16986972981293E-03
4.42430602642664E-03 -2.03508791578629E-02 -4.03918052416953E-03
6.35130112219882E-03 1.28741556758878E-02 -1.12517553964950E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.80683E-05 2.90416E-05 (free atoms)
3.14220043468084E-05 3.08155778309722E-05 2.94362362545746E-05
-8.21263487035469E-06 6.63427248176019E-06 -2.09405927172534E-05
2.33428431627864E-05 -5.80683220303813E-05 6.29844524741894E-06
-4.65522126392401E-05 2.06184717176490E-05 -1.47940887847402E-05
Kinetic energy of ions (ekin) [Ha]= 2.48897022936635E-04
Total energy (etotal) [Ha]= -9.88133729280734E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 2.08064E-05
Relative = 2.10562E-06
--- Iteration: (1/1) Internal Cycle: ( 4/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 4, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813398111890 -9.881E+00 1.552E-07 1.181E-04 3.855E-05 2.295E-03
ETOT 2 -9.8813398588489 -4.766E-08 1.090E-07 3.910E-06 7.268E-06 2.295E-03
ETOT 3 -9.8813398605887 -1.740E-09 1.859E-08 1.110E-07 2.041E-06 2.297E-03
ETOT 4 -9.8813398606349 -4.624E-11 7.421E-08 1.153E-09 2.613E-07 2.297E-03
ETOT 5 -9.8813398606354 -4.370E-13 1.624E-08 8.237E-11 4.640E-08 2.297E-03
ETOT 6 -9.8813398606354 -3.197E-14 5.762E-08 8.609E-13 6.495E-09 2.297E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 6.495E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50640309E-04 sigma(3 2)= -1.92188425E-07
sigma(2 2)= 4.50058932E-04 sigma(3 1)= 9.01390876E-08
sigma(3 3)= 4.50823750E-04 sigma(2 1)= -1.14290725E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -3.197E-14, res2: 8.609E-13, residm: 5.762E-08, diffor: 6.495E-09, }
etotal : -9.88133986E+00
entropy : 0.00000000E+00
fermie : 3.76716708E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50640309E-04, -1.14290725E-07, 9.01390876E-08, ]
- [ -1.14290725E-07, 4.50058932E-04, -1.92188425E-07, ]
- [ 9.01390876E-08, -1.92188425E-07, 4.50823750E-04, ]
pressure_GPa: -1.3254E+01
xred :
- [ 9.5786E-03, 2.5772E-03, 1.3686E-03, Al]
- [ 5.0982E-01, 5.0717E-01, -3.6560E-04, Al]
- [ 5.0047E-01, 1.8792E-02, 5.0310E-01, Al]
- [ 1.3751E-04, 5.0446E-01, 4.9972E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.19691500E-04, 2.58966092E-04, -1.29842186E-04, ]
- [ 6.61419176E-04, -1.10767325E-03, -3.44959261E-04, ]
- [ -5.16425117E-04, 2.29702361E-03, 4.49144243E-04, ]
- [ -6.64685559E-04, -1.44831645E-03, 2.56572043E-05, ]
force_length_stats: {min: 5.94980408E-04, max: 2.39681934E-03, mean: 1.48025224E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77970658
2 2.00000 0.77712745
3 2.00000 0.77054800
4 2.00000 0.78640882
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.62077848158231E-02 2.31943509456775E-02 1.23170509277687E-02
4.58833991943273E+00 4.56457048784303E+00 -3.29044066934215E-03
4.50421471863862E+00 1.69129748771069E-01 4.52791150958973E+00
1.23757711282537E-03 4.54010541244022E+00 4.49747788015184E+00
Reduced coordinates (xred)
9.57864275731368E-03 2.57715010507528E-03 1.36856121419652E-03
5.09815546603637E-01 5.07174498649226E-01 -3.65604518815795E-04
5.00468302070958E-01 1.87921943078965E-02 5.03101278843303E-01
1.37508568091708E-04 5.04456156937802E-01 4.99719764461316E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.29702E-03 9.31944E-04 (free atoms)
5.19691500352466E-04 2.58966092304695E-04 -1.29842186056074E-04
6.61419175517642E-04 -1.10767325470350E-03 -3.44959260967710E-04
-5.16425117367021E-04 2.29702361450063E-03 4.49144242750389E-04
-6.64685558503087E-04 -1.44831645210182E-03 2.56572042733943E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.67722350317220E-03 -2.33069483074226E-03 1.16857967450466E-03
-5.95277257965878E-03 9.96905929233153E-03 3.10463334870939E-03
4.64782605630319E-03 -2.06732125305057E-02 -4.04229818475350E-03
5.98217002652778E-03 1.30348480689164E-02 -2.30914838460548E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.05119E-05 2.75199E-05 (free atoms)
3.43646281311484E-05 3.23047361367401E-05 2.88241176278881E-05
-4.43723114937233E-06 4.83768109009286E-07 -2.29168407132550E-05
2.05845197414199E-05 -4.53806132029994E-05 8.81666305974842E-06
-5.05119167231960E-05 1.25921089572500E-05 -1.47239399743815E-05
Kinetic energy of ions (ekin) [Ha]= 2.23496661840911E-04
Total energy (etotal) [Ha]= -9.88133986063539E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.56783E-06
Relative =-2.59866E-07
--- Iteration: (1/1) Internal Cycle: ( 5/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 5, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813097404963 -9.881E+00 5.559E-06 1.582E-02 4.811E-04 1.816E-03
ETOT 2 -9.8813160962710 -6.356E-06 1.748E-06 5.327E-04 9.552E-05 1.814E-03
ETOT 3 -9.8813163337411 -2.375E-07 3.290E-08 1.785E-05 2.569E-05 1.789E-03
ETOT 4 -9.8813163412509 -7.510E-09 1.593E-06 1.709E-07 3.497E-06 1.789E-03
ETOT 5 -9.8813163413200 -6.911E-11 2.942E-08 1.249E-08 6.016E-07 1.788E-03
ETOT 6 -9.8813163413255 -5.455E-12 1.608E-06 1.245E-10 7.160E-08 1.788E-03
ETOT 7 -9.8813163413255 -7.105E-14 2.670E-08 1.437E-12 5.835E-09 1.788E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 5.835E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50452678E-04 sigma(3 2)= -2.22931154E-07
sigma(2 2)= 4.50257295E-04 sigma(3 1)= 8.20961117E-08
sigma(3 3)= 4.50815031E-04 sigma(2 1)= -2.81732395E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -7.105E-14, res2: 1.437E-12, residm: 2.670E-08, diffor: 5.835E-09, }
etotal : -9.88131634E+00
entropy : 0.00000000E+00
fermie : 3.76661229E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50452678E-04, -2.81732395E-07, 8.20961117E-08, ]
- [ -2.81732395E-07, 4.50257295E-04, -2.22931154E-07, ]
- [ 8.20961117E-08, -2.22931154E-07, 4.50815031E-04, ]
pressure_GPa: -1.3254E+01
xred :
- [ 1.1332E-02, 4.2457E-03, 2.8899E-03, Al]
- [ 5.0952E-01, 5.0730E-01, -1.5347E-03, Al]
- [ 5.0159E-01, 1.6208E-02, 5.0352E-01, Al]
- [ -2.4480E-03, 5.0525E-01, 4.9895E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.74453261E-04, 2.87610670E-04, 1.32436442E-04, ]
- [ 7.90081602E-04, -9.08761016E-04, -4.20952880E-04, ]
- [ -2.09486885E-04, 1.78846305E-03, 4.31675970E-04, ]
- [ -1.15504798E-03, -1.16731270E-03, -1.43159532E-04, ]
force_length_stats: {min: 6.55938913E-04, max: 1.85170974E-03, mean: 1.35792611E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77318840
2 2.00000 0.77844190
3 2.00000 0.77244304
4 2.00000 0.78637638
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.01983613641756E-01 3.82111169530729E-02 2.60091707536136E-02
4.58571083976075E+00 4.56569872668946E+00 -1.38122216635679E-02
4.51433718120245E+00 1.45872250445878E-01 4.53170232976820E+00
-2.20316346049586E-02 4.54721790591158E+00 4.49051672114175E+00
Reduced coordinates (xred)
1.13315126268618E-02 4.24567966145254E-03 2.88990786151262E-03
5.09523426640084E-01 5.07299858521052E-01 -1.53469129595199E-03
5.01593020133606E-01 1.62080278273198E-02 5.03522481085356E-01
-2.44795940055096E-03 5.05246433990176E-01 4.98946302349083E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.78846E-03 8.26822E-04 (free atoms)
5.74453261383670E-04 2.87610670329683E-04 1.32436441509158E-04
7.90081602099419E-04 -9.08761016371490E-04 -4.20952879922062E-04
-2.09486885400530E-04 1.78846304618419E-03 4.31675970397972E-04
-1.15504797808256E-03 -1.16731270014238E-03 -1.43159531985068E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.17007935245303E-03 -2.58849603296715E-03 -1.19192797358243E-03
-7.11073441889477E-03 8.17884914734341E-03 3.78857591929856E-03
1.88538196860477E-03 -1.60961674156577E-02 -3.88508373358175E-03
1.03954318027430E-02 1.05058143012814E-02 1.28843578786561E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.93659E-05 2.79242E-05 (free atoms)
3.34685980729831E-05 3.18582377764759E-05 2.90479860218204E-05
-5.57762205803409E-06 2.39357138685206E-06 -2.23220765763393E-05
2.14749180404850E-05 -4.93410439614633E-05 8.04226759304690E-06
-4.93658940554340E-05 1.50892347981353E-05 -1.47681770385280E-05
Kinetic energy of ions (ekin) [Ha]= 2.30112813944309E-04
Total energy (etotal) [Ha]= -9.88131634132555E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 2.35193E-05
Relative = 2.38018E-06
--- Iteration: (1/1) Internal Cycle: ( 6/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 6, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813203316906 -9.881E+00 1.236E-06 2.988E-03 1.994E-04 1.988E-03
ETOT 2 -9.8813215368417 -1.205E-06 3.370E-07 1.009E-04 4.111E-05 1.986E-03
ETOT 3 -9.8813215819907 -4.515E-08 1.197E-08 3.110E-06 1.120E-05 1.997E-03
ETOT 4 -9.8813215832916 -1.301E-09 4.062E-07 3.085E-08 1.469E-06 1.997E-03
ETOT 5 -9.8813215833040 -1.245E-11 9.586E-09 2.235E-09 2.602E-07 1.997E-03
ETOT 6 -9.8813215833051 -1.014E-12 3.454E-07 2.107E-11 3.469E-08 1.997E-03
ETOT 7 -9.8813215833050 3.375E-14 8.138E-09 2.237E-13 2.259E-09 1.997E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.259E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50537021E-04 sigma(3 2)= -2.13377736E-07
sigma(2 2)= 4.50179066E-04 sigma(3 1)= 8.32700366E-08
sigma(3 3)= 4.50822426E-04 sigma(2 1)= -2.25243632E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: 3.375E-14, res2: 2.237E-13, residm: 8.138E-09, diffor: 2.259E-09, }
etotal : -9.88132158E+00
entropy : 0.00000000E+00
fermie : 3.76674615E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50537021E-04, -2.25243632E-07, 8.32700366E-08, ]
- [ -2.25243632E-07, 4.50179066E-04, -2.13377736E-07, ]
- [ 8.32700366E-08, -2.13377736E-07, 4.50822426E-04, ]
pressure_GPa: -1.3255E+01
xred :
- [ 1.0604E-02, 3.5537E-03, 2.2594E-03, Al]
- [ 5.0964E-01, 5.0725E-01, -1.0491E-03, Al]
- [ 5.0113E-01, 1.7272E-02, 5.0335E-01, Al]
- [ -1.3734E-03, 5.0492E-01, 4.9927E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.51838538E-04, 2.74377256E-04, 2.39092713E-05, ]
- [ 7.36169890E-04, -9.89519250E-04, -3.89122755E-04, ]
- [ -3.37331977E-04, 1.99745972E-03, 4.38525895E-04, ]
- [ -9.50676451E-04, -1.28231772E-03, -7.33124119E-05, ]
force_length_stats: {min: 6.16749790E-04, max: 2.07266571E-03, mean: 1.39515966E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77708354
2 2.00000 0.77714884
3 2.00000 0.77308441
4 2.00000 0.78641501
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
9.54331761095069E-02 3.19834417002342E-02 2.03346439745123E-02
4.58677656672120E+00 4.56525805214384E+00 -9.44226260787865E-03
4.51015104842988E+00 1.55452114893311E-01 4.53011971398587E+00
-1.23607912605869E-02 4.54430639126261E+00 4.49340390464749E+00
Reduced coordinates (xred)
1.06036862343897E-02 3.55371574447046E-03 2.25940488605693E-03
5.09641840746800E-01 5.07250894682649E-01 -1.04914028976429E-03
5.01127894269987E-01 1.72724572103679E-02 5.03346634887319E-01
-1.37342125117633E-03 5.04922932362512E-01 4.99267100516388E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.99746E-03 8.61314E-04 (free atoms)
5.51838538072245E-04 2.74377255512540E-04 2.39092712634941E-05
7.36169890468022E-04 -9.89519250181414E-04 -3.89122754856936E-04
-3.37331977278584E-04 1.99745971839495E-03 4.38525895499628E-04
-9.50676451261683E-04 -1.28231772372608E-03 -7.33124119061863E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.96654684265021E-03 -2.46939529961286E-03 -2.15183441371447E-04
-6.62552901421220E-03 8.90567325163273E-03 3.50210479371243E-03
3.03598779550726E-03 -1.79771374655546E-02 -3.94673305949666E-03
8.55608806135515E-03 1.15408595135347E-02 6.59811707155676E-04
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.95390E-05 2.79188E-05 (free atoms)
3.35547004538316E-05 3.19013465289846E-05 2.90678363624688E-05
-5.45920005301056E-06 2.25736102407438E-06 -2.23851714312611E-05
2.14435189331911E-05 -4.90729787650622E-05 8.10696968685489E-06
-4.95390193340121E-05 1.49142712120032E-05 -1.47896346180626E-05
Kinetic energy of ions (ekin) [Ha]= 2.30023715126803E-04
Total energy (etotal) [Ha]= -9.88132158330503E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.24198E-06
Relative =-5.30494E-07
--- Iteration: (1/1) Internal Cycle: ( 7/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 7, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813221269439 -9.881E+00 2.081E-06 1.915E-03 1.725E-04 1.894E-03
ETOT 2 -9.8813228996014 -7.727E-07 1.501E-07 6.285E-05 3.600E-05 1.886E-03
ETOT 3 -9.8813229274547 -2.785E-08 1.359E-08 1.783E-06 9.451E-06 1.881E-03
ETOT 4 -9.8813229281998 -7.451E-10 1.448E-07 1.864E-08 1.344E-06 1.881E-03
ETOT 5 -9.8813229282074 -7.615E-12 1.338E-08 1.319E-09 2.446E-07 1.881E-03
ETOT 6 -9.8813229282080 -5.667E-13 1.163E-07 1.494E-11 3.529E-08 1.881E-03
ETOT 7 -9.8813229282080 1.243E-14 1.204E-08 1.280E-13 2.463E-09 1.881E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.463E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50471181E-04 sigma(3 2)= -2.33476073E-07
sigma(2 2)= 4.50226017E-04 sigma(3 1)= 8.62186421E-08
sigma(3 3)= 4.50825746E-04 sigma(2 1)= -2.83654732E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: 1.243E-14, res2: 1.280E-13, residm: 1.204E-08, diffor: 2.463E-09, }
etotal : -9.88132293E+00
entropy : 0.00000000E+00
fermie : 3.76676771E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50471181E-04, -2.83654732E-07, 8.62186421E-08, ]
- [ -2.83654732E-07, 4.50226017E-04, -2.33476073E-07, ]
- [ 8.62186421E-08, -2.33476073E-07, 4.50825746E-04, ]
pressure_GPa: -1.3254E+01
xred :
- [ 1.1242E-02, 4.1409E-03, 2.7768E-03, Al]
- [ 5.0960E-01, 5.0721E-01, -1.4764E-03, Al]
- [ 5.0148E-01, 1.6557E-02, 5.0352E-01, Al]
- [ -2.3260E-03, 5.0509E-01, 4.9900E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.69456286E-04, 3.23303086E-04, 1.07198227E-04, ]
- [ 7.93504360E-04, -9.68317367E-04, -4.24352134E-04, ]
- [ -2.30148796E-04, 1.88099608E-03, 4.42683518E-04, ]
- [ -1.13281185E-03, -1.23598180E-03, -1.25529612E-04, ]
force_length_stats: {min: 6.63548647E-04, max: 1.94604301E-03, mean: 1.40318520E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77319434
2 2.00000 0.77651578
3 2.00000 0.77244469
4 2.00000 0.78638385
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.01175606797556E-01 3.72677692113034E-02 2.49913755625379E-02
4.58642034914803E+00 4.56492586216938E+00 -1.32878616739434E-02
4.51333791830438E+00 1.49016706293462E-01 4.53172070823067E+00
-2.09338742499709E-02 4.54578966232585E+00 4.49099177788074E+00
Reduced coordinates (xred)
1.12417340886173E-02 4.14086324570038E-03 2.77681950694866E-03
5.09602261016448E-01 5.07213984685487E-01 -1.47642907488260E-03
5.01481990922709E-01 1.65574118103846E-02 5.03524523136741E-01
-2.32598602777455E-03 5.05087740258428E-01 4.98999086431193E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.88100E-03 8.56418E-04 (free atoms)
5.69456286400197E-04 3.23303086079387E-04 1.07198227410463E-04
7.93504359848951E-04 -9.68317367400327E-04 -4.24352134013052E-04
-2.30148796144485E-04 1.88099607728877E-03 4.42683518413675E-04
-1.13281185010466E-03 -1.23598179596783E-03 -1.25529611811085E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.12510657760178E-03 -2.90972777471449E-03 -9.64784046694164E-04
-7.14153923864056E-03 8.71485630660294E-03 3.81916920611747E-03
2.07133916530037E-03 -1.69289646955989E-02 -3.98415166572307E-03
1.01953066509420E-02 1.11238361637104E-02 1.12976650629976E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.37071E-05 2.76201E-05 (free atoms)
3.59741576079158E-05 3.31043143682494E-05 2.91726631431599E-05
-2.23156844479349E-06 -2.08104462138651E-06 -2.40912245031332E-05
1.99645351192314E-05 -4.03154022780190E-05 1.00296237639409E-05
-5.37071242823537E-05 9.29213253115609E-06 -1.51110624039676E-05
Kinetic energy of ions (ekin) [Ha]= 2.25127246262777E-04
Total energy (etotal) [Ha]= -9.88132292820797E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.34490E-06
Relative =-1.36106E-07
--- Iteration: (1/1) Internal Cycle: ( 8/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 8, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813215088043 -9.881E+00 9.957E-09 1.712E-05 1.780E-05 1.879E-03
ETOT 2 -9.8813215157255 -6.921E-09 1.077E-08 5.784E-07 3.290E-06 1.881E-03
ETOT 3 -9.8813215159837 -2.582E-10 7.233E-09 1.477E-08 9.696E-07 1.881E-03
ETOT 4 -9.8813215159898 -6.063E-12 9.005E-09 1.426E-10 1.121E-07 1.881E-03
ETOT 5 -9.8813215159898 -4.974E-14 6.273E-09 1.083E-11 2.131E-08 1.881E-03
ETOT 6 -9.8813215159899 -1.119E-13 8.260E-09 1.027E-13 2.798E-09 1.881E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.798E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50476651E-04 sigma(3 2)= -2.29650160E-07
sigma(2 2)= 4.50225344E-04 sigma(3 1)= 8.51668738E-08
sigma(3 3)= 4.50823931E-04 sigma(2 1)= -2.76908668E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -1.119E-13, res2: 1.027E-13, residm: 8.260E-09, diffor: 2.798E-09, }
etotal : -9.88132152E+00
entropy : 0.00000000E+00
fermie : 3.76673617E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50476651E-04, -2.76908668E-07, 8.51668738E-08, ]
- [ -2.76908668E-07, 4.50225344E-04, -2.29650160E-07, ]
- [ 8.51668738E-08, -2.29650160E-07, 4.50823931E-04, ]
pressure_GPa: -1.3254E+01
xred :
- [ 1.1181E-02, 4.0876E-03, 2.7325E-03, Al]
- [ 5.0959E-01, 5.0723E-01, -1.4349E-03, Al]
- [ 5.0146E-01, 1.6589E-02, 5.0350E-01, Al]
- [ -2.2306E-03, 5.0509E-01, 4.9902E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.68610632E-04, 3.12175380E-04, 1.01049142E-04, ]
- [ 7.85683065E-04, -9.61844071E-04, -4.19782398E-04, ]
- [ -2.40202379E-04, 1.88077505E-03, 4.40630100E-04, ]
- [ -1.11409132E-03, -1.23110636E-03, -1.21896844E-04, ]
force_length_stats: {min: 6.56492535E-04, max: 1.94657824E-03, mean: 1.39472097E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77319626
2 2.00000 0.77781706
3 2.00000 0.77244167
4 2.00000 0.78704058
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.00625785531593E-01 3.67883426189933E-02 2.45923784290075E-02
4.58634489796792E+00 4.56508131009108E+00 -1.29139729654986E-02
4.51310498083875E+00 1.49299883803947E-01 4.53152988810926E+00
-2.00756643382615E-02 4.54583046348597E+00 4.49120770642723E+00
Reduced coordinates (xred)
1.11806428368437E-02 4.08759362433259E-03 2.73248649211195E-03
5.09593877551991E-01 5.07231256676787E-01 -1.43488588505540E-03
5.01456108982083E-01 1.65888759782163E-02 5.03503320901029E-01
-2.23062937091795E-03 5.05092273720664E-01 4.99023078491914E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.88078E-03 8.51982E-04 (free atoms)
5.68610632472204E-04 3.12175380088515E-04 1.01049142188385E-04
7.85683065028453E-04 -9.61844071298977E-04 -4.19782397868410E-04
-2.40202378904511E-04 1.88077505055106E-03 4.40630099914125E-04
-1.11409131859615E-03 -1.23110635934059E-03 -1.21896844234100E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.11749569224983E-03 -2.80957842079663E-03 -9.09442279695469E-04
-7.07114758525608E-03 8.65659664169079E-03 3.77804158081569E-03
2.16182141014060E-03 -1.69269754549595E-02 -3.96567089922712E-03
1.00268218673653E-02 1.10799572340654E-02 1.09707159810690E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.50585E-05 2.94957E-05 (free atoms)
4.16803931032549E-05 3.63439722482265E-05 3.02468427507885E-05
5.71974028954245E-06 -1.17840667225947E-05 -2.83434441509929E-05
1.76583296015592E-05 -2.14668851237530E-05 1.44655330098324E-05
-6.50584629943566E-05 -3.09302040187878E-06 -1.63689316096280E-05
Kinetic energy of ions (ekin) [Ha]= 2.56740987940867E-04
Total energy (etotal) [Ha]= -9.88132151598992E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.41222E-06
Relative = 1.42918E-07
--- Iteration: (1/1) Internal Cycle: ( 9/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 9, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813424195809 -9.881E+00 4.993E-06 7.438E-03 3.715E-04 1.779E-03
ETOT 2 -9.8813454210394 -3.001E-06 2.929E-07 2.457E-04 7.804E-05 1.750E-03
ETOT 3 -9.8813455302827 -1.092E-07 2.316E-08 7.276E-06 2.050E-05 1.748E-03
ETOT 4 -9.8813455333293 -3.047E-09 2.680E-07 7.606E-08 2.886E-06 1.747E-03
ETOT 5 -9.8813455333603 -3.106E-11 1.986E-08 5.387E-09 5.212E-07 1.747E-03
ETOT 6 -9.8813455333627 -2.313E-12 1.297E-07 5.724E-11 7.126E-08 1.747E-03
ETOT 7 -9.8813455333627 -2.842E-14 1.673E-08 5.206E-13 4.836E-09 1.747E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 4.836E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50325009E-04 sigma(3 2)= -2.89904567E-07
sigma(2 2)= 4.50286191E-04 sigma(3 1)= 1.04861101E-07
sigma(3 3)= 4.50835307E-04 sigma(2 1)= -3.94145102E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 9, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -2.842E-14, res2: 5.206E-13, residm: 1.673E-08, diffor: 4.836E-09, }
etotal : -9.88134553E+00
entropy : 0.00000000E+00
fermie : 3.76724999E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50325009E-04, -3.94145102E-07, 1.04861101E-07, ]
- [ -3.94145102E-07, 4.50286191E-04, -2.89904567E-07, ]
- [ 1.04861101E-07, -2.89904567E-07, 4.50835307E-04, ]
pressure_GPa: -1.3254E+01
xred :
- [ 1.2503E-02, 5.2787E-03, 3.7566E-03, Al]
- [ 5.0963E-01, 5.0702E-01, -2.3273E-03, Al]
- [ 5.0212E-01, 1.5458E-02, 5.0391E-01, Al]
- [ -4.2479E-03, 5.0524E-01, 4.9848E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.96671911E-04, 4.75202501E-04, 2.56529484E-04, ]
- [ 9.27097352E-04, -9.99028828E-04, -5.03877278E-04, ]
- [ -1.87020417E-05, 1.74715700E-03, 4.64847605E-04, ]
- [ -1.50506722E-03, -1.22333067E-03, -2.17499811E-04, ]
force_length_stats: {min: 8.04762177E-04, max: 1.95168426E-03, mean: 1.50439199E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77378731
2 2.00000 0.77594076
3 2.00000 0.77185573
4 2.00000 0.78313335
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.12527495161182E-01 4.75083020527960E-02 3.38096444611153E-02
4.58666003808948E+00 4.56320854876115E+00 -2.09456725882857E-02
4.51904338689450E+00 1.39121357304358E-01 4.53520731366112E+00
-3.82309201451661E-02 4.54716179188169E+00 4.48634471446605E+00
Reduced coordinates (xred)
1.25030550179091E-02 5.27870022808844E-03 3.75662716234615E-03
5.09628893121053E-01 5.07023172084572E-01 -2.32729695425397E-03
5.02115931877167E-01 1.54579285893732E-02 5.03911923740124E-01
-4.24788001612957E-03 5.05240199097966E-01 4.98482746051783E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.74716E-03 9.05408E-04 (free atoms)
5.96671910611801E-04 4.75202500809223E-04 2.56529483519017E-04
9.27097352372544E-04 -9.99028828015830E-04 -5.03877277624992E-04
-1.87020417159278E-05 1.74715700215861E-03 4.64847605004458E-04
-1.50506722126842E-03 -1.22333067495200E-03 -2.17499810898483E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.37004719550621E-03 -4.27682250728301E-03 -2.30876535167116E-03
-8.34387617135290E-03 8.99125945214247E-03 4.53489549862493E-03
1.68318375443350E-04 -1.57244130194274E-02 -4.18362844504012E-03
1.35456049914158E-02 1.10099760745680E-02 1.95749829808635E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.83850E-05 2.81131E-05 (free atoms)
3.82743804697561E-05 3.44740225361962E-05 2.96415521789231E-05
1.01345044445445E-06 -6.02256162365437E-06 -2.58289217892780E-05
1.90971566132670E-05 -3.27328432629714E-05 1.18261316316306E-05
-5.83849875274775E-05 4.28138235042958E-06 -1.56387620212757E-05
Kinetic energy of ions (ekin) [Ha]= 2.33235697183235E-04
Total energy (etotal) [Ha]= -9.88134553336268E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.40174E-05
Relative =-2.43058E-06
--- Iteration: (1/1) Internal Cycle: (10/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 10, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813449877567 -9.881E+00 2.054E-08 1.304E-05 1.247E-05 1.758E-03
ETOT 2 -9.8813449930165 -5.260E-09 1.654E-08 4.264E-07 2.251E-06 1.758E-03
ETOT 3 -9.8813449932051 -1.886E-10 1.387E-08 1.104E-08 6.394E-07 1.759E-03
ETOT 4 -9.8813449932097 -4.590E-12 1.323E-08 1.121E-10 8.052E-08 1.759E-03
ETOT 5 -9.8813449932097 -1.599E-14 1.194E-08 7.993E-12 1.446E-08 1.759E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.446E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50331997E-04 sigma(3 2)= -2.88921185E-07
sigma(2 2)= 4.50281857E-04 sigma(3 1)= 1.04274850E-07
sigma(3 3)= 4.50836271E-04 sigma(2 1)= -3.91601133E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 10, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -1.599E-14, res2: 7.993E-12, residm: 1.194E-08, diffor: 1.446E-08, }
etotal : -9.88134499E+00
entropy : 0.00000000E+00
fermie : 3.76723992E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50331997E-04, -3.91601133E-07, 1.04274850E-07, ]
- [ -3.91601133E-07, 4.50281857E-04, -2.88921185E-07, ]
- [ 1.04274850E-07, -2.88921185E-07, 4.50836271E-04, ]
pressure_GPa: -1.3254E+01
xred :
- [ 1.2452E-02, 5.2323E-03, 3.7154E-03, Al]
- [ 5.0964E-01, 5.0702E-01, -2.2939E-03, Al]
- [ 5.0209E-01, 1.5521E-02, 5.0390E-01, Al]
- [ -4.1755E-03, 5.0522E-01, 4.9850E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.94535442E-04, 4.72735579E-04, 2.49782851E-04, ]
- [ 9.23700799E-04, -1.00243551E-03, -5.01273180E-04, ]
- [ -2.65691336E-05, 1.75859996E-03, 4.64745574E-04, ]
- [ -1.49166711E-03, -1.22890003E-03, -2.13255245E-04, ]
force_length_stats: {min: 7.99589140E-04, max: 1.94441350E-03, mean: 1.50388456E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77379146
2 2.00000 0.77593982
3 2.00000 0.77250028
4 2.00000 0.78313665
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.12069751125218E-01 4.70910917655922E-02 3.34389021483213E-02
4.58671992582556E+00 4.56320905422188E+00 -2.06447687751233E-02
4.51878999155620E+00 1.39691203430984E-01 4.53508804174867E+00
-3.75796685069764E-02 4.54700865058154E+00 4.48653382487813E+00
Reduced coordinates (xred)
1.24521945694687E-02 5.23234352951025E-03 3.71543357203570E-03
5.09635547313951E-01 5.07023228246876E-01 -2.29386319723592E-03
5.02087776839577E-01 1.55212448256649E-02 5.03898671305408E-01
-4.17551872299738E-03 5.05223183397949E-01 4.98503758319792E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.75860E-03 9.05485E-04 (free atoms)
5.94535441990384E-04 4.72735578760907E-04 2.49782851392626E-04
9.23700799049887E-04 -1.00243550728134E-03 -5.01273179967730E-04
-2.65691336117805E-05 1.75859996301241E-03 4.64745573877696E-04
-1.49166710742849E-03 -1.22890003449198E-03 -2.13255245302592E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.35081897791346E-03 -4.25462020884817E-03 -2.24804566253363E-03
-8.31330719144898E-03 9.02191956553208E-03 4.51145861970957E-03
2.39122202506024E-04 -1.58273996671117E-02 -4.18271016489927E-03
1.34250039668564E-02 1.10601003104278E-02 1.91929720772333E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.93695E-05 2.68169E-05 (free atoms)
3.47002790556447E-05 3.16275303519235E-05 2.81049248071628E-05
-4.53991967269433E-06 -3.83175467239413E-08 -2.28106659296189E-05
1.92091829925130E-05 -4.31984210805811E-05 9.04166590960726E-06
-4.93695423754634E-05 1.16092082753816E-05 -1.43359247871512E-05
Kinetic energy of ions (ekin) [Ha]= 2.12223720193174E-04
Total energy (etotal) [Ha]= -9.88134499320972E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 5.40153E-07
Relative = 5.46639E-08
--- Iteration: (1/1) Internal Cycle: (11/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 11, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813683865697 -9.881E+00 5.698E-07 2.312E-03 2.157E-04 1.757E-03
ETOT 2 -9.8813693229268 -9.364E-07 3.138E-07 7.912E-05 4.574E-05 1.735E-03
ETOT 3 -9.8813693585552 -3.563E-08 6.415E-09 2.446E-06 1.212E-05 1.738E-03
ETOT 4 -9.8813693595808 -1.026E-09 6.579E-08 2.331E-08 1.616E-06 1.737E-03
ETOT 5 -9.8813693595902 -9.427E-12 5.089E-09 1.638E-09 2.793E-07 1.737E-03
ETOT 6 -9.8813693595909 -7.478E-13 3.610E-08 1.632E-11 3.359E-08 1.737E-03
ETOT 7 -9.8813693595909 2.665E-14 4.211E-09 1.584E-13 2.148E-09 1.737E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.148E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50237154E-04 sigma(3 2)= -3.35700329E-07
sigma(2 2)= 4.50299428E-04 sigma(3 1)= 1.22587379E-07
sigma(3 3)= 4.50846067E-04 sigma(2 1)= -4.62115245E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: 2.665E-14, res2: 1.584E-13, residm: 4.211E-09, diffor: 2.148E-09, }
etotal : -9.88136936E+00
entropy : 0.00000000E+00
fermie : 3.76777036E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50237154E-04, -4.62115245E-07, 1.22587379E-07, ]
- [ -4.62115245E-07, 4.50299428E-04, -3.35700329E-07, ]
- [ 1.22587379E-07, -3.35700329E-07, 4.50846067E-04, ]
pressure_GPa: -1.3253E+01
xred :
- [ 1.3173E-02, 5.8773E-03, 4.2583E-03, Al]
- [ 5.0972E-01, 5.0684E-01, -2.7875E-03, Al]
- [ 5.0242E-01, 1.5068E-02, 5.0414E-01, Al]
- [ -5.3163E-03, 5.0521E-01, 4.9821E-01, Al]
cartesian_forces: # hartree/bohr
- [ 6.01800065E-04, 5.92645153E-04, 3.27985277E-04, ]
- [ 1.01651048E-03, -1.06233457E-03, -5.51934894E-04, ]
- [ 9.91036191E-05, 1.73718800E-03, 4.84696832E-04, ]
- [ -1.71741416E-03, -1.26749859E-03, -2.60747215E-04, ]
force_length_stats: {min: 9.06071707E-04, max: 2.15036117E-03, mean: 1.60829900E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77572120
2 2.00000 0.77401817
3 2.00000 0.77188012
4 2.00000 0.78376988
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.18559818712928E-01 5.28958436274074E-02 3.83247313883190E-02
4.58747272818187E+00 4.56159950453169E+00 -2.50877619459949E-02
4.52181378885051E+00 1.35608535085385E-01 4.53727470966578E+00
-4.78463357453098E-02 4.54689611675551E+00 4.48390432089189E+00
Reduced coordinates (xred)
1.31733131903253E-02 5.87731595860083E-03 4.25830348759100E-03
5.09719192020207E-01 5.06844389392410E-01 -2.78752910511055E-03
5.02423754316724E-01 1.50676150094872E-02 5.04141634407309E-01
-5.31625952725664E-03 5.05210679639502E-01 4.98211591210210E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73719E-03 9.64973E-04 (free atoms)
6.01800065246002E-04 5.92645153006492E-04 3.27985277177163E-04
1.01651047603987E-03 -1.06233456648295E-03 -5.51934893635367E-04
9.91036190663924E-05 1.73718800279238E-03 4.84696831670202E-04
-1.71741416035227E-03 -1.26749858931592E-03 -2.60747215211998E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.41620058721402E-03 -5.33380637705842E-03 -2.95186749459447E-03
-9.14859428435887E-03 9.56101109834659E-03 4.96741404271830E-03
-8.91932571597531E-04 -1.56346920251314E-02 -4.36227148503182E-03
1.54567274431704E-02 1.14074873038433E-02 2.34672493690798E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.43168E-05 2.94676E-05 (free atoms)
4.06578201757342E-05 3.63645762040074E-05 3.06078733332977E-05
4.71602220114307E-06 -1.00832203953635E-05 -2.78336727533299E-05
1.89429470461960E-05 -2.55763739266559E-05 1.36986479349122E-05
-6.43167894230732E-05 -7.04981881988009E-07 -1.64728485148800E-05
Kinetic energy of ions (ekin) [Ha]= 2.56251585426000E-04
Total energy (etotal) [Ha]= -9.88136935959090E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.43664E-05
Relative =-2.46589E-06
--- Iteration: (1/1) Internal Cycle: (12/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 12, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8813296941763 -9.881E+00 9.908E-07 4.363E-03 3.041E-04 1.671E-03
ETOT 2 -9.8813314557905 -1.762E-06 5.149E-07 1.528E-04 5.545E-05 1.706E-03
ETOT 3 -9.8813315247196 -6.893E-08 7.355E-09 4.305E-06 1.691E-05 1.698E-03
ETOT 4 -9.8813315265062 -1.787E-09 1.731E-07 3.690E-08 1.851E-06 1.699E-03
ETOT 5 -9.8813315265208 -1.452E-11 1.136E-09 2.762E-09 3.305E-07 1.699E-03
ETOT 6 -9.8813315265219 -1.165E-12 3.749E-08 2.397E-11 3.739E-08 1.699E-03
ETOT 7 -9.8813315265220 -4.441E-14 1.088E-09 2.536E-13 2.501E-09 1.699E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.501E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50354850E-04 sigma(3 2)= -2.60950791E-07
sigma(2 2)= 4.50296455E-04 sigma(3 1)= 9.57872037E-08
sigma(3 3)= 4.50821045E-04 sigma(2 1)= -3.52403736E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -4.441E-14, res2: 2.536E-13, residm: 1.088E-09, diffor: 2.501E-09, }
etotal : -9.88133153E+00
entropy : 0.00000000E+00
fermie : 3.76693488E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50354850E-04, -3.52403736E-07, 9.57872037E-08, ]
- [ -3.52403736E-07, 4.50296455E-04, -2.60950791E-07, ]
- [ 9.57872037E-08, -2.60950791E-07, 4.50821045E-04, ]
pressure_GPa: -1.3254E+01
xred :
- [ 1.2234E-02, 5.0322E-03, 3.5632E-03, Al]
- [ 5.0952E-01, 5.0716E-01, -2.1313E-03, Al]
- [ 5.0200E-01, 1.5457E-02, 5.0380E-01, Al]
- [ -3.7579E-03, 5.0535E-01, 4.9859E-01, Al]
cartesian_forces: # hartree/bohr
- [ 6.06991842E-04, 3.94435269E-04, 2.32691138E-04, ]
- [ 8.69933472E-04, -9.32333300E-04, -4.79530783E-04, ]
- [ -7.65947375E-05, 1.69903757E-03, 4.50519041E-04, ]
- [ -1.40033058E-03, -1.16113954E-03, -2.03679396E-04, ]
force_length_stats: {min: 7.60370596E-04, max: 1.83047973E-03, mean: 1.42815371E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77315710
2 2.00000 0.77590972
3 2.00000 0.77118285
4 2.00000 0.78378821
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.10107653195599E-01 4.52896266707398E-02 3.20688412041666E-02
4.58568205097341E+00 4.56447716922561E+00 -1.91817636145357E-02
4.51803098668945E+00 1.39114611511267E-01 4.53418565311638E+00
-3.38206908584633E-02 4.54811859259238E+00 4.48734326929398E+00
Reduced coordinates (xred)
1.22341836883999E-02 5.03218074119331E-03 3.56320457824073E-03
5.09520227885934E-01 5.07164129913956E-01 -2.13130706828174E-03
5.02003442965495E-01 1.54571790568075E-02 5.03798405901820E-01
-3.75785453982925E-03 5.05346510288043E-01 4.98593696588220E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.69904E-03 8.60250E-04 (free atoms)
6.06991841826419E-04 3.94435268710403E-04 2.32691137953631E-04
8.69933472203202E-04 -9.32333299907274E-04 -4.79530783007608E-04
-7.65947375195866E-05 1.69903756842845E-03 4.50519040934794E-04
-1.40033057651003E-03 -1.16113953723157E-03 -2.03679395880818E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.46292657643777E-03 -3.54991741839362E-03 -2.09422024158268E-03
-7.82940124982882E-03 8.39099969916547E-03 4.31577704706847E-03
6.89352637676279E-04 -1.52913381158560E-02 -4.05467136841315E-03
1.26029751885903E-02 1.04502558350842E-02 1.83311456292736E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.18465E-05 3.17493E-05 (free atoms)
4.32963265009252E-05 3.89629441256896E-05 3.20458778772947E-05
9.17276701647942E-06 -1.47408743821383E-05 -3.02535523646013E-05
1.93774526916035E-05 -1.79599215563158E-05 1.58237318789280E-05
-7.18465462090082E-05 -6.26214818723549E-06 -1.76160573916214E-05
Kinetic energy of ions (ekin) [Ha]= 2.97472593140499E-04
Total energy (etotal) [Ha]= -9.88133152652197E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 3.78331E-05
Relative = 3.82873E-06
--- Iteration: (1/1) Internal Cycle: (13/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 13, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8814284971107 -9.881E+00 3.196E-06 2.311E-02 7.368E-04 2.137E-03
ETOT 2 -9.8814378398214 -9.343E-06 1.413E-06 8.281E-04 1.545E-04 2.125E-03
ETOT 3 -9.8814382183607 -3.785E-07 1.571E-08 2.987E-05 4.170E-05 2.167E-03
ETOT 4 -9.8814382309418 -1.258E-08 1.852E-07 2.331E-07 5.207E-06 2.166E-03
ETOT 5 -9.8814382310327 -9.087E-11 6.092E-09 1.463E-08 7.980E-07 2.167E-03
ETOT 6 -9.8814382310390 -6.287E-12 9.762E-08 1.605E-10 7.535E-08 2.167E-03
ETOT 7 -9.8814382310391 -7.105E-14 3.829E-09 1.851E-12 4.896E-09 2.167E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 4.896E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50033731E-04 sigma(3 2)= -4.60338259E-07
sigma(2 2)= 4.50302545E-04 sigma(3 1)= 1.72848627E-07
sigma(3 3)= 4.50878483E-04 sigma(2 1)= -6.23964134E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 13, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -7.105E-14, res2: 1.851E-12, residm: 3.829E-09, diffor: 4.896E-09, }
etotal : -9.88143823E+00
entropy : 0.00000000E+00
fermie : 3.76928942E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50033731E-04, -6.23964134E-07, 1.72848627E-07, ]
- [ -6.23964134E-07, 4.50302545E-04, -4.60338259E-07, ]
- [ 1.72848627E-07, -4.60338259E-07, 4.50878483E-04, ]
pressure_GPa: -1.3251E+01
xred :
- [ 1.4507E-02, 7.0759E-03, 5.2434E-03, Al]
- [ 5.1001E-01, 5.0638E-01, -3.7196E-03, Al]
- [ 5.0302E-01, 1.4530E-02, 5.0463E-01, Al]
- [ -7.5317E-03, 5.0501E-01, 4.9767E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.94236537E-04, 8.76129325E-04, 4.62290368E-04, ]
- [ 1.22456359E-03, -1.24979062E-03, -6.53914802E-04, ]
- [ 3.48055514E-04, 1.79489442E-03, 5.33301545E-04, ]
- [ -2.16685565E-03, -1.42123313E-03, -3.41677111E-04, ]
force_length_stats: {min: 1.15517619E-03, max: 2.61379231E-03, mean: 1.88535311E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77388290
2 2.00000 0.77538529
3 2.00000 0.77196566
4 2.00000 0.78184835
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.30558785042655E-01 6.36831490571250E-02 4.71904933853024E-02
4.59006720695795E+00 4.55746300985664E+00 -3.34760208096145E-02
4.52715937211702E+00 1.30769022909999E-01 4.54167619006469E+00
-6.77853641176226E-02 4.54508481817623E+00 4.47902533735962E+00
Reduced coordinates (xred)
1.45065316714061E-02 7.07590545079167E-03 5.24338815392249E-03
5.10007467439772E-01 5.06384778872960E-01 -3.71955786773495E-03
5.03017708013002E-01 1.45298914344443E-02 5.04630687784965E-01
-7.53170712418029E-03 5.05009424241803E-01 4.97669481928847E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.16686E-03 1.12852E-03 (free atoms)
5.94236537179967E-04 8.76129324975795E-04 4.62290367591873E-04
1.22456359481103E-03 -1.24979062010562E-03 -6.53914802261136E-04
3.48055513972071E-04 1.79489442055438E-03 5.33301545422146E-04
-2.16685564596307E-03 -1.42123312542455E-03 -3.41677110752883E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.34812883461970E-03 -7.88516392478215E-03 -4.16061330832685E-03
-1.10210723532993E-02 1.12481155809506E-02 5.88523322035023E-03
-3.13249962574864E-03 -1.61540497849894E-02 -4.79971390879932E-03
1.95017008136676E-02 1.27910981288210E-02 3.07509399677594E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.20564E-05 3.18172E-05 (free atoms)
4.33873059526059E-05 3.90220643675083E-05 3.20807549723118E-05
9.30315768212919E-06 -1.48806178952537E-05 -3.03254272147982E-05
1.93659722288675E-05 -1.77052599682862E-05 1.58912582812477E-05
-7.20564358636026E-05 -6.43618650396843E-06 -1.76465860387613E-05
Kinetic energy of ions (ekin) [Ha]= 2.98745006611898E-04
Total energy (etotal) [Ha]= -9.88143823103906E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.06705E-04
Relative =-1.07985E-05
--- Iteration: (1/1) Internal Cycle: (14/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 14, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8814284945354 -9.881E+00 5.878E-08 1.616E-04 5.574E-05 2.111E-03
ETOT 2 -9.8814285597475 -6.521E-08 1.981E-08 5.488E-06 9.925E-06 2.111E-03
ETOT 3 -9.8814285622031 -2.456E-09 8.990E-10 1.408E-07 3.067E-06 2.108E-03
ETOT 4 -9.8814285622612 -5.810E-11 1.315E-08 1.315E-09 3.338E-07 2.108E-03
ETOT 5 -9.8814285622617 -4.992E-13 6.673E-10 1.019E-10 6.397E-08 2.108E-03
ETOT 6 -9.8814285622617 -1.243E-14 8.594E-09 8.743E-13 8.067E-09 2.108E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.067E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.50064164E-04 sigma(3 2)= -4.43834998E-07
sigma(2 2)= 4.50300403E-04 sigma(3 1)= 1.65540195E-07
sigma(3 3)= 4.50875751E-04 sigma(2 1)= -6.03773006E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 14, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -1.243E-14, res2: 8.743E-13, residm: 8.594E-09, diffor: 8.067E-09, }
etotal : -9.88142856E+00
entropy : 0.00000000E+00
fermie : 3.76907759E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.50064164E-04, -6.03773006E-07, 1.65540195E-07, ]
- [ -6.03773006E-07, 4.50300403E-04, -4.43834998E-07, ]
- [ 1.65540195E-07, -4.43834998E-07, 4.50875751E-04, ]
pressure_GPa: -1.3252E+01
xred :
- [ 1.4324E-02, 6.9142E-03, 5.1085E-03, Al]
- [ 5.0998E-01, 5.0644E-01, -3.5937E-03, Al]
- [ 5.0294E-01, 1.4620E-02, 5.0457E-01, Al]
- [ -7.2372E-03, 5.0503E-01, 4.9774E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.93451738E-04, 8.41358649E-04, 4.43579313E-04, ]
- [ 1.19897703E-03, -1.22883613E-03, -6.40564525E-04, ]
- [ 3.15804473E-04, 1.79268221E-03, 5.27307622E-04, ]
- [ -2.10823324E-03, -1.40520474E-03, -3.30322411E-04, ]
force_length_stats: {min: 1.12108517E-03, max: 2.55506568E-03, mean: 1.85093356E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77386016
2 2.00000 0.77537935
3 2.00000 0.77324108
4 2.00000 0.78248719
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.28915032775304E-01 6.22276349235004E-02 4.59766287527108E-02
4.58978815127874E+00 4.55795679351229E+00 -3.23430858761464E-02
4.52643122198749E+00 1.31576098728901E-01 4.54109525825085E+00
-6.51344060415308E-02 4.54523947283530E+00 4.47968719887258E+00
Reduced coordinates (xred)
1.43238925305893E-02 6.91418165816671E-03 5.10851430585676E-03
5.09976461253193E-01 5.06439643723588E-01 -3.59367620846071E-03
5.02936802443054E-01 1.46195665254334E-02 5.04566139805651E-01
-7.23715622683675E-03 5.05026608092812E-01 4.97743022096953E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.10823E-03 1.10810E-03 (free atoms)
5.93451737549926E-04 8.41358649425003E-04 4.43579313418792E-04
1.19897703026041E-03 -1.22883612637658E-03 -6.40564525068143E-04
3.15804472884048E-04 1.79268221335030E-03 5.27307622359265E-04
-2.10823324069439E-03 -1.40520473639872E-03 -3.30322410709914E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.34106563794933E-03 -7.57222784482503E-03 -3.99221382076913E-03
-1.07907932723437E-02 1.10595251373892E-02 5.76508072561329E-03
-2.84224025595643E-03 -1.61341399201527E-02 -4.74576860123339E-03
1.89740991662495E-02 1.26468426275885E-02 2.97290169638923E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.83204E-05 3.05915E-05 (free atoms)
4.23627485014792E-05 3.75114793194828E-05 3.12836935143475E-05
7.19181703418420E-06 -1.27257818795247E-05 -2.91979750284380E-05
1.87658696637541E-05 -2.07999408529249E-05 1.49717623602250E-05
-6.83204351994175E-05 -3.98575658703315E-06 -1.70574808461345E-05
Kinetic energy of ions (ekin) [Ha]= 2.76171215670060E-04
Total energy (etotal) [Ha]= -9.88142856226169E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 9.66878E-06
Relative = 9.78479E-07
--- Iteration: (1/1) Internal Cycle: (15/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 15, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8814810641370 -9.881E+00 2.674E-07 3.511E-03 2.758E-04 2.384E-03
ETOT 2 -9.8814824933469 -1.429E-06 1.440E-07 1.308E-04 5.882E-05 2.377E-03
ETOT 3 -9.8814825539874 -6.064E-08 2.384E-09 4.410E-06 1.593E-05 2.393E-03
ETOT 4 -9.8814825558317 -1.844E-09 4.346E-08 3.204E-08 1.815E-06 2.393E-03
ETOT 5 -9.8814825558438 -1.209E-11 8.929E-10 1.855E-09 2.726E-07 2.393E-03
ETOT 6 -9.8814825558446 -7.638E-13 1.444E-08 2.030E-11 2.153E-08 2.393E-03
ETOT 7 -9.8814825558446 -2.309E-14 4.793E-10 2.436E-13 1.295E-09 2.393E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.295E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.49928121E-04 sigma(3 2)= -5.41047078E-07
sigma(2 2)= 4.50287747E-04 sigma(3 1)= 2.04155462E-07
sigma(3 3)= 4.50906037E-04 sigma(2 1)= -7.22188080E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 15, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -2.309E-14, res2: 2.436E-13, residm: 4.793E-10, diffor: 1.295E-09, }
etotal : -9.88148256E+00
entropy : 0.00000000E+00
fermie : 3.77028124E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.49928121E-04, -7.22188080E-07, 2.04155462E-07, ]
- [ -7.22188080E-07, 4.50287747E-04, -5.41047078E-07, ]
- [ 2.04155462E-07, -5.41047078E-07, 4.50906037E-04, ]
pressure_GPa: -1.3250E+01
xred :
- [ 1.5106E-02, 7.6366E-03, 5.6862E-03, Al]
- [ 5.1021E-01, 5.0610E-01, -4.1546E-03, Al]
- [ 5.0329E-01, 1.4436E-02, 5.0487E-01, Al]
- [ -8.6082E-03, 5.0482E-01, 4.9742E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.74790371E-04, 1.03996995E-03, 5.19206291E-04, ]
- [ 1.34295114E-03, -1.37661351E-03, -7.03922521E-04, ]
- [ 4.75597505E-04, 1.87186898E-03, 5.60611262E-04, ]
- [ -2.39333902E-03, -1.53522542E-03, -3.75895032E-04, ]
force_length_stats: {min: 1.29672535E-03, max: 2.86815024E-03, mean: 2.05597137E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77259037
2 2.00000 0.77540310
3 2.00000 0.77336061
4 2.00000 0.77995634
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.35949569801505E-01 6.87294535659106E-02 5.11760416517706E-02
4.59193107742312E+00 4.55493610098819E+00 -3.73915583962972E-02
4.52959309604698E+00 1.29922461877993E-01 4.54385572071610E+00
-7.74737432716038E-02 4.54341198356790E+00 4.47677579602843E+00
Reduced coordinates (xred)
1.51055077557227E-02 7.63660595176784E-03 5.68622685019673E-03
5.10214564158124E-01 5.06104011220910E-01 -4.15461759958857E-03
5.03288121782998E-01 1.44358290975548E-02 5.04872857857344E-01
-8.60819369684486E-03 5.04823553729767E-01 4.97419532892047E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.39334E-03 1.22971E-03 (free atoms)
5.74790370707659E-04 1.03996994960298E-03 5.19206291085122E-04
1.34295114439390E-03 -1.37661350817684E-03 -7.03922520882198E-04
4.75597504728225E-04 1.87186897624283E-03 5.60611262094272E-04
-2.39333901982979E-03 -1.53522541766897E-03 -3.75895032297195E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.17311333636893E-03 -9.35972954642684E-03 -4.67285661976610E-03
-1.20865602995451E-02 1.23895215735915E-02 6.33530268793978E-03
-4.28037754255402E-03 -1.68468207861854E-02 -5.04550135884844E-03
2.15400511784681E-02 1.38170287590207E-02 3.38305529067476E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.01498E-05 3.46978E-05 (free atoms)
4.56926235951581E-05 4.22323673619344E-05 3.37726300434113E-05
1.39193122934281E-05 -1.96208174022574E-05 -3.27922013537745E-05
2.05378578174504E-05 -1.07411484096488E-05 1.79305008848610E-05
-8.01497937060367E-05 -1.18704015500282E-05 -1.89109295744978E-05
Kinetic energy of ions (ekin) [Ha]= 3.55288695365617E-04
Total energy (etotal) [Ha]= -9.88148255584460E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.39936E-05
Relative =-5.46413E-06
--- Iteration: (1/1) Internal Cycle: (16/16)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 16, }
solver: {iscf: 7, nstep: 30, nline: 5, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.8815069679695 -9.882E+00 4.512E-08 6.179E-04 1.130E-04 2.506E-03
ETOT 2 -9.8815072204724 -2.525E-07 3.019E-08 2.354E-05 2.419E-05 2.503E-03
ETOT 3 -9.8815072314829 -1.101E-08 8.476E-10 7.568E-07 6.599E-06 2.509E-03
ETOT 4 -9.8815072317975 -3.147E-10 2.053E-08 5.307E-09 7.000E-07 2.509E-03
ETOT 5 -9.8815072317995 -1.904E-12 6.198E-10 2.838E-10 1.039E-07 2.510E-03
ETOT 6 -9.8815072317996 -1.208E-13 1.860E-08 3.159E-12 7.206E-09 2.510E-03
ETOT 7 -9.8815072317996 -6.750E-14 5.496E-10 3.930E-14 4.100E-10 2.510E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 4.100E-10 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.49871656E-04 sigma(3 2)= -5.85772160E-07
sigma(2 2)= 4.50278519E-04 sigma(3 1)= 2.21502003E-07
sigma(3 3)= 4.50921891E-04 sigma(2 1)= -7.75487865E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 16, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.2900000E+02
convergence: {deltae: -6.750E-14, res2: 3.930E-14, residm: 5.496E-10, diffor: 4.100E-10, }
etotal : -9.88150723E+00
entropy : 0.00000000E+00
fermie : 3.77083560E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.49871656E-04, -7.75487865E-07, 2.21502003E-07, ]
- [ -7.75487865E-07, 4.50278519E-04, -5.85772160E-07, ]
- [ 2.21502003E-07, -5.85772160E-07, 4.50921891E-04, ]
pressure_GPa: -1.3250E+01
xred :
- [ 1.5404E-02, 7.9214E-03, 5.9085E-03, Al]
- [ 5.1033E-01, 5.0596E-01, -4.3740E-03, Al]
- [ 5.0343E-01, 1.4401E-02, 5.0500E-01, Al]
- [ -9.1562E-03, 5.0472E-01, 4.9729E-01, Al]
cartesian_forces: # hartree/bohr
- [ 5.62844938E-04, 1.12571403E-03, 5.47508511E-04, ]
- [ 1.40504073E-03, -1.44419110E-03, -7.29104745E-04, ]
- [ 5.41638138E-04, 1.91494202E-03, 5.74585347E-04, ]
- [ -2.50952381E-03, -1.59646495E-03, -3.92989114E-04, ]
force_length_stats: {min: 1.37251305E-03, max: 3.00014175E-03, mean: 2.14669319E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.77389297
2 2.00000 0.77605040
3 2.00000 0.77339644
4 2.00000 0.77801595
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.38635713006170E-01 7.12929863502393E-02 5.31764310259723E-02
4.59293486940537E+00 4.55360317906495E+00 -3.93656124878351E-02
4.53083496893232E+00 1.29609830309619E-01 4.54496302893779E+00
-8.24055513438599E-02 4.54249400427518E+00 4.47564215252407E+00
Reduced coordinates (xred)
1.54039681117967E-02 7.92144292780436E-03 5.90849233621915E-03
5.10326096600596E-01 5.05955908784995E-01 -4.37395694309279E-03
5.03426107659146E-01 1.44010922566243E-02 5.04995892104199E-01
-9.15617237153999E-03 5.04721556030576E-01 4.97293572502674E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.50952E-03 1.28344E-03 (free atoms)
5.62844937610176E-04 1.12571403276021E-03 5.47508511357994E-04
1.40504073221746E-03 -1.44419110064281E-03 -7.29104744697253E-04
5.41638138248433E-04 1.91494201897080E-03 5.74585346968340E-04
-2.50952380807607E-03 -1.59646495108820E-03 -3.92989113629082E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.06560443849158E-03 -1.01314262948419E-02 -4.92757660222195E-03
-1.26453665899572E-02 1.29977199057853E-02 6.56194270227528E-03
-4.87474324423590E-03 -1.72344781707372E-02 -5.17126812271506E-03
2.25857142726846E-02 1.43681845597938E-02 3.53690202266173E-03
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.68445E-05 3.72805E-05 (free atoms)
4.73004307521352E-05 4.51413776954831E-05 3.52249570713093E-05
1.76758234868374E-05 -2.34714891664924E-05 -3.47612177547250E-05
2.18682020801789E-05 -5.50514500684058E-06 1.94986461520954E-05
-8.68444563191515E-05 -1.61647435221501E-05 -1.99623854686797E-05
Kinetic energy of ions (ekin) [Ha]= 4.10149108056976E-04
Total energy (etotal) [Ha]= -9.88150723179964E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.46760E-05
Relative =-2.49719E-06
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 68.585E-12; max= 54.957E-11
reduced coordinates (array xred) for 4 atoms
0.015403968112 0.007921442928 0.005908492336
0.510326096601 0.505955908785 -0.004373956943
0.503426107659 0.014401092257 0.504995892104
-0.009156172372 0.504721556031 0.497293572503
rms dE/dt= 1.1551E-02; max dE/dt= 2.2586E-02; dE/dt below (all hartree)
1 -0.005065603560 -0.010131423993 -0.004927575417
2 -0.012645365712 0.012997722207 0.006561943888
3 -0.004874742366 -0.017234475869 -0.005171266937
4 0.022585715151 0.014368186861 0.003536903208
cartesian coordinates (angstrom) at end:
1 0.07336285961949 0.03772662350886 0.02813975533310
2 2.43047645342761 2.40966301932414 -0.02083138493075
3 2.39761460144156 0.06858656820907 2.40509084879805
4 -0.04360713963246 2.40378429721915 2.36840782092042
cartesian forces (hartree/bohr) at end:
1 0.00056284493761 0.00112571403276 0.00054750851136
2 0.00140504073222 -0.00144419110064 -0.00072910474470
3 0.00054163813825 0.00191494201897 0.00057458534697
4 -0.00250952380808 -0.00159646495109 -0.00039298911363
frms,max,avg= 1.2834390E-03 2.5095238E-03 -9.760E-11 -2.557E-10 -1.317E-10 h/b
cartesian forces (eV/Angstrom) at end:
1 0.02894264794921 0.05788653812897 0.02815401726933
2 0.07225009331974 -0.07426328603890 -0.03749207025557
3 0.02785215057233 0.09847026950896 0.02954636402113
4 -0.12904489184128 -0.08209352159903 -0.02020831103489
frms,max,avg= 6.5997079E-02 1.2904489E-01 -5.019E-09 -1.315E-08 -6.772E-09 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t03o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.03771 Average Vxc (hartree)= -0.31223
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 13, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.01576 -0.01512 -0.01500 -0.01491 0.02606 0.02618 0.02621 0.02666
0.38656 0.38667 0.38670 0.38697 0.38706
occupation numbers for kpt# 1
1.79241 1.78689 1.78590 1.78509 1.21636 1.21417 1.21363 1.20554
0.00000 0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 1.02610 Average Vxc (eV)= -8.49609
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 13, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.42881 -0.41131 -0.40821 -0.40566 0.70910 0.71239 0.71321 0.72532
10.51880 10.52194 10.52265 10.52990 10.53237
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 1, icycle: 16, }
comment : Components of total free energy in Hartree
kinetic : 2.52490465174825E+00
hartree : 5.86769934227095E-02
xc : -4.38883116959191E+00
Ewald energy : -9.16716543380524E+00
psp_core : 1.45878253830620E-02
local_psp : -6.96160191709093E-01
non_local_psp : 1.96528586168673E+00
internal : -9.68870146286549E+00
'-kT*entropy' : -1.92805768934153E-01
total_energy : -9.88150723179964E+00
total_energy_eV : -2.68889486399866E+02
band_energy : 1.87686549827504E-02
...
rms coord change= 4.8370E-03 atom, delta coord (reduced):
1 0.006403968112 0.005921442928 0.005108492336
2 0.000326096601 -0.001044091215 -0.004393956943
3 0.003426107659 -0.005598907743 0.001995892104
4 -0.010156172372 0.000721556031 -0.002710427497
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.49871656E-04 sigma(3 2)= -5.85772160E-07
sigma(2 2)= 4.50278519E-04 sigma(3 1)= 2.21502003E-07
sigma(3 3)= 4.50921891E-04 sigma(2 1)= -7.75487865E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.3250E+01 GPa]
- sigma(1 1)= 1.32356788E+01 sigma(3 2)= -1.72340090E-02
- sigma(2 2)= 1.32476492E+01 sigma(3 1)= 6.51681282E-03
- sigma(3 3)= 1.32665778E+01 sigma(2 1)= -2.28156368E-02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
amu 2.69815390E+01
dtion 1.50000000E+03
ecut 1.20000000E+01 Hartree
ecutsm 1.00000000E+00 Hartree
enunit 2
etotal2 -9.8815072318E+00
fcart2 5.6284493761E-04 1.1257140328E-03 5.4750851136E-04
1.4050407322E-03 -1.4441911006E-03 -7.2910474470E-04
5.4163813825E-04 1.9149420190E-03 5.7458534697E-04
-2.5095238081E-03 -1.5964649511E-03 -3.9298911363E-04
- fftalg 512
ionmov 14
istwfk 9
jdtset 2
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 9.00000000E+00
P mkmem 1
natom 4
nband 13
ndtset 1
ngfft 30 30 30
nkpt 1
nline 5
nsym 1
ntypat 1
occ 1.792411 1.786892 1.785904 1.785090 1.216363 1.214170
1.213625 1.205544 0.000000 0.000000 0.000000 0.000000
0.000000
occopt 7
optforces 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
strten2 4.4987165564E-04 4.5027851948E-04 4.5092189080E-04
-5.8577215977E-07 2.2150200281E-07 -7.7548786473E-07
toldff 1.00000000E-07
tsmear 6.00000000E-02 Hartree
typat 1 1 1 1
vel 4.7300430752E-05 4.5141377695E-05 3.5224957071E-05
1.7675823487E-05 -2.3471489166E-05 -3.4761217755E-05
2.1868202080E-05 -5.5051450068E-06 1.9498646152E-05
-8.6844456319E-05 -1.6164743522E-05 -1.9962385469E-05
xangst 7.3362859619E-02 3.7726623509E-02 2.8139755333E-02
2.4304764534E+00 2.4096630193E+00 -2.0831384931E-02
2.3976146014E+00 6.8586568209E-02 2.4050908488E+00
-4.3607139632E-02 2.4037842972E+00 2.3684078209E+00
xcart 1.3863571301E-01 7.1292986350E-02 5.3176431026E-02
4.5929348694E+00 4.5536031791E+00 -3.9365612488E-02
4.5308349689E+00 1.2960983031E-01 4.5449630289E+00
-8.2405551344E-02 4.5424940043E+00 4.4756421525E+00
xred 1.5403968112E-02 7.9214429278E-03 5.9084923362E-03
5.1032609660E-01 5.0595590878E-01 -4.3739569431E-03
5.0342610766E-01 1.4401092257E-02 5.0499589210E-01
-9.1561723715E-03 5.0472155603E-01 4.9729357250E-01
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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-
- [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.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
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-
- Proc. 0 individual time (sec): cpu= 6.6 wall= 6.7
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.6 wall= 6.7
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