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abinit/tests/paral/Refs/t31_MPI10.abo

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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 19h34 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI10/paral_t31_MPI10/t31.abi
- output file -> t31_MPI10.abo
- root for input files -> t31_MPI10i
- root for output files -> t31_MPI10o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 2 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 256 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 500 mffmem = 1 mkmem = 1
mpw = 588 nfft = 216000 nkpt = 1
================================================================================
P This job should need less than 87.187 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 4.488 Mbytes ; DEN or POT disk file : 1.650 Mbytes.
================================================================================
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 = 0 iscf = 7 lmnmax = 4
lnmax = 2 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 256 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 520 mffmem = 1 mkmem = 1
mpw = 588 nfft = 216000 nkpt = 1
================================================================================
P This job should need less than 88.072 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 4.668 Mbytes ; DEN or POT disk file : 1.650 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 --------
- iomode 1
acell 1.2810000000E+01 1.2810000000E+01 1.2810000000E+01 Bohr
amu 2.69815390E+01
bandpp1 50
bandpp2 52
densfor_pred 6
ecut 6.00000000E+00 Hartree
- fftalg 512
istwfk 2
jdtset 1 2
kptopt 0
P mkmem 1
natom 256
nband1 500
nband2 520
ndtset 2
ngfft 60 60 60
nkpt 1
nline 2
- npband 10
nstep 1
nsym 1
ntypat 1
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occopt 3
optforces 1
ortalg -2
paral_kgb 1
prtden 0
prteig 0
prtvol 4
prtwf 0
rprim 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
slk_rankpp1 900
slk_rankpp2 450
spgroup 1
tolvrs 1.00000000E-03
tolwfr_diago 1.00000000E-30
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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use_gemm_nonlop 1
useylm 1
wfoptalg 114
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6.2500000000E-01 6.2500000000E-01 7.5000000000E-01
5.0000000000E-01 7.5000000000E-01 5.0000000000E-01
5.0000000000E-01 8.7500000000E-01 6.2500000000E-01
6.2500000000E-01 7.5000000000E-01 6.2500000000E-01
6.2500000000E-01 8.7500000000E-01 5.0000000000E-01
5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
5.0000000000E-01 8.7500000000E-01 8.7500000000E-01
6.2500000000E-01 7.5000000000E-01 8.7500000000E-01
6.2500000000E-01 8.7500000000E-01 7.5000000000E-01
7.5000000000E-01 5.0000000000E-01 5.0000000000E-01
7.5000000000E-01 6.2500000000E-01 6.2500000000E-01
8.7500000000E-01 5.0000000000E-01 6.2500000000E-01
8.7500000000E-01 6.2500000000E-01 5.0000000000E-01
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
7.5000000000E-01 6.2500000000E-01 8.7500000000E-01
8.7500000000E-01 5.0000000000E-01 8.7500000000E-01
8.7500000000E-01 6.2500000000E-01 7.5000000000E-01
7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
7.5000000000E-01 8.7500000000E-01 6.2500000000E-01
8.7500000000E-01 7.5000000000E-01 6.2500000000E-01
8.7500000000E-01 8.7500000000E-01 5.0000000000E-01
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
7.5000000000E-01 8.7500000000E-01 8.7500000000E-01
8.7500000000E-01 7.5000000000E-01 8.7500000000E-01
8.7500000000E-01 8.7500000000E-01 7.5000000000E-01
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 10, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 256, nkpt: 1, mband: 500, nsppol: 1, nspinor: 1, nspden: 1, mpw: 588, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 7.68000000E+02, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 25.6200000 0.0000000 0.0000000 G(1)= 0.0390320 0.0000000 0.0000000
R(2)= 0.0000000 25.6200000 0.0000000 G(2)= 0.0000000 0.0390320 0.0000000
R(3)= 0.0000000 0.0000000 25.6200000 G(3)= 0.0000000 0.0000000 0.0390320
Unit cell volume ucvol= 1.6816568E+04 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= 60 60 60
ecut(hartree)= 6.000 => boxcut(ratio)= 2.12389
--- 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
4.35590132E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 500 bands with npw= 588 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 1175.000 1175.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 2, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-03, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -609.48339080934 -6.095E+02 1.222E-03 1.279E+02 1.343E-03 1.343E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.68762633E-03 sigma(3 2)= 1.13825419E-08
sigma(2 2)= -3.68712755E-03 sigma(3 1)= 2.70222270E-07
sigma(3 3)= -3.68713991E-03 sigma(2 1)= 7.45570924E-08
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
potential residual= 1.279E+02 exceeds tolvrs= 1.000E-03
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 25.6200000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 25.6200000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 25.6200000, ]
lattice_lengths: [ 25.62000, 25.62000, 25.62000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6816568E+04
convergence: {deltae: -6.095E+02, res2: 1.279E+02, residm: 1.222E-03, diffor: 1.343E-03, }
etotal : -6.09483391E+02
entropy : 0.00000000E+00
fermie : 5.07783151E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.68762633E-03, 7.45570924E-08, 2.70222270E-07, ]
- [ 7.45570924E-08, -3.68712755E-03, 1.13825419E-08, ]
- [ 2.70222270E-07, 1.13825419E-08, -3.68713991E-03, ]
pressure_GPa: 1.0848E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 1.2500E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 0.0000E+00, 1.2500E-01, Al]
- [ 1.2500E-01, 1.2500E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Al]
- [ 0.0000E+00, 1.2500E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 0.0000E+00, 3.7500E-01, Al]
- [ 1.2500E-01, 1.2500E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 2.5000E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 3.7500E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 2.5000E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 3.7500E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 2.5000E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 3.7500E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 2.5000E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 3.7500E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 1.2500E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 0.0000E+00, 1.2500E-01, Al]
- [ 3.7500E-01, 1.2500E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 0.0000E+00, 2.5000E-01, Al]
- [ 2.5000E-01, 1.2500E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 0.0000E+00, 3.7500E-01, Al]
- [ 3.7500E-01, 1.2500E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 2.5000E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 3.7500E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 2.5000E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 3.7500E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 3.7500E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 2.5000E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 3.7500E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Al]
- [ 0.0000E+00, 1.2500E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 0.0000E+00, 6.2500E-01, Al]
- [ 1.2500E-01, 1.2500E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 7.5000E-01, Al]
- [ 0.0000E+00, 1.2500E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 0.0000E+00, 8.7500E-01, Al]
- [ 1.2500E-01, 1.2500E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 2.5000E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 3.7500E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 2.5000E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 3.7500E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 2.5000E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 3.7500E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 2.5000E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 3.7500E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 2.5000E-01, 1.2500E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 0.0000E+00, 6.2500E-01, Al]
- [ 3.7500E-01, 1.2500E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 0.0000E+00, 7.5000E-01, Al]
- [ 2.5000E-01, 1.2500E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 0.0000E+00, 8.7500E-01, Al]
- [ 3.7500E-01, 1.2500E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 2.5000E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 3.7500E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 2.5000E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 3.7500E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 2.5000E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 3.7500E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 2.5000E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 3.7500E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 6.2500E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 5.0000E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 6.2500E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 6.2500E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 5.0000E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 6.2500E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 7.5000E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 8.7500E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 7.5000E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 8.7500E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 7.5000E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 8.7500E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 7.5000E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 8.7500E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 6.2500E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 5.0000E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 6.2500E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 5.0000E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 6.2500E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 5.0000E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 6.2500E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 7.5000E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 8.7500E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 7.5000E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 8.7500E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 7.5000E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 8.7500E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 7.5000E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 8.7500E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 6.2500E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 5.0000E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 6.2500E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 6.2500E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 5.0000E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 6.2500E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 7.5000E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 8.7500E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 7.5000E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 8.7500E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 7.5000E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 8.7500E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 7.5000E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 8.7500E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 5.0000E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 6.2500E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 5.0000E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 6.2500E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 5.0000E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 6.2500E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 5.0000E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 6.2500E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 7.5000E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 8.7500E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 7.5000E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 8.7500E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 7.5000E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 8.7500E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 7.5000E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 8.7500E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 1.2500E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 0.0000E+00, 1.2500E-01, Al]
- [ 6.2500E-01, 1.2500E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 0.0000E+00, 2.5000E-01, Al]
- [ 5.0000E-01, 1.2500E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 0.0000E+00, 3.7500E-01, Al]
- [ 6.2500E-01, 1.2500E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 2.5000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 3.7500E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 2.5000E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 3.7500E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 2.5000E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 3.7500E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 2.5000E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 3.7500E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 0.0000E+00, 0.0000E+00, Al]
- [ 7.5000E-01, 1.2500E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 0.0000E+00, 1.2500E-01, Al]
- [ 8.7500E-01, 1.2500E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 0.0000E+00, 2.5000E-01, Al]
- [ 7.5000E-01, 1.2500E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 0.0000E+00, 3.7500E-01, Al]
- [ 8.7500E-01, 1.2500E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 2.5000E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 3.7500E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 2.5000E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 3.7500E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 2.5000E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 3.7500E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 2.5000E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 3.7500E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 1.2500E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 0.0000E+00, 6.2500E-01, Al]
- [ 6.2500E-01, 1.2500E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 7.5000E-01, Al]
- [ 5.0000E-01, 1.2500E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 0.0000E+00, 8.7500E-01, Al]
- [ 6.2500E-01, 1.2500E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 2.5000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 3.7500E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 2.5000E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 3.7500E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 2.5000E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 3.7500E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 2.5000E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 3.7500E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 7.5000E-01, 1.2500E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 0.0000E+00, 6.2500E-01, Al]
- [ 8.7500E-01, 1.2500E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 0.0000E+00, 7.5000E-01, Al]
- [ 7.5000E-01, 1.2500E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 0.0000E+00, 8.7500E-01, Al]
- [ 8.7500E-01, 1.2500E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 3.7500E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 2.5000E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 3.7500E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 2.5000E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 3.7500E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 2.5000E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 3.7500E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 6.2500E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 5.0000E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 6.2500E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 6.2500E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 5.0000E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 6.2500E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 7.5000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 8.7500E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 7.5000E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 8.7500E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 7.5000E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 8.7500E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 7.5000E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 8.7500E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 6.2500E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 5.0000E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 6.2500E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 5.0000E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 6.2500E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 5.0000E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 6.2500E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 7.5000E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 8.7500E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 7.5000E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 8.7500E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 7.5000E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 8.7500E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 7.5000E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 8.7500E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 6.2500E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 5.0000E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 6.2500E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 6.2500E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 5.0000E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 6.2500E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 7.5000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 8.7500E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 7.5000E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 8.7500E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 7.5000E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 8.7500E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 7.5000E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 8.7500E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 5.0000E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 6.2500E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 5.0000E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 6.2500E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 5.0000E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 6.2500E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 5.0000E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 6.2500E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 7.5000E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 8.7500E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 7.5000E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 8.7500E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 7.5000E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 8.7500E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 7.5000E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 8.7500E-01, 7.5000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -3.84479942E-04, 3.77255880E-04, 1.70809787E-04, ]
- [ 2.74154971E-04, 7.68118059E-05, -7.10014938E-04, ]
- [ 6.20605323E-05, 1.10226321E-04, 2.17083831E-04, ]
- [ 1.05287970E-04, 5.27691977E-04, 1.47204090E-04, ]
- [ -1.35188690E-04, 6.26215031E-04, 5.47675937E-04, ]
- [ -7.30032507E-04, -3.28081265E-04, 2.49683539E-05, ]
- [ -3.88554742E-04, 5.57595111E-04, 5.54232484E-04, ]
- [ 3.44984613E-04, -2.47739354E-04, 5.28286560E-04, ]
- [ -6.78063468E-04, 7.60143381E-05, -4.64566554E-05, ]
- [ 5.02481928E-04, 8.54280824E-05, 2.18042899E-04, ]
- [ -1.44712902E-04, -6.73293038E-05, 2.49519757E-04, ]
- [ 5.31076828E-05, 2.37957250E-04, 7.96362278E-05, ]
- [ 8.05209265E-05, 6.08099098E-04, -5.38353575E-06, ]
- [ -2.74439359E-04, 1.29364329E-04, -1.05625020E-04, ]
- [ 2.27013589E-04, -3.46286909E-04, 4.94688418E-04, ]
- [ -4.41662140E-04, 7.75759497E-05, -8.48517011E-04, ]
- [ 1.64401223E-04, -2.67409631E-04, -6.99989423E-05, ]
- [ -3.86025822E-04, -3.81259198E-05, -8.09332767E-05, ]
- [ -2.57344033E-04, -4.21954029E-04, -1.50794742E-04, ]
- [ -5.79724773E-05, 6.81588219E-04, -2.75142734E-04, ]
- [ -5.12211952E-05, 4.93885006E-04, 7.14845966E-06, ]
- [ -1.86640693E-05, 4.69130706E-04, 2.14315667E-04, ]
- [ 1.14216590E-04, 1.28775628E-04, 3.56497426E-04, ]
- [ -1.08809386E-04, -1.37298973E-04, 4.55002445E-04, ]
- [ 4.03476110E-04, 2.74257620E-04, -3.13019073E-04, ]
- [ -1.60474819E-04, -4.67106915E-05, 2.42279475E-04, ]
- [ -2.12706790E-04, -3.14016905E-04, 2.82393083E-04, ]
- [ -1.71430242E-04, 7.11028144E-04, -1.35399750E-04, ]
- [ -7.66530475E-05, -5.72353437E-04, 3.50665208E-04, ]
- [ -2.97688636E-04, -3.59394962E-04, 2.62395981E-05, ]
- [ -5.52329424E-04, -3.11433167E-04, -3.21242505E-05, ]
- [ 7.97358360E-05, 6.33577198E-04, -2.00883905E-04, ]
- [ -3.43109378E-04, 1.60445348E-04, -4.71697228E-04, ]
- [ -3.62715492E-04, -2.63444028E-04, 2.49339304E-04, ]
- [ 4.94426237E-04, -2.30009855E-04, 5.73590598E-04, ]
- [ 6.34774882E-04, 5.81706847E-05, -7.64807498E-04, ]
- [ -4.75479362E-04, 8.17632109E-05, -1.17236394E-03, ]
- [ -5.91317526E-04, 1.10619265E-04, -1.78280232E-04, ]
- [ -1.28819235E-04, 1.00615603E-04, -2.58297592E-04, ]
- [ 3.76788405E-04, -3.93950154E-04, -7.23230315E-05, ]
- [ -3.52345363E-04, 9.57399075E-04, -4.95370556E-04, ]
- [ 1.91291097E-04, 6.44052918E-05, -2.43358479E-04, ]
- [ -4.66769342E-04, -1.24253396E-04, -8.01267336E-05, ]
- [ -4.45148141E-04, 7.79246935E-05, -6.17143958E-04, ]
- [ -3.72823254E-04, 2.79278916E-04, -3.59550452E-05, ]
- [ 1.76956673E-04, -4.92056113E-04, 3.03855604E-04, ]
- [ -4.39784942E-04, -4.59881850E-05, -2.35546514E-04, ]
- [ 1.06596501E-04, -1.48971544E-04, 1.36363804E-04, ]
- [ 4.54222671E-04, -3.80789570E-06, 8.16451172E-05, ]
- [ -2.43501568E-05, -2.93538806E-04, -1.51295880E-04, ]
- [ -1.69505978E-04, -1.59278227E-04, 5.71513830E-05, ]
- [ -9.15058844E-05, -5.71237978E-04, 4.05484348E-04, ]
- [ 6.29147530E-04, -2.91851212E-04, -4.88977844E-04, ]
- [ -7.41280571E-05, -6.86374691E-05, -5.83349558E-05, ]
- [ 1.70083323E-04, -1.68610877E-04, -1.33272473E-05, ]
- [ 3.49567946E-04, -1.11539895E-04, 2.64797088E-05, ]
- [ -2.09123974E-04, -5.32539186E-04, -1.34346631E-03, ]
- [ 5.32052589E-04, -5.14962955E-05, 2.64721010E-04, ]
- [ 4.46336691E-04, -3.62451531E-04, 3.18805297E-04, ]
- [ -1.33324829E-04, 1.78045877E-04, -5.53289245E-05, ]
- [ 2.00098901E-04, -8.96832887E-06, -6.00067629E-05, ]
- [ 6.26673075E-04, 1.73259945E-04, 6.31679407E-04, ]
- [ 2.94990980E-04, -2.97415909E-04, -1.97960821E-04, ]
- [ 1.85863359E-04, -4.55510122E-04, 1.11119291E-04, ]
- [ 2.13570542E-04, -4.30781205E-04, 5.33812689E-05, ]
- [ 5.20765773E-04, -6.98732838E-05, 1.24902815E-04, ]
- [ -4.71108489E-04, -2.95013957E-04, -1.93698020E-04, ]
- [ 8.12886495E-04, 2.65971129E-04, -4.07501068E-04, ]
- [ -3.74109798E-04, -6.43912233E-04, -2.62878853E-05, ]
- [ 4.05789388E-04, 1.87272587E-04, 5.20417044E-04, ]
- [ 1.09874117E-04, 2.64997824E-04, 4.12953320E-04, ]
- [ 2.87966641E-04, -6.26620264E-05, 3.13081902E-05, ]
- [ 9.27412957E-05, 2.64469585E-04, 3.62383794E-04, ]
- [ 6.04599864E-04, -3.32299089E-04, -3.96714750E-04, ]
- [ 1.22408106E-04, 2.25982254E-04, 1.76005808E-04, ]
- [ -1.46079959E-04, 1.94203224E-04, 1.36452926E-04, ]
- [ 9.50695991E-04, -2.73592599E-04, -6.97479412E-05, ]
- [ -1.69117516E-04, 2.49123269E-04, 4.23388958E-04, ]
- [ -1.20225170E-04, -9.31445973E-05, 2.95408338E-04, ]
- [ -1.51553434E-04, -8.75654501E-04, -1.28842376E-04, ]
- [ 8.96764080E-05, 5.10863152E-04, -1.42288195E-04, ]
- [ -2.14315998E-04, 1.16617482E-05, -5.24268839E-04, ]
- [ 2.39381706E-04, -1.15078396E-05, -6.45594431E-04, ]
- [ 4.56119783E-05, -5.60277180E-05, 1.91470339E-04, ]
- [ -2.59755324E-04, -2.64434985E-04, 4.51127987E-04, ]
- [ 2.06923156E-04, -1.67502682E-04, 2.16396308E-04, ]
- [ -3.52374547E-05, 9.24007985E-05, 1.31003741E-04, ]
- [ 2.56734515E-04, 9.33595106E-05, 2.33389504E-04, ]
- [ 3.62364373E-04, -4.15282949E-04, 9.80368069E-05, ]
- [ 5.41904614E-04, 1.09294106E-05, -3.66065396E-04, ]
- [ 2.39725380E-05, 3.08301204E-04, -4.94658676E-04, ]
- [ -7.25877082E-06, -2.27962957E-04, 2.84456645E-04, ]
- [ 3.50253026E-04, 3.78104319E-04, -5.84245826E-04, ]
- [ -9.13645570E-05, 1.14370282E-04, 1.86219753E-04, ]
- [ -4.27946983E-04, -2.84443672E-04, 4.28229468E-04, ]
- [ 1.93173320E-04, -5.15300433E-04, -3.86051023E-04, ]
- [ 3.96627670E-04, 5.73885533E-05, 3.01689825E-04, ]
- [ -1.03861612E-04, -7.89470736E-06, -2.50789365E-04, ]
- [ -8.34574443E-05, 4.39394255E-04, -3.38339189E-05, ]
- [ 2.26090789E-04, 4.99638837E-04, -3.41219622E-04, ]
- [ -1.13344949E-05, 3.66474674E-04, 2.46663175E-04, ]
- [ 5.94524447E-04, -2.49512751E-04, 4.02340048E-05, ]
- [ 3.01861870E-04, 5.55544640E-04, -3.43534123E-04, ]
- [ 2.33833863E-04, -9.98487754E-05, 3.03300943E-04, ]
- [ 7.26860188E-04, -7.17258438E-05, 1.81388787E-04, ]
- [ 4.22584511E-05, 9.41196286E-05, 2.06791842E-04, ]
- [ -2.14593213E-04, 6.31576240E-05, -1.39074634E-04, ]
- [ 1.17214743E-04, -2.78039732E-04, 3.57906624E-04, ]
- [ 4.71300033E-04, -7.72714687E-04, -1.18508652E-04, ]
- [ -5.90530168E-04, 4.01009670E-05, 4.63558573E-04, ]
- [ 3.20979826E-04, -7.82119098E-05, -7.66814444E-04, ]
- [ 2.10495951E-04, 1.83335587E-05, -2.67330292E-04, ]
- [ 1.43907256E-04, 6.88971203E-04, 6.47889234E-04, ]
- [ 8.25558139E-05, -3.37528541E-04, -9.07606140E-06, ]
- [ 2.41002138E-04, 1.26770266E-04, -6.06875554E-05, ]
- [ 1.39982916E-04, -3.93788383E-04, -5.13745820E-04, ]
- [ -2.84607729E-04, 2.43209735E-04, 2.26278816E-04, ]
- [ 1.15066904E-04, -7.00932141E-04, -2.06739747E-04, ]
- [ -2.04045589E-04, -1.30176651E-05, 5.52044262E-04, ]
- [ -2.97257383E-04, 5.09558042E-04, 3.62384669E-04, ]
- [ -2.05159753E-04, -1.64458418E-04, 3.81477765E-05, ]
- [ 4.77546321E-04, 2.50784241E-04, 2.64080885E-05, ]
- [ -2.09036791E-04, 4.45674223E-04, 3.88195708E-04, ]
- [ -6.12254357E-04, 6.12941951E-05, 1.22534990E-03, ]
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- [ -8.87612863E-04, 4.23136358E-05, 1.48754913E-04, ]
- [ 2.07904591E-04, -1.09705519E-04, 6.64612451E-05, ]
- [ -3.27633337E-04, 3.23050922E-04, 1.94759056E-04, ]
- [ -5.76426152E-04, 1.21531061E-04, -6.25444133E-05, ]
- [ 1.02557627E-04, 2.33343330E-04, 4.75734546E-04, ]
- [ 7.39517953E-06, -5.61884776E-04, -2.32183311E-04, ]
- [ -4.19070152E-04, 1.73960991E-04, 2.12112715E-04, ]
- [ -6.72122639E-04, 4.15441971E-04, -6.74820868E-04, ]
- [ -3.85407495E-04, -1.61277736E-04, 1.91806944E-04, ]
- [ -3.43906263E-04, -3.46169512E-04, 1.03226537E-05, ]
- [ -5.26125921E-04, -3.94676166E-04, 7.98274050E-04, ]
- [ 2.27744651E-04, -1.10617286E-04, 1.31763797E-04, ]
- [ 3.03395443E-04, -4.66709659E-04, -4.56732189E-04, ]
- [ 6.19799304E-04, 1.53338277E-04, 2.77126142E-04, ]
- [ -5.01948305E-04, -4.51005918E-04, -6.42483050E-04, ]
- [ -5.02250519E-04, -4.15033022E-05, -4.65060109E-04, ]
- [ 3.59414340E-05, -1.90232720E-04, 3.40817671E-04, ]
- [ -2.83554688E-04, -4.36780060E-04, -2.35917674E-04, ]
- [ 1.10988688E-05, -6.15244422E-05, -7.75953728E-05, ]
- [ -8.73105443E-05, 5.05291676E-04, 6.52939780E-05, ]
- [ 1.31230872E-04, -6.15818032E-04, 3.48267598E-04, ]
- [ -1.53672944E-04, 1.15770300E-04, 4.41412888E-04, ]
- [ 3.65381981E-04, -2.51650871E-04, -1.21818225E-04, ]
- [ -3.29646499E-04, -4.14970759E-04, 1.92554410E-07, ]
- [ 8.21778493E-05, 7.32651706E-04, 7.35726416E-05, ]
- [ -4.52473608E-04, -1.79139004E-04, -1.10206062E-03, ]
- [ 5.59200700E-04, 1.81343817E-05, -7.71054474E-04, ]
- [ -1.99963052E-04, 5.48875408E-05, -3.34183885E-04, ]
- [ -3.13064081E-04, -3.74036881E-04, 3.30303572E-04, ]
- [ -1.33411497E-04, -3.35081182E-04, 1.50285198E-04, ]
- [ 3.00393742E-04, 2.46129906E-04, 1.84756591E-04, ]
- [ 2.46238372E-04, -3.82525197E-05, 5.13566790E-04, ]
- [ -8.21270623E-05, 4.90887622E-04, -1.69383624E-04, ]
- [ -2.23927553E-04, -2.53666435E-04, 1.50128296E-05, ]
- [ -1.32970349E-04, 6.66539962E-04, 8.04209408E-05, ]
- [ -5.10379638E-04, -5.21047683E-04, -1.00067722E-04, ]
- [ -1.03281312E-04, -3.06268517E-04, 2.41868081E-04, ]
- [ 1.44907594E-04, -2.23434605E-04, -5.25743933E-05, ]
- [ -3.16491405E-04, -8.94435937E-05, 2.26219334E-04, ]
- [ -4.20892992E-05, -4.50512589E-04, -8.43031517E-05, ]
- [ -6.16393328E-05, 2.78741059E-04, -3.38851255E-04, ]
- [ -3.04909199E-04, -3.68476718E-04, 1.36822066E-04, ]
- [ -6.51110453E-04, 4.82251305E-05, 3.37529078E-04, ]
- [ -8.95373202E-05, 2.05165883E-04, 8.76779710E-05, ]
- [ -1.63664729E-04, -1.43533156E-04, -4.74779574E-04, ]
- [ -3.95691356E-04, 1.96941585E-04, 5.55847466E-04, ]
- [ -2.96867916E-04, -8.85902336E-05, 4.17951729E-04, ]
- [ 5.65039576E-05, 3.66192628E-04, 8.55204724E-05, ]
- [ 3.58029183E-04, 1.78004193E-04, 2.89287700E-05, ]
- [ -1.03535792E-04, -6.13923388E-04, -9.59382591E-06, ]
- [ -7.67348305E-05, 6.67450662E-04, 6.15280142E-05, ]
- [ 6.99329328E-04, -5.31342195E-04, -1.47442822E-04, ]
- [ 9.81718197E-04, 1.92358760E-04, 9.32595934E-05, ]
- [ 3.63575718E-05, -1.55987794E-04, 2.13988120E-04, ]
- [ -1.82204695E-04, -2.58823826E-04, -3.86272452E-04, ]
- [ -2.62252870E-04, -5.38910841E-04, -5.53857552E-04, ]
- [ 2.10581574E-04, 1.80058649E-04, 2.13030937E-04, ]
- [ 2.87472002E-04, 6.23985992E-04, -8.08352567E-05, ]
- [ 6.00021914E-05, -2.10530682E-04, -1.74605866E-04, ]
- [ -9.47236662E-05, -2.66028274E-04, 9.31274222E-05, ]
- [ 2.23336875E-04, 2.09561732E-04, -6.28218417E-05, ]
- [ 2.40829302E-04, -3.56606382E-04, 7.32136877E-04, ]
- [ 3.61340284E-04, 6.53917743E-04, 4.93342726E-04, ]
- [ -3.73475662E-04, 6.04093775E-04, -3.41601658E-04, ]
force_length_stats: {min: 9.96467950E-05, max: 1.46021661E-03, mean: 5.71993401E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.37297145
2 2.00000 1.33810308
3 2.00000 1.33820619
4 2.00000 1.33762701
5 2.00000 1.37287583
6 2.00000 1.33866423
7 2.00000 1.33776984
8 2.00000 1.33941501
9 2.00000 1.37256223
10 2.00000 1.33880725
11 2.00000 1.33804716
12 2.00000 1.33844484
13 2.00000 1.37226611
14 2.00000 1.33915203
15 2.00000 1.33864556
16 2.00000 1.33813733
17 2.00000 1.37226441
18 2.00000 1.33806918
19 2.00000 1.33815168
20 2.00000 1.33851361
21 2.00000 1.37133432
22 2.00000 1.33867246
23 2.00000 1.33773616
24 2.00000 1.33858279
25 2.00000 1.37241955
26 2.00000 1.33838111
27 2.00000 1.33689480
28 2.00000 1.33804071
29 2.00000 1.37230055
30 2.00000 1.33680949
31 2.00000 1.33732066
32 2.00000 1.33839835
33 2.00000 1.37306965
34 2.00000 1.33870920
35 2.00000 1.33856404
36 2.00000 1.33898096
37 2.00000 1.37363023
38 2.00000 1.33676406
39 2.00000 1.33653919
40 2.00000 1.33801582
41 2.00000 1.37256252
42 2.00000 1.33854093
43 2.00000 1.33727387
44 2.00000 1.33873526
45 2.00000 1.37255365
46 2.00000 1.33818418
47 2.00000 1.33772507
48 2.00000 1.33713404
49 2.00000 1.37383440
50 2.00000 1.33876466
51 2.00000 1.33853604
52 2.00000 1.33860211
53 2.00000 1.37359610
54 2.00000 1.33821944
55 2.00000 1.33813151
56 2.00000 1.33945120
57 2.00000 1.37213585
58 2.00000 1.33770182
59 2.00000 1.33790371
60 2.00000 1.33777469
61 2.00000 1.37194330
62 2.00000 1.33868808
63 2.00000 1.33881290
64 2.00000 1.33952864
65 2.00000 1.37222725
66 2.00000 1.33880134
67 2.00000 1.33894817
68 2.00000 1.33847903
69 2.00000 1.37225150
70 2.00000 1.33740654
71 2.00000 1.33789491
72 2.00000 1.33816893
73 2.00000 1.37346314
74 2.00000 1.33814451
75 2.00000 1.33797890
76 2.00000 1.33776061
77 2.00000 1.37274788
78 2.00000 1.33900843
79 2.00000 1.33904051
80 2.00000 1.33780342
81 2.00000 1.37392844
82 2.00000 1.33893089
83 2.00000 1.33736440
84 2.00000 1.34014566
85 2.00000 1.37306563
86 2.00000 1.33940920
87 2.00000 1.33856257
88 2.00000 1.33775147
89 2.00000 1.37276089
90 2.00000 1.33875704
91 2.00000 1.33849245
92 2.00000 1.33946092
93 2.00000 1.37384462
94 2.00000 1.33789807
95 2.00000 1.33895245
96 2.00000 1.33816943
97 2.00000 1.37427522
98 2.00000 1.33890119
99 2.00000 1.33834779
100 2.00000 1.33886642
101 2.00000 1.37252758
102 2.00000 1.33871647
103 2.00000 1.33891083
104 2.00000 1.33855760
105 2.00000 1.37363339
106 2.00000 1.33792642
107 2.00000 1.33864095
108 2.00000 1.33841091
109 2.00000 1.37229984
110 2.00000 1.33882019
111 2.00000 1.33897044
112 2.00000 1.33909452
113 2.00000 1.37219622
114 2.00000 1.33794540
115 2.00000 1.33853063
116 2.00000 1.33766722
117 2.00000 1.37379684
118 2.00000 1.33980956
119 2.00000 1.33948241
120 2.00000 1.33902170
121 2.00000 1.37327382
122 2.00000 1.33993350
123 2.00000 1.33872606
124 2.00000 1.33955802
125 2.00000 1.37301286
126 2.00000 1.33858488
127 2.00000 1.33736528
128 2.00000 1.34056063
129 2.00000 1.37310139
130 2.00000 1.33751099
131 2.00000 1.33790403
132 2.00000 1.33834486
133 2.00000 1.37213466
134 2.00000 1.33844599
135 2.00000 1.33767854
136 2.00000 1.33823679
137 2.00000 1.37202996
138 2.00000 1.33813517
139 2.00000 1.33854702
140 2.00000 1.33867588
141 2.00000 1.37385400
142 2.00000 1.33802486
143 2.00000 1.33848951
144 2.00000 1.33769305
145 2.00000 1.37367674
146 2.00000 1.33818929
147 2.00000 1.33749522
148 2.00000 1.33957193
149 2.00000 1.37217282
150 2.00000 1.33829474
151 2.00000 1.33938828
152 2.00000 1.33856266
153 2.00000 1.37382282
154 2.00000 1.33901698
155 2.00000 1.33816565
156 2.00000 1.33907022
157 2.00000 1.37224623
158 2.00000 1.33830959
159 2.00000 1.33801519
160 2.00000 1.33901589
161 2.00000 1.37213589
162 2.00000 1.33951294
163 2.00000 1.33865763
164 2.00000 1.33794376
165 2.00000 1.37262315
166 2.00000 1.33836159
167 2.00000 1.33731644
168 2.00000 1.33910239
169 2.00000 1.37168851
170 2.00000 1.33805903
171 2.00000 1.33886441
172 2.00000 1.33786924
173 2.00000 1.37367641
174 2.00000 1.33856173
175 2.00000 1.33760402
176 2.00000 1.33857684
177 2.00000 1.37157388
178 2.00000 1.33863151
179 2.00000 1.33923055
180 2.00000 1.33935486
181 2.00000 1.37272156
182 2.00000 1.33759346
183 2.00000 1.33936950
184 2.00000 1.33865701
185 2.00000 1.37324277
186 2.00000 1.33929569
187 2.00000 1.33842677
188 2.00000 1.33933441
189 2.00000 1.37261790
190 2.00000 1.33864435
191 2.00000 1.33776096
192 2.00000 1.33791696
193 2.00000 1.37431012
194 2.00000 1.33950330
195 2.00000 1.33846516
196 2.00000 1.33762262
197 2.00000 1.37409643
198 2.00000 1.33900265
199 2.00000 1.33905538
200 2.00000 1.33916979
201 2.00000 1.37252219
202 2.00000 1.33808543
203 2.00000 1.33994901
204 2.00000 1.33846499
205 2.00000 1.37280772
206 2.00000 1.33835735
207 2.00000 1.33939752
208 2.00000 1.33753056
209 2.00000 1.37290833
210 2.00000 1.33885277
211 2.00000 1.33834484
212 2.00000 1.33722269
213 2.00000 1.37291811
214 2.00000 1.33862609
215 2.00000 1.33825728
216 2.00000 1.33691346
217 2.00000 1.37292472
218 2.00000 1.33714055
219 2.00000 1.33756721
220 2.00000 1.33818533
221 2.00000 1.37281460
222 2.00000 1.33691352
223 2.00000 1.33756108
224 2.00000 1.33626840
225 2.00000 1.37305308
226 2.00000 1.33763607
227 2.00000 1.33819221
228 2.00000 1.33787156
229 2.00000 1.37346355
230 2.00000 1.33821651
231 2.00000 1.33691886
232 2.00000 1.33707430
233 2.00000 1.37174244
234 2.00000 1.33777934
235 2.00000 1.33791752
236 2.00000 1.33860976
237 2.00000 1.37270771
238 2.00000 1.33736904
239 2.00000 1.33863485
240 2.00000 1.33863884
241 2.00000 1.37274569
242 2.00000 1.33859843
243 2.00000 1.33770392
244 2.00000 1.33906267
245 2.00000 1.37377203
246 2.00000 1.33683196
247 2.00000 1.33855283
248 2.00000 1.33865328
249 2.00000 1.37159176
250 2.00000 1.33824913
251 2.00000 1.33790947
252 2.00000 1.33856109
253 2.00000 1.37187989
254 2.00000 1.33924786
255 2.00000 1.33886925
256 2.00000 1.33845996
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 92.320E-06; max= 12.222E-04
0.0000 0.0000 0.0000 1 1.22217E-03 kpt; spin; max resid(k); each band:
8.35E-04 2.25E-07 2.49E-07 2.86E-07 3.09E-07 3.25E-07 3.66E-07 2.25E-07
2.40E-07 2.77E-07 2.79E-07 2.89E-07 2.97E-07 3.27E-07 3.43E-07 3.84E-07
3.81E-07 4.26E-07 4.26E-07 1.69E-07 1.77E-07 2.02E-07 2.31E-07 2.37E-07
2.83E-07 2.90E-07 3.50E-07 2.36E-07 2.58E-07 2.77E-07 3.10E-07 3.37E-07
3.85E-07 1.31E-07 1.42E-07 1.53E-07 1.67E-07 1.76E-07 1.85E-07 1.92E-07
2.09E-07 2.14E-07 2.28E-07 2.38E-07 2.60E-07 2.72E-07 2.73E-07 3.04E-07
3.25E-07 3.48E-07 3.57E-07 3.83E-07 4.19E-07 4.45E-07 4.97E-07 5.23E-07
5.73E-07 1.36E-07 1.50E-07 1.66E-07 1.90E-07 2.11E-07 2.15E-07 2.22E-07
2.39E-07 2.62E-07 2.82E-07 2.89E-07 3.01E-07 3.24E-07 3.35E-07 3.65E-07
3.88E-07 3.97E-07 4.19E-07 4.31E-07 4.85E-07 5.11E-07 5.78E-07 5.94E-07
6.78E-07 2.56E-07 3.06E-07 3.32E-07 3.49E-07 4.36E-07 4.78E-07 5.27E-07
5.86E-07 6.32E-07 7.66E-07 8.65E-07 9.97E-07 2.31E-07 2.57E-07 2.79E-07
3.06E-07 3.65E-07 3.88E-07 4.02E-07 4.27E-07 4.48E-07 5.17E-07 5.44E-07
5.54E-07 6.06E-07 6.33E-07 6.93E-07 7.41E-07 7.96E-07 9.17E-07 9.73E-07
1.15E-06 1.18E-06 1.39E-06 1.59E-06 1.86E-06 4.07E-07 5.84E-07 6.98E-07
7.45E-07 8.09E-07 1.11E-06 2.86E-07 3.58E-07 3.58E-07 4.01E-07 4.58E-07
4.61E-07 5.36E-07 6.06E-07 6.26E-07 6.74E-07 7.59E-07 7.95E-07 8.73E-07
9.14E-07 1.02E-06 1.14E-06 1.17E-06 1.27E-06 1.36E-06 1.44E-06 1.68E-06
2.13E-06 2.11E-06 2.51E-06 3.84E-07 4.51E-07 5.21E-07 5.59E-07 6.63E-07
6.97E-07 7.31E-07 7.48E-07 7.83E-07 8.63E-07 9.30E-07 1.10E-06 1.22E-06
1.33E-06 1.40E-06 1.52E-06 1.73E-06 1.83E-06 1.88E-06 1.96E-06 2.13E-06
2.68E-06 2.84E-06 3.28E-06 7.83E-07 1.42E-06 1.47E-06 1.63E-06 9.17E-07
9.26E-07 1.03E-06 1.18E-06 1.32E-06 1.38E-06 1.63E-06 1.75E-06 1.89E-06
2.00E-06 2.27E-06 2.50E-06 2.64E-06 2.78E-06 2.92E-06 3.33E-06 3.66E-06
3.85E-06 4.53E-06 5.09E-06 5.51E-06 7.60E-06 8.62E-06 9.27E-06 8.62E-07
9.91E-07 1.01E-06 1.16E-06 1.36E-06 1.50E-06 1.60E-06 1.80E-06 1.81E-06
1.92E-06 2.05E-06 2.24E-06 2.59E-06 2.69E-06 2.95E-06 3.31E-06 3.50E-06
3.68E-06 4.08E-06 4.65E-06 5.15E-06 5.83E-06 7.34E-06 9.27E-06 2.19E-06
2.86E-06 3.75E-06 4.26E-06 5.59E-06 7.13E-06 8.33E-06 2.24E-06 2.86E-06
2.98E-06 3.44E-06 3.99E-06 4.35E-06 4.64E-06 5.22E-06 5.84E-06 6.43E-06
6.65E-06 7.73E-06 8.06E-06 9.16E-06 9.77E-06 1.03E-05 1.18E-05 1.24E-05
1.36E-05 1.62E-05 1.72E-05 1.89E-05 1.98E-05 2.44E-05 4.87E-06 5.32E-06
6.56E-06 8.45E-06 9.23E-06 9.60E-06 1.17E-05 1.29E-05 1.40E-05 1.67E-05
2.10E-05 2.46E-05 7.96E-06 8.81E-06 1.21E-05 1.19E-05 1.32E-05 1.57E-05
1.72E-05 1.95E-05 2.36E-05 2.62E-05 3.42E-05 3.57E-05 9.95E-06 1.03E-05
1.24E-05 1.26E-05 1.60E-05 1.71E-05 1.86E-05 2.32E-05 2.59E-05 3.01E-05
4.00E-05 4.68E-05 5.87E-06 6.45E-06 8.82E-06 9.13E-06 9.68E-06 1.22E-05
1.36E-05 1.41E-05 1.44E-05 1.55E-05 1.66E-05 2.04E-05 2.12E-05 2.24E-05
2.29E-05 2.70E-05 2.89E-05 3.34E-05 3.67E-05 3.86E-05 4.22E-05 4.64E-05
5.35E-05 5.98E-05 1.57E-05 2.24E-05 2.96E-05 1.39E-05 1.90E-05 2.23E-05
2.57E-05 2.79E-05 2.96E-05 3.66E-05 3.91E-05 4.15E-05 5.24E-05 6.50E-05
7.03E-05 1.97E-05 2.34E-05 2.77E-05 3.55E-05 3.75E-05 4.06E-05 5.27E-05
6.61E-05 6.89E-05 8.62E-05 9.08E-05 1.02E-04 1.37E-05 1.84E-05 2.01E-05
1.98E-05 2.48E-05 2.78E-05 3.23E-05 3.54E-05 3.95E-05 4.13E-05 4.70E-05
4.70E-05 5.22E-05 5.49E-05 6.28E-05 6.57E-05 7.09E-05 7.62E-05 8.27E-05
1.06E-04 1.13E-04 1.12E-04 1.23E-04 1.53E-04 4.71E-05 5.48E-05 6.43E-05
9.37E-05 1.27E-04 1.47E-04 1.75E-05 2.15E-05 2.49E-05 3.09E-05 3.44E-05
3.86E-05 4.05E-05 4.60E-05 5.37E-05 5.63E-05 6.07E-05 7.07E-05 7.30E-05
7.97E-05 7.64E-05 8.62E-05 9.62E-05 1.07E-04 1.28E-04 1.41E-04 1.74E-04
2.05E-04 2.15E-04 2.54E-04 5.64E-05 6.16E-05 9.12E-05 9.40E-05 1.10E-04
1.26E-04 1.22E-04 1.51E-04 1.59E-04 1.73E-04 2.24E-04 2.29E-04 5.31E-05
6.69E-05 8.19E-05 9.35E-05 9.72E-05 1.06E-04 1.19E-04 1.28E-04 1.42E-04
1.33E-04 1.95E-04 1.96E-04 1.75E-04 2.11E-04 2.53E-04 2.34E-04 2.65E-04
2.75E-04 2.77E-04 3.37E-04 3.43E-04 3.42E-04 3.60E-04 4.31E-04 1.38E-04
1.94E-04 2.27E-04 3.09E-04 3.17E-04 3.17E-04 3.87E-04 4.59E-04 4.72E-04
5.39E-04 5.21E-04 6.55E-04 1.16E-04 1.09E-04 1.03E-04 1.28E-04 1.33E-04
1.41E-04 1.42E-04 1.35E-04 1.68E-04 1.89E-04 1.82E-04 2.33E-04 1.95E-04
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213 10.16814006305685 6.77876004203790 3.38938002101895
214 10.16814006305685 8.47345005254737 5.08407003152842
215 11.86283007356632 6.77876004203790 5.08407003152842
216 11.86283007356632 8.47345005254737 3.38938002101895
217 10.16814006305685 10.16814006305685 0.00000000000000
218 10.16814006305685 11.86283007356632 1.69469001050947
219 11.86283007356632 10.16814006305685 1.69469001050947
220 11.86283007356632 11.86283007356632 0.00000000000000
221 10.16814006305685 10.16814006305685 3.38938002101895
222 10.16814006305685 11.86283007356632 5.08407003152842
223 11.86283007356632 10.16814006305685 5.08407003152842
224 11.86283007356632 11.86283007356632 3.38938002101895
225 6.77876004203790 6.77876004203790 6.77876004203790
226 6.77876004203790 8.47345005254737 8.47345005254737
227 8.47345005254737 6.77876004203790 8.47345005254737
228 8.47345005254737 8.47345005254737 6.77876004203790
229 6.77876004203790 6.77876004203790 10.16814006305685
230 6.77876004203790 8.47345005254737 11.86283007356632
231 8.47345005254737 6.77876004203790 11.86283007356632
232 8.47345005254737 8.47345005254737 10.16814006305685
233 6.77876004203790 10.16814006305685 6.77876004203790
234 6.77876004203790 11.86283007356632 8.47345005254737
235 8.47345005254737 10.16814006305685 8.47345005254737
236 8.47345005254737 11.86283007356632 6.77876004203790
237 6.77876004203790 10.16814006305685 10.16814006305685
238 6.77876004203790 11.86283007356632 11.86283007356632
239 8.47345005254737 10.16814006305685 11.86283007356632
240 8.47345005254737 11.86283007356632 10.16814006305685
241 10.16814006305685 6.77876004203790 6.77876004203790
242 10.16814006305685 8.47345005254737 8.47345005254737
243 11.86283007356632 6.77876004203790 8.47345005254737
244 11.86283007356632 8.47345005254737 6.77876004203790
245 10.16814006305685 6.77876004203790 10.16814006305685
246 10.16814006305685 8.47345005254737 11.86283007356632
247 11.86283007356632 6.77876004203790 11.86283007356632
248 11.86283007356632 8.47345005254737 10.16814006305685
249 10.16814006305685 10.16814006305685 6.77876004203790
250 10.16814006305685 11.86283007356632 8.47345005254737
251 11.86283007356632 10.16814006305685 8.47345005254737
252 11.86283007356632 11.86283007356632 6.77876004203790
253 10.16814006305685 10.16814006305685 10.16814006305685
254 10.16814006305685 11.86283007356632 11.86283007356632
255 11.86283007356632 10.16814006305685 11.86283007356632
256 11.86283007356632 11.86283007356632 10.16814006305685
cartesian forces (hartree/bohr) at end:
1 -0.00038447994211 0.00037725588010 0.00017080978659
2 0.00027415497132 0.00007681180589 -0.00071001493839
3 0.00006206053235 0.00011022632118 0.00021708383081
4 0.00010528797031 0.00052769197699 0.00014720408969
5 -0.00013518869026 0.00062621503094 0.00054767593729
6 -0.00073003250740 -0.00032808126498 0.00002496835386
7 -0.00038855474191 0.00055759511085 0.00055423248407
8 0.00034498461315 -0.00024773935419 0.00052828655976
9 -0.00067806346800 0.00007601433813 -0.00004645665538
10 0.00050248192807 0.00008542808241 0.00021804289933
11 -0.00014471290173 -0.00006732930377 0.00024951975721
12 0.00005310768283 0.00023795724970 0.00007963622785
13 0.00008052092652 0.00060809909753 -0.00000538353575
14 -0.00027443935881 0.00012936432907 -0.00010562502001
15 0.00022701358929 -0.00034628690850 0.00049468841846
16 -0.00044166214031 0.00007757594975 -0.00084851701116
17 0.00016440122297 -0.00026740963143 -0.00006999894235
18 -0.00038602582186 -0.00003812591980 -0.00008093327668
19 -0.00025734403286 -0.00042195402911 -0.00015079474172
20 -0.00005797247732 0.00068158821920 -0.00027514273361
21 -0.00005122119517 0.00049388500627 0.00000714845966
22 -0.00001866406928 0.00046913070637 0.00021431566687
23 0.00011421658980 0.00012877562843 0.00035649742568
24 -0.00010880938595 -0.00013729897269 0.00045500244487
25 0.00040347610985 0.00027425761996 -0.00031301907267
26 -0.00016047481888 -0.00004671069149 0.00024227947515
27 -0.00021270678961 -0.00031401690528 0.00028239308321
28 -0.00017143024184 0.00071102814406 -0.00013539974989
29 -0.00007665304754 -0.00057235343725 0.00035066520801
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31 -0.00055232942385 -0.00031143316697 -0.00003212425049
32 0.00007973583603 0.00063357719834 -0.00020088390491
33 -0.00034310937848 0.00016044534801 -0.00047169722783
34 -0.00036271549170 -0.00026344402767 0.00024933930378
35 0.00049442623679 -0.00023000985541 0.00057359059770
36 0.00063477488191 0.00005817068474 -0.00076480749786
37 -0.00047547936189 0.00008176321090 -0.00117236393558
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46 0.00017695667254 -0.00049205611307 0.00030385560358
47 -0.00043978494222 -0.00004598818498 -0.00023554651363
48 0.00010659650106 -0.00014897154380 0.00013636380409
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50 -0.00002435015676 -0.00029353880565 -0.00015129587963
51 -0.00016950597790 -0.00015927822729 0.00005715138301
52 -0.00009150588441 -0.00057123797800 0.00040548434796
53 0.00062914752951 -0.00029185121178 -0.00048897784383
54 -0.00007412805714 -0.00006863746911 -0.00005833495583
55 0.00017008332322 -0.00016861087674 -0.00001332724734
56 0.00034956794627 -0.00011153989454 0.00002647970881
57 -0.00020912397442 -0.00053253918601 -0.00134346630954
58 0.00053205258937 -0.00005149629552 0.00026472100978
59 0.00044633669067 -0.00036245153126 0.00031880529700
60 -0.00013332482916 0.00017804587666 -0.00005532892446
61 0.00020009890148 -0.00000896832887 -0.00006000676294
62 0.00062667307452 0.00017325994514 0.00063167940705
63 0.00029499097984 -0.00029741590872 -0.00019796082069
64 0.00018586335885 -0.00045551012170 0.00011111929073
65 0.00021357054250 -0.00043078120519 0.00005338126890
66 0.00052076577324 -0.00006987328382 0.00012490281483
67 -0.00047110848881 -0.00029501395676 -0.00019369802021
68 0.00081288649506 0.00026597112869 -0.00040750106801
69 -0.00037410979811 -0.00064391223348 -0.00002628788529
70 0.00040578938820 0.00018727258714 0.00052041704383
71 0.00010987411687 0.00026499782413 0.00041295332026
72 0.00028796664081 -0.00006266202636 0.00003130819024
73 0.00009274129570 0.00026446958501 0.00036238379388
74 0.00060459986353 -0.00033229908870 -0.00039671475042
75 0.00012240810572 0.00022598225420 0.00017600580846
76 -0.00014607995903 0.00019420322386 0.00013645292637
77 0.00095069599050 -0.00027359259946 -0.00006974794122
78 -0.00016911751617 0.00024912326862 0.00042338895844
79 -0.00012022516961 -0.00009314459731 0.00029540833784
80 -0.00015155343371 -0.00087565450105 -0.00012884237581
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82 -0.00021431599782 0.00001166174822 -0.00052426883942
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87 -0.00003523745473 0.00009240079846 0.00013100374115
88 0.00025673451530 0.00009335951064 0.00023338950360
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91 0.00002397253802 0.00030830120408 -0.00049465867633
92 -0.00000725877082 -0.00022796295677 0.00028445664533
93 0.00035025302575 0.00037810431920 -0.00058424582569
94 -0.00009136455699 0.00011437028208 0.00018621975289
95 -0.00042794698312 -0.00028444367172 0.00042822946783
96 0.00019317332014 -0.00051530043301 -0.00038605102335
97 0.00039662766973 0.00005738855333 0.00030168982503
98 -0.00010386161177 -0.00000789470736 -0.00025078936513
99 -0.00008345744434 0.00043939425475 -0.00003383391890
100 0.00022609078888 0.00049963883678 -0.00034121962166
101 -0.00001133449493 0.00036647467418 0.00024666317528
102 0.00059452444735 -0.00024951275130 0.00004023400480
103 0.00030186187019 0.00055554464034 -0.00034353412254
104 0.00023383386265 -0.00009984877536 0.00030330094269
105 0.00072686018802 -0.00007172584382 0.00018138878732
106 0.00004225845110 0.00009411962863 0.00020679184250
107 -0.00021459321290 0.00006315762398 -0.00013907463367
108 0.00011721474259 -0.00027803973209 0.00035790662439
109 0.00047130003261 -0.00077271468713 -0.00011850865232
110 -0.00059053016754 0.00004010096705 0.00046355857269
111 0.00032097982620 -0.00007821190983 -0.00076681444434
112 0.00021049595141 0.00001833355872 -0.00026733029200
113 0.00014390725602 0.00068897120325 0.00064788923364
114 0.00008255581387 -0.00033752854065 -0.00000907606140
115 0.00024100213826 0.00012677026597 -0.00006068755543
116 0.00013998291565 -0.00039378838298 -0.00051374581975
117 -0.00028460772886 0.00024320973511 0.00022627881555
118 0.00011506690353 -0.00070093214061 -0.00020673974677
119 -0.00020404558892 -0.00001301766506 0.00055204426227
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121 -0.00020515975290 -0.00016445841844 0.00003814777649
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124 -0.00061225435650 0.00006129419514 0.00122534989724
125 0.00034947030254 0.00055205762845 -0.00004756633570
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127 -0.00006010965186 -0.00040999309493 0.00029519345164
128 -0.00019209255995 0.00019456431571 -0.00060994243955
129 -0.00004533451856 -0.00023002501391 -0.00039986302339
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131 0.00004950177700 0.00024654956356 -0.00068966775506
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133 -0.00023581542040 -0.00030462627852 0.00006629508725
134 -0.00003763075606 0.00026139124314 0.00033592777886
135 0.00000085455516 -0.00068209973553 0.00003490996402
136 0.00077322158229 -0.00016370370415 -0.00037709533825
137 0.00015545175490 0.00001954647030 -0.00060307549423
138 0.00003003995873 0.00033158015815 -0.00016458012331
139 0.00001529141022 0.00003722875439 0.00031164581909
140 -0.00012014305817 -0.00030540129799 -0.00036555958415
141 0.00033962744972 0.00042182699274 0.00006806209292
142 0.00046194067482 0.00012525460214 -0.00062522724264
143 -0.00014155955762 -0.00024472865948 -0.00003038361486
144 -0.00030563086568 0.00051589169598 -0.00023153991807
145 0.00000187883318 -0.00026873847570 -0.00030038997288
146 -0.00026298577185 0.00011869788130 0.00022377136431
147 0.00023589516851 0.00018479936365 -0.00042908964418
148 -0.00031543564346 0.00006706634651 -0.00027477228282
149 -0.00011665382616 0.00115418894905 -0.00015136603736
150 0.00034325515444 0.00050043232887 -0.00044731637102
151 0.00025060775645 0.00072608646892 -0.00028539880914
152 -0.00005361135507 -0.00092885809508 0.00074052397427
153 0.00012618166507 -0.00036115612024 -0.00014418448552
154 -0.00004249923904 -0.00037371538700 0.00010538996773
155 -0.00032070718371 0.00009958436576 -0.00050939785640
156 -0.00019895637534 -0.00065396713794 -0.00002139486054
157 -0.00003482435804 -0.00027187080748 -0.00073861900121
158 -0.00002699272534 0.00035778405245 0.00016046533823
159 -0.00018563399014 0.00033988081001 0.00069435123556
160 -0.00003820014553 0.00059261064222 0.00034013076689
161 -0.00034540832496 0.00036285165239 -0.00006809801679
162 -0.00044891447296 -0.00033430717631 0.00020618447762
163 -0.00010650923263 -0.00015693028870 0.00015362524885
164 -0.00014402346065 0.00008013259281 0.00030514388600
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166 -0.00104132304346 -0.00016629999776 0.00016904711852
167 -0.00002040599448 0.00042357057774 -0.00001833484004
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169 0.00020662228903 -0.00011602799096 -0.00033890312149
170 0.00013802315242 -0.00024445603386 0.00067761100790
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173 -0.00029298438406 0.00037108586201 -0.00022706822710
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175 0.00016381015810 0.00045863984400 0.00031562641081
176 -0.00023123254817 -0.00073451159595 0.00032588699480
177 0.00049706551098 0.00036035003524 0.00041688150415
178 -0.00019839759705 0.00034413982970 0.00071695948530
179 -0.00019067955411 0.00030392408454 0.00028132991212
180 -0.00015059187994 -0.00045837296975 -0.00004318873450
181 0.00016118198085 0.00039172148681 -0.00021419027878
182 0.00013155145003 -0.00014760456636 0.00023194044384
183 -0.00029250214341 -0.00005998402822 0.00024135037087
184 0.00043316072604 -0.00056513660164 -0.00035591200513
185 0.00001314990197 0.00045826013061 -0.00016050686471
186 0.00043243492428 -0.00041872676062 -0.00030407333133
187 -0.00001910012165 -0.00029543978503 0.00005431411861
188 -0.00010356064701 -0.00029261628671 -0.00018946980114
189 -0.00068954180257 -0.00025041710298 -0.00001135620304
190 -0.00005212201569 0.00009111850805 -0.00001191094260
191 0.00026936707603 -0.00005507395948 0.00090651781080
192 -0.00016545425096 0.00039693648866 0.00009330358075
193 -0.00088761286264 0.00004231363580 0.00014875491321
194 0.00020790459084 -0.00010970551850 0.00006646124510
195 -0.00032763333703 0.00032305092190 0.00019475905552
196 -0.00057642615169 0.00012153106066 -0.00006254441326
197 0.00010255762688 0.00023334333035 0.00047573454560
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199 -0.00041907015199 0.00017396099120 0.00021211271485
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201 -0.00038540749496 -0.00016127773638 0.00019180694446
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203 -0.00052612592086 -0.00039467616607 0.00079827404974
204 0.00022774465140 -0.00011061728649 0.00013176379651
205 0.00030339544273 -0.00046670965917 -0.00045673218919
206 0.00061979930393 0.00015333827698 0.00027712614192
207 -0.00050194830499 -0.00045100591830 -0.00064248305007
208 -0.00050225051911 -0.00004150330225 -0.00046506010887
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220 -0.00019996305166 0.00005488754080 -0.00033418388521
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232 -0.00004208929921 -0.00045051258925 -0.00008430315174
233 -0.00006163933280 0.00027874105902 -0.00033885125470
234 -0.00030490919914 -0.00036847671792 0.00013682206595
235 -0.00065111045257 0.00004822513054 0.00033752907797
236 -0.00008953732020 0.00020516588267 0.00008767797098
237 -0.00016366472944 -0.00014353315613 -0.00047477957368
238 -0.00039569135597 0.00019694158517 0.00055584746569
239 -0.00029686791564 -0.00008859023362 0.00041795172917
240 0.00005650395762 0.00036619262844 0.00008552047239
241 0.00035802918336 0.00017800419260 0.00002892877005
242 -0.00010353579202 -0.00061392338838 -0.00000959382591
243 -0.00007673483050 0.00066745066245 0.00006152801418
244 0.00069932932812 -0.00053134219504 -0.00014744282157
245 0.00098171819678 0.00019235876030 0.00009325959336
246 0.00003635757184 -0.00015598779415 0.00021398812038
247 -0.00018220469467 -0.00025882382641 -0.00038627245198
248 -0.00026225287040 -0.00053891084063 -0.00055385755201
249 0.00021058157387 0.00018005864893 0.00021303093705
250 0.00028747200249 0.00062398599189 -0.00008083525668
251 0.00006000219136 -0.00021053068180 -0.00017460586638
252 -0.00009472366620 -0.00026602827352 0.00009312742223
253 0.00022333687517 0.00020956173220 -0.00006282184165
254 0.00024082930229 -0.00035660638164 0.00073213687717
255 0.00036134028431 0.00065391774270 0.00049334272581
256 -0.00037347566247 0.00060409377544 -0.00034160165805
frms,max,avg= 3.5778610E-04 1.3434663E-03 -5.590E-05 1.233E-05 -3.829E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01977075187935 0.01939927570637 0.00878339163998
2 0.01409761425986 0.00394982153644 -0.03651043302924
3 0.00319128061622 0.00566806485337 0.01116289846589
4 0.00541412466242 0.02713501018671 0.00756953800240
5 -0.00695168137321 0.03220126889272 0.02816262665606
6 -0.03753977772779 -0.01687061553987 0.00128392427009
7 -0.01998028649216 0.02867269102569 0.02849977781882
8 0.01773982057773 -0.01273926872624 0.02716558485964
9 -0.03486742249974 0.00390881409858 -0.00238889706887
10 0.02583865745809 0.00439288825184 0.01121221574799
11 -0.00744143597756 -0.00346221171290 0.01283082072272
12 0.00273090662233 0.01223625273113 0.00409505914069
13 0.00414055217199 0.03126971022054 -0.00027683251558
14 -0.01411223805117 0.00665218070419 -0.00543145645345
15 0.01167350713413 -0.01780678729164 0.02543789911464
16 -0.02271117848850 0.00398911539008 -0.04363249536764
17 0.00845385007644 -0.01375075496537 -0.00359949003677
18 -0.01985024420549 -0.00196051345723 -0.00416175606757
19 -0.01323316112005 -0.02169774674933 -0.00775417673767
20 -0.00298106439234 0.03504867247894 -0.01414840703481
21 -0.00263389953495 0.02539658600194 0.00036758854437
22 -0.00095974494983 0.02412366882831 0.01102055376504
23 0.00587325269823 0.00662190850256 0.01833183315106
24 -0.00559520311997 -0.00706019645004 0.02339716447296
25 0.02074757401735 0.01410289266432 -0.01609608653495
26 -0.00825194627733 -0.00240196012975 0.01245851048124
27 -0.01093782197649 -0.01614739714653 0.01452123496979
28 -0.00881529672893 0.03656253415510 -0.00696253449499
29 -0.00394165785470 -0.02943159461864 0.01803192848562
30 -0.01530776384755 -0.01848083046916 0.00134929427318
31 -0.02840191853603 -0.01601453599221 -0.00165189523861
32 0.00410018119877 0.03257984673038 -0.01032986485270
33 -0.01764339214195 0.00825043082445 -0.02425564465686
34 -0.01865157893522 -0.01354683543860 0.01282154143517
35 0.02542441719231 -0.01182758131966 0.02949521196128
36 0.03264143409065 0.00299125662666 -0.03932797948476
37 -0.02445012979365 0.00420443299752 -0.06028537237985
38 -0.03040676716469 0.00568827081889 -0.00916753737587
39 -0.00662415085285 0.00517386191376 -0.01328219510005
40 0.01937523718061 -0.02025772970279 -0.00371899949429
41 -0.01811832552023 0.04923143573302 -0.02547297603833
42 0.00983658286821 0.00331185298337 -0.01251399506541
43 -0.02400224260356 -0.00638936596103 -0.00412028195612
44 -0.02289043585224 0.00400704851596 -0.03173481559943
45 -0.01917134091002 0.01436109807625 -0.00184888260861
46 0.00909947719780 -0.02530254054031 0.01562488204841
47 -0.02261464908960 -0.00236480735397 -0.01211228770842
48 0.00548141201365 -0.00766042413889 0.00701210815126
49 0.02335706688837 -0.00019580985317 0.00419836037572
50 -0.00125213529987 -0.01509437101373 -0.00777994628285
51 -0.00871634710706 -0.00819041506860 0.00293884202851
52 -0.00470542137070 -0.02937423540243 0.02085084176402
53 0.03235206401951 -0.01500759145500 -0.02514424958528
54 -0.00381181763840 -0.00352948027391 -0.00299970378478
55 0.00874603539464 -0.00867031915847 -0.00068531455503
56 0.01797550502304 -0.00573561150534 0.00136164125969
57 -0.01075358622789 -0.02738426367557 -0.06908380946575
58 0.02735924187204 -0.00264804576222 0.01361250049345
59 0.02295155351273 -0.01863800554463 0.01639362612851
60 -0.00685583779032 0.00915548632062 -0.00284512745016
61 0.01028949835682 -0.00046116997390 -0.00308567155588
62 0.03222482243905 0.00890938384749 0.03248225838646
63 0.01516904480660 -0.01529373965236 -0.01017955383110
64 0.00955747738374 -0.02342327026270 0.00571398318998
65 0.01098223793227 -0.02215165835552 0.00274497498243
66 0.02677885050005 -0.00359302841616 0.00642276043702
67 -0.02422537048204 -0.01517022632725 -0.00996035183520
68 0.04180030071696 0.01367678418683 -0.02095454567019
69 -0.01923749767925 -0.03311129556030 -0.00135177729862
70 0.02086652756295 0.00962994281024 0.02676091811429
71 0.00564995378084 0.01362673485833 0.02123491173008
72 0.01480783880089 -0.00322221067915 0.00160993173691
73 0.00476894876803 0.01359957171267 0.01863452234865
74 0.03108977238860 -0.01708750473794 -0.02039989096527
75 0.00629447734759 0.01162047375572 0.00905058180500
76 -0.00751173288424 0.00998633044945 0.00701669100273
77 0.04888674930020 -0.01406869593845 -0.00358658304073
78 -0.00869637160327 0.01281043246146 0.02177153377591
79 -0.00618222626906 -0.00478968736902 0.01519050621580
80 -0.00779319024524 -0.04502796108744 -0.00662534079081
81 0.00461134591758 0.02626963730401 -0.00731675255861
82 -0.01102057078299 0.00059967115366 -0.02695898539037
83 0.01230950121765 -0.00059175685498 -0.03319779763082
84 0.00234546202847 -0.00288106085434 0.00984579986894
85 -0.01335715470123 -0.01359779249382 0.02319793187590
86 0.01064041562818 -0.00861333351764 0.01112754465016
87 -0.00181198262398 0.00475143969761 0.00673648265586
88 0.01320181846937 0.00480073865593 0.01200136980261
89 0.01863352369691 -0.02135470603805 0.00504125487968
90 0.02786585331676 0.00056201284372 -0.01882383791449
91 0.00123271736492 0.01585348399823 -0.02543636971274
92 -0.00037326097177 -0.01172232556863 0.01462734759145
93 0.01801073322330 0.01944290419501 -0.03004312576823
94 -0.00469815402307 0.00588115587224 0.00957580390088
95 -0.02200591680872 -0.01462668046203 0.02202044275574
96 0.00993337067553 -0.02649781142900 -0.01985154011823
97 0.02039541309644 0.00295103781601 0.01551351324711
98 -0.00534077836381 -0.00040596214089 -0.01289610658150
99 -0.00429155397690 0.02259455913417 -0.00173980991570
100 0.01162605483322 0.02569245983807 -0.01754621694761
101 -0.00058284311436 0.01884488385383 0.01268392938652
102 0.03057167370070 -0.01283046046470 0.00206891553708
103 0.01552236016419 0.02856725160152 -0.01766523335793
104 0.01202421966160 -0.00513443003600 0.01559636024144
105 0.03737665052036 -0.00368829087346 0.00932738568403
106 0.00217301674262 0.00483982549110 0.01063366319249
107 -0.01103482575417 0.00324769533154 -0.00715150460125
108 0.00602742390051 -0.01429737667373 0.01840429705613
109 0.02423522005917 -0.03973458347120 -0.00609395940863
110 -0.03036627959222 0.00206207446149 0.02383713821819
111 0.01650544490641 -0.00402181776950 -0.03943118081339
112 0.01082413611490 0.00094274941512 -0.01374667516818
113 0.00740000801279 0.03542832075097 0.03331580111392
114 0.00424519027772 -0.01735641394658 -0.00046670980259
115 0.01239282718322 0.00651878862740 -0.00312067931007
116 0.00719821033449 -0.02024941111403 -0.02641787000801
117 -0.01463511661819 0.01250634636759 0.01163572355220
118 0.00591697758456 -0.03604337682801 -0.01063098432297
119 -0.01049244516768 -0.00066939519537 0.02838725493951
120 -0.01528558794262 0.02620252585958 0.01863456737322
121 -0.01054973777815 -0.00845679118534 0.00196163737353
122 0.02455641712067 0.01289584306502 0.00135795839556
123 -0.01074910306547 0.02291748804786 0.01996182421663
124 -0.03148338220972 0.00315187397603 0.06301001984824
125 0.01797048398083 0.02838794225588 -0.00244595912021
126 0.01537966600895 -0.00130572631170 -0.00624430937975
127 -0.00309096231646 -0.02108269083596 0.01517945632430
128 -0.00987779575638 0.01000489853758 -0.03136449867030
129 -0.00233119447827 -0.01182836080124 -0.02056178165679
130 0.00339100714978 0.00901921184969 -0.00868905902683
131 0.00254548350502 0.01267808723740 -0.03546413888255
132 0.01066577676307 -0.02514294449303 0.00331944347083
133 -0.01212611544951 -0.01566451174407 0.00340903016569
134 -0.00193505111619 0.01344127702254 0.01727409947251
135 0.00004394298959 -0.03507497570385 0.00179514237594
136 0.03976064906636 -0.00841798221978 -0.01939102031314
137 0.00799364996407 0.00100511983076 -0.03101138617408
138 0.00154471665588 0.01705053584571 -0.00846304950108
139 0.00078631586282 0.00191437936098 0.01602547100274
140 -0.00617800392947 -0.01570436484405 -0.01879782803658
141 0.01746434418120 0.02169121427678 0.00349989324326
142 0.02375394257165 0.00644085006649 -0.03215047478037
143 -0.00727928451728 -0.01258445259248 -0.00156238816316
144 -0.01571616968845 0.02652821539105 -0.01190626029865
145 0.00009661347829 -0.01381908687980 -0.01544667216775
146 -0.01352327097851 0.00610368995278 0.01150678523608
147 0.01213021626185 0.00950276455562 -0.02206467479831
148 -0.01622035159133 0.00344868990809 -0.01412935769087
149 -0.00599858042028 0.05935077707363 -0.00778355393825
150 0.01765088824266 0.02573326283872 -0.02300193069764
151 0.01288676788845 0.03733686428804 -0.01467579559851
152 -0.00275680648812 -0.04776379966198 0.03807927060026
153 0.00648852155472 -0.01857139283704 -0.00741426372586
154 -0.00218539855531 -0.01921721624643 0.00541936958018
155 -0.01649142506704 0.00512083354910 -0.02619428876169
156 -0.01023074730527 -0.03362833949282 -0.00110016787050
157 -0.00179074033973 -0.01398015784225 -0.03798131295505
158 -0.00138802162837 0.01839799415420 0.00825145876266
159 -0.00954568277137 0.01747737249029 0.03570497311264
160 -0.00196433029714 0.03047326189283 0.01749022578853
161 -0.01776160871316 0.01865858059836 -0.00350174052269
162 -0.02308410839658 -0.01719076474598 0.01060243123746
163 -0.00547692449093 -0.00806967922235 0.00789972725427
164 -0.00740598349469 0.00412058325115 0.01569112818872
165 -0.03245244544901 0.02832193745636 -0.01993031036537
166 -0.05354697934406 -0.00855148899352 0.00869275161108
167 -0.00104931833741 0.02178087301476 -0.00094281530302
168 0.04630100657586 0.02088233469746 -0.01544987522428
169 0.01062494440327 -0.00596639868303 -0.01742709772931
170 0.00709743526590 -0.01257043362109 0.03484415606794
171 0.02553423298127 0.00474675203991 0.01662798970187
172 0.03355583157191 -0.00744325309551 -0.03103498925848
173 -0.01506586151151 0.01908200064608 -0.01167631672287
174 0.01530587506698 0.01150185622756 -0.00368930860261
175 0.00842345630154 0.02358420704088 0.01623016124155
176 -0.01189045470415 -0.03777010170217 0.01675778164035
177 0.02556013411654 0.01852994228366 0.02143690705022
178 -0.01020201377256 0.01769638006971 0.03686753595950
179 -0.00980513608111 0.01562840348064 0.01446656451909
180 -0.00774374516671 -0.02357048381624 -0.00222085383452
181 0.00828831000485 0.02014312704853 -0.01101410605034
182 0.00676464697631 -0.00759013133895 0.01192685616005
183 -0.01504106370253 -0.00308450248988 0.01241073402216
184 0.02227401822657 -0.02906049004171 -0.01830172961890
185 0.00067619509033 0.02356468139472 -0.00825359413985
186 0.02223669600281 -0.02153179394508 -0.01563607805889
187 -0.00098216766257 -0.01519212329538 0.00279294403956
188 -0.00532530213492 -0.01504693318619 -0.00974292808730
189 -0.03545766214560 -0.01287696409371 -0.00058395939041
190 -0.00268022158461 0.00468550167886 -0.00061248524304
191 0.01385141080575 -0.00283201662483 0.04661501615166
192 -0.00850799894847 0.02041129320326 0.00479786262559
193 -0.04564288471299 0.00217585445382 0.00764928454735
194 0.01069088300819 -0.00564128410506 0.00341757434544
195 -0.01684758216053 0.01661194492024 0.01001491246016
196 -0.02964102199778 0.00624937788106 -0.00321616277097
197 0.00527372477040 0.01199899547897 0.02446325186651
198 0.00038027538887 -0.02889327444856 -0.01193934488818
199 -0.02154945183741 0.00894543308242 0.01090727342707
200 -0.03456193280067 0.02136288329286 -0.03470068129584
201 -0.01981844856081 -0.00829323395174 0.00986310881877
202 -0.01768436959979 -0.01780075054676 0.00053081214881
203 -0.02705448034952 -0.02029506275207 0.04104889863033
204 0.01171109985590 -0.00568816909603 0.00677556627057
205 0.01560121962821 -0.02399917358622 -0.02348611149465
206 0.03187135897339 0.00788497056854 0.01425039798207
207 -0.02581121745848 -0.02319165483089 -0.03303780400059
208 -0.02582675793214 -0.00213418543089 -0.02391435030634
209 0.00184818269233 -0.00978215892434 0.01752554779880
210 -0.01458096708780 -0.02246013185165 -0.01213137353152
211 0.00057072673180 -0.00316371375265 -0.00399011416409
212 -0.00448968832556 0.02598314047581 0.00335755106158
213 0.00674816219437 -0.03166663374142 0.01790863842687
214 -0.00790217982695 0.00595314766664 0.02269836141044
215 0.01878869530841 -0.01294040697793 -0.00626414445525
216 -0.01695110312484 -0.02133865257316 0.00000990154503
217 0.00422575455722 0.03767446231739 0.00378325702473
218 -0.02326712647430 -0.00921169716782 -0.05667023084531
219 0.02875525371595 0.00093250732352 -0.03964921190138
220 -0.01028251267881 0.00282243059124 -0.01718442486307
221 -0.01609840093532 -0.01923374812890 0.01698489115418
222 -0.00686029445484 -0.01723056571575 0.00772797496091
223 0.01544686599394 0.01265650759767 0.00950056509398
224 0.01266208513619 -0.00196702348698 0.02640866392394
225 -0.00422314298608 0.02524245434358 -0.00871005543583
226 -0.01151481677958 -0.01304405143104 0.00077199067053
227 -0.00683760966520 0.03427486006802 0.00413541070094
228 -0.02624477401749 -0.02679334685986 -0.00514568870428
229 -0.00531093813888 -0.01574895905385 0.01243735572432
230 0.00745144746836 -0.01148946836347 -0.00270348377471
231 -0.01627464102593 -0.00459937412907 0.01163266486631
232 -0.00216431860389 -0.02316628683324 -0.00433504199591
233 -0.00316962166662 0.01433344035119 -0.01742443063203
234 -0.01567906010590 -0.01894783307364 0.00703567292161
235 -0.03348144283707 0.00247983571011 0.01735644157655
236 -0.00460419373761 0.01055005298370 0.00450858216447
237 -0.00841597805957 -0.00738077102446 -0.02441414524007
238 -0.02034726591118 0.01012714263795 0.02858282350592
239 -0.01526556071777 -0.00455549259141 0.02149194022853
240 0.00290555007947 0.01883038048000 0.00439763913526
241 0.01841059929159 0.00915334284035 0.00148757704157
242 -0.00532402403967 -0.03156920727224 -0.00049333432238
243 -0.00394586330289 0.03432169014240 0.00316389743308
244 0.03596095690297 -0.02732271193019 -0.00758181408803
245 0.05048197515201 0.00989148432779 0.00479560070299
246 0.00186958135670 -0.00802121420782 0.01100371064871
247 -0.00936934132332 -0.01330925515739 -0.01986292643510
248 -0.01348558367413 -0.02771190730203 -0.02848049803876
249 0.01082853899873 0.00925898722334 0.01095449030668
250 0.01478240347818 0.03208664710585 -0.00415671567740
251 0.00308543647599 -0.01082592202360 -0.00897859389481
252 -0.00487088634902 -0.01367972269179 0.00478880419101
253 0.01148444290828 0.01077609663589 -0.00323042871143
254 0.01238393960069 -0.01833743589122 0.03764798876312
255 0.01858086293388 0.03362579948744 0.02536870082226
256 -0.01920488911609 0.03106374829451 -0.01756586204700
frms,max,avg= 1.8398100E-02 6.9083809E-02 -2.875E-03 6.338E-04 -1.969E-04 e/A
length scales= 12.810000000000 12.810000000000 12.810000000000 bohr
= 6.778760042038 6.778760042038 6.778760042038 angstroms
Fermi (or HOMO) energy (hartree) = 0.50778 Average Vxc (hartree)= -0.44256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband=500, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.03304 -0.00647 -0.00647 -0.00647 -0.00647 -0.00647 -0.00647 0.02249
0.02249 0.02249 0.02249 0.02249 0.02249 0.02249 0.02249 0.02249
0.02249 0.02249 0.02249 0.05154 0.05154 0.05154 0.05154 0.05154
0.05154 0.05154 0.05154 0.07985 0.07985 0.07985 0.07985 0.07985
0.07985 0.10822 0.10822 0.10822 0.10822 0.10822 0.10822 0.10822
0.10822 0.10822 0.10822 0.10822 0.10822 0.10823 0.10823 0.10823
0.10823 0.10823 0.10823 0.10823 0.10823 0.10823 0.10823 0.10823
0.10823 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605
0.13605 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605
0.13605 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605
0.13605 0.19138 0.19138 0.19138 0.19138 0.19138 0.19138 0.19138
0.19138 0.19138 0.19138 0.19138 0.19138 0.21756 0.21756 0.21756
0.21756 0.21756 0.21756 0.21756 0.21756 0.21756 0.21756 0.21756
0.21756 0.21756 0.21756 0.21756 0.21756 0.21756 0.21756 0.21756
0.21756 0.21756 0.21756 0.21757 0.21757 0.21889 0.21889 0.21889
0.21889 0.21890 0.21890 0.24542 0.24542 0.24542 0.24542 0.24542
0.24542 0.24542 0.24542 0.24542 0.24542 0.24542 0.24542 0.24542
0.24542 0.24543 0.24543 0.24543 0.24543 0.24543 0.24543 0.24543
0.24543 0.24543 0.24543 0.27091 0.27091 0.27091 0.27091 0.27091
0.27091 0.27091 0.27091 0.27091 0.27092 0.27092 0.27092 0.27092
0.27092 0.27092 0.27092 0.27092 0.27092 0.27092 0.27092 0.27092
0.27092 0.27092 0.27092 0.27238 0.27238 0.27238 0.27238 0.32241
0.32241 0.32241 0.32241 0.32241 0.32241 0.32241 0.32241 0.32241
0.32241 0.32241 0.32241 0.32241 0.32241 0.32241 0.32241 0.32241
0.32241 0.32242 0.32242 0.32242 0.32243 0.32243 0.32243 0.32434
0.32434 0.32434 0.32434 0.32434 0.32434 0.32434 0.32434 0.32434
0.32434 0.32435 0.32435 0.32435 0.32435 0.32435 0.32435 0.32435
0.32435 0.32435 0.32435 0.32435 0.32436 0.32436 0.32437 0.33790
0.33790 0.33790 0.33790 0.37372 0.37373 0.37373 0.38855 0.38855
0.38855 0.38856 0.38856 0.38856 0.38856 0.38856 0.38856 0.38857
0.38857 0.38857 0.38857 0.38858 0.38858 0.38858 0.38858 0.38859
0.38859 0.38860 0.38860 0.38861 0.38861 0.38863 0.39868 0.39869
0.39869 0.39870 0.39870 0.39870 0.39871 0.39871 0.39872 0.39873
0.39874 0.39876 0.42316 0.42316 0.42317 0.42317 0.42318 0.42319
0.42320 0.42320 0.42322 0.42323 0.42326 0.42327 0.42946 0.42946
0.42947 0.42947 0.42948 0.42949 0.42949 0.42951 0.42953 0.42954
0.42958 0.42960 0.44223 0.44223 0.44224 0.44224 0.44225 0.44226
0.44226 0.44226 0.44227 0.44227 0.44228 0.44229 0.44230 0.44230
0.44230 0.44231 0.44233 0.44234 0.44236 0.44236 0.44238 0.44240
0.44243 0.44246 0.44650 0.44653 0.44656 0.46475 0.46477 0.46479
0.46481 0.46482 0.46483 0.46485 0.46486 0.46487 0.46493 0.46499
0.46501 0.47285 0.47287 0.47289 0.47293 0.47294 0.47295 0.47300
0.47307 0.47308 0.47316 0.47318 0.47326 0.48830 0.48832 0.48833
0.48833 0.48835 0.48837 0.48839 0.48841 0.48842 0.48844 0.48846
0.48847 0.48848 0.48851 0.48853 0.48857 0.48860 0.48862 0.48867
0.48878 0.48883 0.48884 0.48890 0.48898 0.48964 0.48967 0.48972
0.48983 0.48996 0.49005 0.49810 0.49811 0.49813 0.49816 0.49817
0.49819 0.49820 0.49823 0.49828 0.49828 0.49830 0.49836 0.49837
0.49839 0.49841 0.49843 0.49849 0.49855 0.49864 0.49871 0.49887
0.49904 0.49908 0.49930 0.54821 0.54824 0.54845 0.54848 0.54855
0.54866 0.54872 0.54888 0.54908 0.54913 0.54938 0.54944 0.56928
0.56935 0.56946 0.56952 0.56955 0.56960 0.56974 0.56982 0.56983
0.56995 0.57027 0.57035 0.57040 0.57053 0.57065 0.57077 0.57100
0.57111 0.57134 0.57149 0.57190 0.57217 0.57241 0.57301 0.57586
0.57616 0.57653 0.57689 0.57706 0.57727 0.57792 0.57843 0.57854
0.57894 0.57938 0.58058 0.59761 0.59775 0.59784 0.59802 0.59806
0.59811 0.59815 0.59830 0.59832 0.59856 0.59871 0.59882 0.59885
0.59908 0.59916 0.59938 0.59942 0.59959 0.59974 0.59990 0.60027
0.60041 0.60076 0.60137 0.60150 0.60216 0.60273 0.60346 0.60392
0.60428 0.60480 0.60591 0.60741 0.61012 0.61033 0.61252 0.62420
0.62475 0.62544 0.62567 0.62614 0.62684 0.62728 0.62818 0.62921
0.62983 0.63058 0.63144 0.63247 0.63378 0.63437 0.63613 0.64126
0.64188 0.64283 0.64314 0.64554
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99999
1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999
1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999
1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99996 1.99996
1.99996 1.99996 1.99996 1.99996 1.99996 1.99996 1.99996 1.99996
1.99996 1.99996 1.99958 1.99958 1.99958 1.99958 1.99958 1.99958
1.99958 1.99958 1.99957 1.99957 1.99957 1.99957 1.99921 1.99921
1.99921 1.99921 1.99921 1.99920 1.99920 1.99920 1.99920 1.99920
1.99920 1.99920 1.99716 1.99716 1.99716 1.99715 1.99715 1.99715
1.99715 1.99715 1.99715 1.99715 1.99715 1.99714 1.99714 1.99714
1.99714 1.99713 1.99713 1.99713 1.99712 1.99712 1.99712 1.99711
1.99710 1.99709 1.99565 1.99564 1.99562 1.97331 1.97325 1.97322
1.97316 1.97313 1.97311 1.97304 1.97302 1.97301 1.97283 1.97269
1.97262 1.94097 1.94087 1.94076 1.94054 1.94050 1.94040 1.94013
1.93970 1.93964 1.93918 1.93906 1.93858 1.75052 1.75009 1.74989
1.74985 1.74935 1.74898 1.74865 1.74820 1.74786 1.74741 1.74709
1.74671 1.74649 1.74596 1.74550 1.74458 1.74385 1.74345 1.74225
1.73982 1.73876 1.73839 1.73706 1.73538 1.71969 1.71906 1.71788
1.71521 1.71185 1.70976 1.44974 1.44898 1.44844 1.44724 1.44660
1.44591 1.44546 1.44427 1.44251 1.44228 1.44137 1.43913 1.43865
1.43795 1.43707 1.43612 1.43389 1.43163 1.42789 1.42485 1.41826
1.41148 1.40951 1.40023 0.03451 0.03440 0.03368 0.03359 0.03337
0.03300 0.03281 0.03229 0.03168 0.03152 0.03076 0.03056 0.00426
0.00423 0.00418 0.00416 0.00415 0.00412 0.00407 0.00404 0.00403
0.00398 0.00386 0.00383 0.00381 0.00376 0.00371 0.00367 0.00359
0.00355 0.00347 0.00342 0.00328 0.00319 0.00312 0.00294 0.00221
0.00214 0.00207 0.00199 0.00196 0.00192 0.00180 0.00171 0.00169
0.00162 0.00155 0.00138 0.00025 0.00025 0.00025 0.00024 0.00024
0.00024 0.00024 0.00023 0.00023 0.00023 0.00022 0.00022 0.00022
0.00022 0.00022 0.00021 0.00021 0.00021 0.00020 0.00020 0.00019
0.00019 0.00018 0.00017 0.00017 0.00016 0.00015 0.00014 0.00013
0.00013 0.00012 0.00011 0.00009 0.00007 0.00007 0.00006 0.00002
0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001
0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 5.7469E-02 at reduced coord. 0.4333 0.8167 0.0667
)Next maximum= 5.7435E-02 at reduced coord. 0.3167 0.9333 0.5667
) Minimum= 1.9848E-03 at reduced coord. 0.7500 0.7500 0.7500
)Next minimum= 1.9856E-03 at reduced coord. 0.5000 0.0000 0.2500
Integrated= 7.6800E+02
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.10706217259631E+02
hartree : 3.39007598412077E+00
xc : -3.52909601437126E+02
Ewald energy : -8.24630930425631E+02
psp_core : 2.59024387966777E+00
local_psp : 1.04536828607984E+02
non_local_psp : 1.47437571151535E+02
internal : -6.08879594979818E+02
'-kT*entropy' : -6.03795829525092E-01
total_energy : -6.09483390809343E+02
total_energy_eV : -1.65848865036074E+04
band_energy : 2.32051155784702E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.68762633E-03 sigma(3 2)= 1.13825419E-08
sigma(2 2)= -3.68712755E-03 sigma(3 1)= 2.70222270E-07
sigma(3 3)= -3.68713991E-03 sigma(2 1)= 7.45570924E-08
-Cartesian components of stress tensor (GPa) [Pressure= 1.0848E+02 GPa]
- sigma(1 1)= -1.08493694E+02 sigma(3 2)= 3.34885889E-04
- sigma(2 2)= -1.08479019E+02 sigma(3 1)= 7.95021233E-03
- sigma(3 3)= -1.08479383E+02 sigma(2 1)= 2.19354502E-03
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 10, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 256, nkpt: 1, mband: 520, nsppol: 1, nspinor: 1, nspden: 1, mpw: 588, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 7.68000000E+02, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 25.6200000 0.0000000 0.0000000 G(1)= 0.0390320 0.0000000 0.0000000
R(2)= 0.0000000 25.6200000 0.0000000 G(2)= 0.0000000 0.0390320 0.0000000
R(3)= 0.0000000 0.0000000 25.6200000 G(3)= 0.0000000 0.0000000 0.0390320
Unit cell volume ucvol= 1.6816568E+04 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= 60 60 60
ecut(hartree)= 6.000 => boxcut(ratio)= 2.12389
--------------------------------------------------------------------------------
P newkpt: treating 520 bands with npw= 588 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 1175.000 1175.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 1, nline: 2, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-03, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -609.50668320678 -6.095E+02 9.884E-04 1.276E+02 8.694E-04 8.694E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.68662572E-03 sigma(3 2)= -1.43897610E-07
sigma(2 2)= -3.68548042E-03 sigma(3 1)= 3.49825797E-08
sigma(3 3)= -3.68608666E-03 sigma(2 1)= 7.53222235E-08
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
potential residual= 1.276E+02 exceeds tolvrs= 1.000E-03
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 25.6200000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 25.6200000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 25.6200000, ]
lattice_lengths: [ 25.62000, 25.62000, 25.62000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6816568E+04
convergence: {deltae: -6.095E+02, res2: 1.276E+02, residm: 9.884E-04, diffor: 8.694E-04, }
etotal : -6.09506683E+02
entropy : 0.00000000E+00
fermie : 5.07607159E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.68662572E-03, 7.53222235E-08, 3.49825797E-08, ]
- [ 7.53222235E-08, -3.68548042E-03, -1.43897610E-07, ]
- [ 3.49825797E-08, -1.43897610E-07, -3.68608666E-03, ]
pressure_GPa: 1.0845E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 1.2500E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 0.0000E+00, 1.2500E-01, Al]
- [ 1.2500E-01, 1.2500E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Al]
- [ 0.0000E+00, 1.2500E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 0.0000E+00, 3.7500E-01, Al]
- [ 1.2500E-01, 1.2500E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 2.5000E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 3.7500E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 2.5000E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 3.7500E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 2.5000E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 3.7500E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 2.5000E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 3.7500E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 1.2500E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 0.0000E+00, 1.2500E-01, Al]
- [ 3.7500E-01, 1.2500E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 0.0000E+00, 2.5000E-01, Al]
- [ 2.5000E-01, 1.2500E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 0.0000E+00, 3.7500E-01, Al]
- [ 3.7500E-01, 1.2500E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 2.5000E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 3.7500E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 2.5000E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 3.7500E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 3.7500E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 2.5000E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 3.7500E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Al]
- [ 0.0000E+00, 1.2500E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 0.0000E+00, 6.2500E-01, Al]
- [ 1.2500E-01, 1.2500E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 7.5000E-01, Al]
- [ 0.0000E+00, 1.2500E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 0.0000E+00, 8.7500E-01, Al]
- [ 1.2500E-01, 1.2500E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 2.5000E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 3.7500E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 2.5000E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 3.7500E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 2.5000E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 3.7500E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 2.5000E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 3.7500E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 2.5000E-01, 1.2500E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 0.0000E+00, 6.2500E-01, Al]
- [ 3.7500E-01, 1.2500E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 0.0000E+00, 7.5000E-01, Al]
- [ 2.5000E-01, 1.2500E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 0.0000E+00, 8.7500E-01, Al]
- [ 3.7500E-01, 1.2500E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 2.5000E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 3.7500E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 2.5000E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 3.7500E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 2.5000E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 3.7500E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 2.5000E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 3.7500E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 6.2500E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 5.0000E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 6.2500E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 6.2500E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 5.0000E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 6.2500E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 7.5000E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 8.7500E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 7.5000E-01, 1.2500E-01, Al]
- [ 1.2500E-01, 8.7500E-01, 0.0000E+00, Al]
- [ 0.0000E+00, 7.5000E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 8.7500E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 7.5000E-01, 3.7500E-01, Al]
- [ 1.2500E-01, 8.7500E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 6.2500E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 5.0000E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 6.2500E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 5.0000E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 6.2500E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 5.0000E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 6.2500E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 7.5000E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 8.7500E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 7.5000E-01, 1.2500E-01, Al]
- [ 3.7500E-01, 8.7500E-01, 0.0000E+00, Al]
- [ 2.5000E-01, 7.5000E-01, 2.5000E-01, Al]
- [ 2.5000E-01, 8.7500E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 7.5000E-01, 3.7500E-01, Al]
- [ 3.7500E-01, 8.7500E-01, 2.5000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 6.2500E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 5.0000E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 6.2500E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 6.2500E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 5.0000E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 6.2500E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 7.5000E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 8.7500E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 7.5000E-01, 6.2500E-01, Al]
- [ 1.2500E-01, 8.7500E-01, 5.0000E-01, Al]
- [ 0.0000E+00, 7.5000E-01, 7.5000E-01, Al]
- [ 0.0000E+00, 8.7500E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 7.5000E-01, 8.7500E-01, Al]
- [ 1.2500E-01, 8.7500E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 5.0000E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 6.2500E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 5.0000E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 6.2500E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 5.0000E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 6.2500E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 5.0000E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 6.2500E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 7.5000E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 8.7500E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 7.5000E-01, 6.2500E-01, Al]
- [ 3.7500E-01, 8.7500E-01, 5.0000E-01, Al]
- [ 2.5000E-01, 7.5000E-01, 7.5000E-01, Al]
- [ 2.5000E-01, 8.7500E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 7.5000E-01, 8.7500E-01, Al]
- [ 3.7500E-01, 8.7500E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 1.2500E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 0.0000E+00, 1.2500E-01, Al]
- [ 6.2500E-01, 1.2500E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 0.0000E+00, 2.5000E-01, Al]
- [ 5.0000E-01, 1.2500E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 0.0000E+00, 3.7500E-01, Al]
- [ 6.2500E-01, 1.2500E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 2.5000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 3.7500E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 2.5000E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 3.7500E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 2.5000E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 3.7500E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 2.5000E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 3.7500E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 0.0000E+00, 0.0000E+00, Al]
- [ 7.5000E-01, 1.2500E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 0.0000E+00, 1.2500E-01, Al]
- [ 8.7500E-01, 1.2500E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 0.0000E+00, 2.5000E-01, Al]
- [ 7.5000E-01, 1.2500E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 0.0000E+00, 3.7500E-01, Al]
- [ 8.7500E-01, 1.2500E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 2.5000E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 3.7500E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 2.5000E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 3.7500E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 2.5000E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 3.7500E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 2.5000E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 3.7500E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 1.2500E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 0.0000E+00, 6.2500E-01, Al]
- [ 6.2500E-01, 1.2500E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 7.5000E-01, Al]
- [ 5.0000E-01, 1.2500E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 0.0000E+00, 8.7500E-01, Al]
- [ 6.2500E-01, 1.2500E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 2.5000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 3.7500E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 2.5000E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 3.7500E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 2.5000E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 3.7500E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 2.5000E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 3.7500E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 7.5000E-01, 1.2500E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 0.0000E+00, 6.2500E-01, Al]
- [ 8.7500E-01, 1.2500E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 0.0000E+00, 7.5000E-01, Al]
- [ 7.5000E-01, 1.2500E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 0.0000E+00, 8.7500E-01, Al]
- [ 8.7500E-01, 1.2500E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 3.7500E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 2.5000E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 3.7500E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 2.5000E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 3.7500E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 2.5000E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 3.7500E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 6.2500E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 5.0000E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 6.2500E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 6.2500E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 5.0000E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 6.2500E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 7.5000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 8.7500E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 7.5000E-01, 1.2500E-01, Al]
- [ 6.2500E-01, 8.7500E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 7.5000E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 8.7500E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 7.5000E-01, 3.7500E-01, Al]
- [ 6.2500E-01, 8.7500E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 6.2500E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 5.0000E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 6.2500E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 5.0000E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 6.2500E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 5.0000E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 6.2500E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 7.5000E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 8.7500E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 7.5000E-01, 1.2500E-01, Al]
- [ 8.7500E-01, 8.7500E-01, 0.0000E+00, Al]
- [ 7.5000E-01, 7.5000E-01, 2.5000E-01, Al]
- [ 7.5000E-01, 8.7500E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 7.5000E-01, 3.7500E-01, Al]
- [ 8.7500E-01, 8.7500E-01, 2.5000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 6.2500E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 5.0000E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 6.2500E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 6.2500E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 5.0000E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 6.2500E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 7.5000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 8.7500E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 7.5000E-01, 6.2500E-01, Al]
- [ 6.2500E-01, 8.7500E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 7.5000E-01, 7.5000E-01, Al]
- [ 5.0000E-01, 8.7500E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 7.5000E-01, 8.7500E-01, Al]
- [ 6.2500E-01, 8.7500E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 5.0000E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 6.2500E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 5.0000E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 6.2500E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 5.0000E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 6.2500E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 5.0000E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 6.2500E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 7.5000E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 8.7500E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 7.5000E-01, 6.2500E-01, Al]
- [ 8.7500E-01, 8.7500E-01, 5.0000E-01, Al]
- [ 7.5000E-01, 7.5000E-01, 7.5000E-01, Al]
- [ 7.5000E-01, 8.7500E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 7.5000E-01, 8.7500E-01, Al]
- [ 8.7500E-01, 8.7500E-01, 7.5000E-01, Al]
cartesian_forces: # hartree/bohr
- [ 3.76869967E-05, 6.44499017E-04, 9.51204498E-05, ]
- [ 3.94844661E-04, 1.42194858E-04, -4.42707472E-04, ]
- [ 1.95401084E-05, 2.20792421E-04, -6.12899427E-05, ]
- [ -2.09101973E-04, 6.03023830E-04, 4.00423400E-04, ]
- [ 3.87618949E-05, 4.94098406E-04, 2.09216030E-04, ]
- [ -3.85621422E-04, -1.55508672E-04, 1.45007501E-04, ]
- [ -4.85327271E-04, 2.01440735E-04, 1.66942078E-05, ]
- [ -8.03276540E-05, -1.33356902E-04, -1.68475301E-04, ]
- [ -6.06425444E-04, -1.56507336E-04, 1.46738251E-04, ]
- [ -1.24913039E-05, -1.29104418E-04, -7.37477241E-05, ]
- [ -2.82106172E-04, -4.45866736E-04, 2.71989044E-04, ]
- [ 4.34431713E-05, 7.94696252E-06, -8.22047110E-05, ]
- [ 2.00336580E-04, 5.23674522E-04, -9.22347892E-05, ]
- [ 1.01998404E-04, 1.25703771E-04, -2.32526942E-04, ]
- [ -4.82849304E-05, 2.49620488E-04, 2.55333946E-04, ]
- [ -1.72161537E-04, -2.72382371E-05, -2.60241879E-04, ]
- [ 3.42379774E-04, -3.57359310E-04, -4.53421927E-05, ]
- [ -5.29301143E-04, -9.71551308E-05, -1.14609464E-04, ]
- [ -1.93973154E-04, -4.78008843E-05, -1.16357353E-04, ]
- [ -3.83745486E-05, -8.12346766E-05, -3.08278162E-04, ]
- [ 7.42948543E-06, 9.23167808E-05, 4.07149664E-05, ]
- [ 3.08083832E-04, 4.84154525E-04, 3.98105285E-04, ]
- [ 2.13641327E-04, -1.24962825E-04, -6.08161827E-05, ]
- [ 2.61797051E-04, -6.36534581E-04, 1.24615350E-04, ]
- [ -8.73744318E-05, 4.08269968E-05, -3.27520947E-05, ]
- [ -1.99652224E-04, -8.53187643E-06, 4.26855640E-04, ]
- [ 3.50265267E-05, -3.61304339E-05, 2.87601789E-04, ]
- [ -1.01283063E-04, 5.43464538E-04, -7.60072540E-05, ]
- [ -3.94179300E-04, -4.58790369E-04, 2.47547154E-04, ]
- [ -3.76983693E-04, -3.73703084E-05, -1.47036928E-04, ]
- [ -1.01262552E-04, -1.74546691E-04, 6.15507833E-05, ]
- [ -1.85650824E-04, 5.55409032E-04, 3.11904247E-05, ]
- [ -4.02832520E-04, 1.85076863E-04, -1.71181396E-04, ]
- [ -3.10936766E-04, -1.95970009E-04, 1.90315640E-05, ]
- [ 1.53447254E-04, -8.45115061E-05, 1.75189262E-04, ]
- [ 4.29561956E-04, 2.19187674E-04, -2.02334762E-04, ]
- [ -4.59254588E-04, 4.77731059E-04, -5.66598637E-04, ]
- [ -2.72880526E-04, -4.77084877E-05, 4.08608284E-06, ]
- [ 8.06398472E-05, -8.42026982E-05, -9.76939335E-05, ]
- [ -8.54683214E-05, -1.62679223E-04, -1.81331166E-04, ]
- [ -2.26795398E-05, 2.98090251E-04, 2.75887700E-05, ]
- [ 3.21331617E-04, -5.78240398E-05, -2.33224872E-04, ]
- [ -3.18304794E-04, -2.41363430E-04, -2.87035085E-05, ]
- [ -2.80380467E-04, 5.55778355E-05, -5.12904372E-04, ]
- [ -2.32631812E-04, 1.16224681E-04, 5.39992058E-05, ]
- [ -1.52800932E-04, -2.63654315E-04, 4.53749869E-05, ]
- [ -2.77334467E-04, -6.83707010E-05, -4.65312163E-05, ]
- [ 2.24125371E-05, -8.44506735E-05, 1.60709866E-05, ]
- [ 1.21075567E-04, 1.80436281E-04, -1.25266117E-04, ]
- [ -1.16035592E-04, 1.44022931E-04, -1.36501213E-04, ]
- [ 1.26679013E-04, -3.99456399E-04, 3.23161792E-04, ]
- [ -3.01206924E-05, -2.59495062E-04, 1.02857234E-04, ]
- [ 5.49146363E-04, -6.14946612E-04, 7.56821299E-05, ]
- [ 1.00015645E-04, 1.96158000E-04, -2.61655914E-05, ]
- [ 1.40365180E-04, -3.96270883E-04, 4.62279341E-05, ]
- [ 1.82741562E-04, -2.41523294E-04, 1.23683295E-04, ]
- [ -2.21399470E-04, -6.11683581E-04, -7.64912322E-04, ]
- [ 4.70787759E-04, -8.88943645E-05, 1.14127228E-04, ]
- [ 8.67350032E-05, -3.00984924E-04, 2.74067682E-04, ]
- [ -5.82101561E-05, 6.08640279E-04, -1.60777489E-04, ]
- [ 4.53417097E-05, -1.77665019E-04, -3.79745526E-06, ]
- [ 2.77268695E-04, 3.09644559E-05, 3.25670811E-04, ]
- [ 3.09033248E-05, -1.22217227E-05, -2.76381781E-04, ]
- [ 1.52073507E-04, -3.07502943E-04, -6.31704663E-05, ]
- [ -1.31276640E-04, -2.99731390E-04, 1.78252554E-04, ]
- [ 2.48118999E-04, -2.01192546E-04, 3.14262901E-04, ]
- [ -2.91474073E-04, -3.03751827E-04, -1.34442919E-04, ]
- [ 3.00364489E-04, -8.13939327E-05, -3.05327564E-04, ]
- [ -3.24957655E-04, -2.90337860E-04, -7.25021946E-05, ]
- [ 7.83479334E-05, 3.90545372E-04, 1.59456141E-04, ]
- [ 3.20310832E-04, -5.00648531E-05, 4.56622634E-04, ]
- [ -1.22384921E-05, 6.84285693E-05, 4.85953863E-05, ]
- [ 1.40405810E-04, 2.70178654E-04, 1.89031518E-04, ]
- [ 1.13627912E-04, -6.76932374E-05, -1.23765186E-04, ]
- [ -8.67119999E-05, 2.80270090E-04, 1.56758343E-04, ]
- [ -1.31774385E-04, 2.22948937E-04, -9.08063005E-05, ]
- [ 8.77389865E-05, -2.92446255E-04, -8.95871324E-05, ]
- [ -3.88760948E-05, 4.41233131E-05, 2.70428223E-04, ]
- [ -2.39359989E-04, 1.34840042E-04, 2.68407717E-04, ]
- [ 5.46645152E-06, -4.48077898E-04, 2.23752177E-04, ]
- [ -1.00819746E-04, 9.17668737E-05, -3.87888880E-04, ]
- [ 1.90541432E-04, -5.43156356E-05, -3.72422990E-04, ]
- [ 7.52817448E-05, 1.46956089E-05, -1.48705074E-04, ]
- [ 1.83239631E-04, 1.21401904E-04, 2.36015842E-04, ]
- [ -1.90282346E-05, -5.36969291E-04, 1.58756954E-04, ]
- [ 3.46717808E-04, -1.56666314E-04, 1.71708324E-04, ]
- [ 8.10017061E-05, -1.82401663E-04, 1.51335178E-04, ]
- [ 4.31343294E-04, -8.73580855E-05, 3.77493248E-05, ]
- [ 3.81048291E-04, -4.54446527E-04, -1.27800762E-04, ]
- [ 2.10191727E-04, 2.93114773E-04, -2.87965603E-04, ]
- [ -1.05296046E-04, -1.21096641E-04, -1.78839395E-04, ]
- [ -1.04272460E-04, -4.43657493E-05, -5.77813950E-05, ]
- [ 3.11536775E-04, 4.15895368E-04, -3.36034313E-04, ]
- [ -5.02317083E-05, 3.50754887E-04, -1.16341899E-04, ]
- [ 9.49777751E-05, -1.18156949E-04, 3.39741698E-04, ]
- [ 1.82829496E-04, -2.78072697E-05, -3.33359648E-05, ]
- [ 3.68423130E-04, -4.66747980E-05, 2.38937763E-04, ]
- [ -7.95760250E-05, -5.11970959E-05, -1.13989441E-04, ]
- [ -1.24183125E-04, 3.05439917E-04, 6.34898050E-05, ]
- [ -4.25153120E-05, 2.55306643E-04, -1.88370354E-04, ]
- [ -8.45281803E-05, 1.10174118E-04, 6.45608711E-05, ]
- [ 1.78695511E-04, -1.79369067E-04, -1.14652317E-04, ]
- [ 2.71844341E-04, 3.87143799E-04, -3.05802439E-04, ]
- [ 4.63637512E-04, -3.31514168E-04, 1.85695538E-04, ]
- [ 2.68639274E-04, 8.30478128E-05, 1.30332768E-04, ]
- [ 8.38244867E-05, -1.23288180E-04, 1.05678689E-05, ]
- [ -3.07773987E-04, 4.52033495E-05, 1.00124215E-04, ]
- [ -2.27782832E-04, -2.24229790E-04, 9.69324207E-05, ]
- [ 2.78736145E-04, -3.47701615E-04, -2.97356835E-04, ]
- [ -4.51259708E-04, 9.99865349E-05, -7.03067439E-05, ]
- [ 1.39076764E-04, 3.04451634E-04, -2.36671930E-04, ]
- [ 5.60360620E-04, -6.18699909E-05, 2.68880020E-05, ]
- [ 3.43545835E-04, 3.66390943E-04, 3.21442952E-04, ]
- [ 6.09271909E-05, 4.62004951E-05, 2.42009572E-04, ]
- [ 1.36914060E-04, 6.76232857E-05, -2.72509842E-04, ]
- [ -4.47604094E-05, -4.12802341E-04, -1.18533231E-04, ]
- [ -3.87912366E-04, 5.01406617E-04, 3.33678215E-04, ]
- [ 4.03916352E-04, -7.13202288E-04, -3.87058240E-04, ]
- [ -4.92798708E-04, 7.38987050E-05, 3.24148020E-04, ]
- [ -1.04637365E-04, 6.02930806E-04, 4.66225354E-04, ]
- [ -8.97607679E-06, -1.27291722E-04, 7.68654742E-05, ]
- [ 5.52806903E-04, 5.24073685E-05, 5.95974854E-04, ]
- [ -1.80899285E-04, 1.74379293E-04, 2.92802272E-04, ]
- [ -8.11372455E-05, 9.67957850E-05, 7.77998443E-04, ]
- [ 3.17119281E-04, 5.08093430E-04, -1.13729316E-04, ]
- [ 1.52023768E-04, 3.16770879E-04, -2.46568141E-04, ]
- [ 2.73668633E-05, 6.06535537E-05, 6.36092053E-05, ]
- [ -2.52951934E-04, 2.48542132E-04, -2.30483971E-04, ]
- [ 1.11956061E-04, 2.82973612E-04, -4.38546685E-04, ]
- [ -1.13094415E-04, 9.30235396E-06, 1.43845257E-05, ]
- [ 2.02501866E-04, -4.08878782E-05, -5.13312865E-04, ]
- [ -1.86919798E-04, -6.46990075E-04, -1.61773802E-04, ]
- [ -3.09211507E-04, -9.40561739E-05, 7.32736581E-05, ]
- [ -5.69854317E-05, 1.96321870E-04, 1.04596833E-04, ]
- [ 6.88059006E-05, -5.74424853E-04, -1.02334031E-04, ]
- [ 4.18039170E-04, 9.36140345E-05, -2.13764995E-04, ]
- [ 2.30373512E-04, 4.05686786E-06, -4.11891915E-04, ]
- [ 1.22921030E-04, 4.42322369E-04, -1.42979733E-04, ]
- [ -1.14003578E-04, 2.64638408E-04, 2.22876056E-04, ]
- [ -3.14881594E-04, -1.78863473E-04, -4.72269537E-05, ]
- [ 4.06952097E-04, 1.00678725E-04, 3.14907035E-04, ]
- [ -2.03308011E-05, 3.55851315E-04, -3.48956468E-04, ]
- [ -1.90615630E-05, -2.50608642E-04, -5.08963580E-04, ]
- [ -3.11984175E-04, 1.79955159E-04, -1.90060365E-04, ]
- [ -5.97223776E-05, -8.88375404E-05, -6.52840077E-06, ]
- [ 3.58480048E-05, -1.55154674E-04, 3.61596666E-04, ]
- [ -4.62891596E-05, -1.26522087E-04, -1.87325860E-04, ]
- [ -8.24072814E-05, 1.62535519E-04, -2.34591791E-04, ]
- [ -3.99241851E-06, 7.50825210E-04, -1.23722413E-04, ]
- [ 2.46777376E-04, 1.22674941E-04, -2.74130009E-04, ]
- [ -1.21588095E-05, 3.53732318E-04, -1.90163882E-04, ]
- [ -7.73500286E-05, -6.98364035E-04, 3.50177098E-04, ]
- [ 4.03130209E-04, 1.16831048E-04, -3.33561903E-04, ]
- [ -5.21844826E-05, 3.23124150E-06, -1.65713154E-05, ]
- [ -6.13625761E-06, 7.14987367E-05, -2.55235104E-04, ]
- [ -3.13566221E-04, -2.34696029E-04, 1.06861579E-04, ]
- [ -3.49150291E-04, -3.87102633E-04, -4.90862970E-04, ]
- [ 1.53066982E-05, 2.23733433E-04, -2.53818141E-05, ]
- [ -4.11665467E-04, 1.37401221E-04, 3.10967052E-04, ]
- [ 5.35385205E-05, 3.11726431E-04, 1.67102656E-04, ]
- [ -1.11635402E-04, 1.60153157E-04, -3.46124217E-05, ]
- [ 5.90651902E-05, -1.64351753E-04, -7.86619161E-05, ]
- [ -1.20970575E-04, -6.10905097E-06, 1.73121933E-04, ]
- [ 6.02692804E-05, 5.99975043E-05, 2.97739785E-04, ]
- [ -5.73906933E-04, 2.23601981E-04, -1.11118398E-04, ]
- [ -6.05511115E-04, -2.62351842E-04, 9.11766720E-05, ]
- [ -2.90460561E-05, 2.57375388E-04, 4.68763191E-05, ]
- [ 5.80801426E-04, 3.64708684E-04, -3.10225844E-04, ]
- [ 4.99707371E-05, -6.39671192E-04, -2.48298639E-04, ]
- [ 2.82156249E-05, -2.33659258E-04, 5.76482932E-04, ]
- [ 3.03500060E-04, -5.25088466E-05, 2.69187390E-05, ]
- [ 4.90618685E-04, -1.49937267E-04, -1.03143015E-04, ]
- [ 3.17035656E-04, 2.81560976E-04, 8.34727788E-06, ]
- [ 1.01564793E-04, -3.38926437E-05, -8.85331604E-05, ]
- [ -4.29375973E-04, 3.21788757E-04, -9.74150258E-05, ]
- [ -3.52439185E-04, -5.01805308E-04, -2.94783618E-05, ]
- [ 4.79242312E-04, 4.76441241E-04, 8.21937820E-05, ]
- [ -3.17770382E-05, 2.61340659E-04, 2.49696644E-04, ]
- [ -2.76669214E-04, 4.26934675E-04, -1.62329361E-04, ]
- [ -3.01136100E-04, -1.96558985E-04, 8.50305568E-05, ]
- [ 1.33923801E-04, 2.51970055E-04, -9.20514934E-05, ]
- [ 2.82469827E-04, -2.28229235E-04, -3.09891508E-05, ]
- [ -2.81394809E-04, 7.22577183E-05, 1.00808530E-04, ]
- [ 4.15888469E-04, -3.62071592E-04, -2.32815894E-04, ]
- [ 4.51821831E-04, 3.33730311E-05, 1.72094024E-04, ]
- [ 6.58180338E-05, -7.02912346E-04, -4.38345773E-04, ]
- [ 1.18209945E-04, -2.61654608E-04, -1.15397412E-04, ]
- [ 5.16890774E-05, -1.60042582E-04, 1.46262797E-04, ]
- [ -4.78440413E-04, -2.89965942E-04, -3.28105292E-04, ]
- [ 3.79332349E-04, 2.18052678E-04, 2.51485222E-04, ]
- [ 1.30278747E-04, 1.64672333E-05, 5.71187789E-04, ]
- [ 1.52363190E-05, 2.98180131E-04, 4.94898513E-04, ]
- [ -2.91424116E-04, -1.70239579E-04, 4.09583930E-04, ]
- [ -6.10610744E-05, -3.51985606E-04, 2.29574385E-04, ]
- [ -3.94343092E-04, -1.45888777E-04, 1.01748676E-04, ]
- [ -3.91854456E-04, 9.14621145E-05, 2.52505668E-04, ]
- [ -1.23559152E-04, 3.61908324E-05, 2.67976315E-04, ]
- [ -1.40016898E-04, -3.87975952E-04, -4.00932275E-04, ]
- [ -3.40483874E-04, 2.21499211E-04, -1.30060532E-04, ]
- [ -2.85821516E-04, 8.59053541E-05, -1.99563614E-04, ]
- [ 8.19920604E-05, 1.51074762E-05, -1.52136324E-04, ]
- [ -1.41289435E-04, -1.57054192E-05, -4.53015681E-05, ]
- [ -3.72978982E-04, -1.91587749E-04, 1.15919571E-04, ]
- [ 2.13660811E-04, -2.39368376E-04, 2.98956596E-04, ]
- [ 2.78510184E-04, -4.94389281E-04, 1.12917186E-04, ]
- [ 6.28270857E-04, 1.00184979E-04, -1.14783896E-04, ]
- [ 6.22322240E-06, -2.77976641E-04, -2.53771214E-04, ]
- [ -2.15759924E-04, 1.77652378E-04, 2.32412468E-04, ]
- [ 3.18624493E-04, -4.43997490E-04, 9.15847417E-05, ]
- [ -4.35894685E-05, -3.39890385E-04, -1.18206731E-04, ]
- [ -2.39093846E-04, -1.46060751E-04, -4.35268873E-04, ]
- [ -1.01255944E-04, -1.17122546E-04, 5.71027688E-05, ]
- [ 4.38960752E-06, -3.80436705E-04, 3.28565169E-04, ]
- [ -2.34339655E-04, 1.96274842E-04, 8.80552143E-05, ]
- [ 2.10161347E-04, 4.59996723E-06, -2.90070517E-04, ]
- [ -2.02878928E-04, -9.35742349E-05, 1.49118177E-04, ]
- [ 1.58738489E-05, 3.50167393E-04, 1.08808095E-05, ]
- [ -1.58113722E-05, 1.75132903E-04, -7.03485733E-04, ]
- [ 1.99723402E-04, 4.59282471E-05, -1.28732031E-05, ]
- [ -1.19286926E-04, 6.53664395E-05, 1.23913727E-04, ]
- [ -1.67894844E-04, -3.66089188E-04, 1.90157063E-04, ]
- [ -1.76361865E-04, -6.59652601E-05, 1.24987782E-04, ]
- [ 3.08359590E-04, 4.23630857E-05, 3.83753234E-05, ]
- [ 2.43493734E-05, 1.01854731E-04, 3.82837740E-05, ]
- [ -2.90885027E-04, 1.65647300E-04, -1.09680330E-04, ]
- [ -2.65008998E-04, -2.85519728E-04, 2.70605476E-05, ]
- [ -3.25168771E-04, 3.33027888E-04, -2.58690986E-05, ]
- [ -9.18738580E-05, 8.65535918E-05, -4.55317192E-04, ]
- [ 9.42678356E-05, -8.82504161E-05, -3.50471227E-05, ]
- [ 5.43510066E-05, 9.76062716E-05, 9.50374906E-06, ]
- [ -1.01391166E-04, -5.52538196E-05, 4.27609913E-04, ]
- [ 1.10082522E-04, -1.34032529E-04, 1.75820231E-04, ]
- [ 6.70129529E-05, 1.88285606E-04, -3.43315765E-04, ]
- [ -2.26361563E-04, 5.38087924E-06, 3.62401157E-04, ]
- [ -1.11427595E-04, -1.68431246E-04, 2.55835665E-04, ]
- [ 1.92798624E-04, 4.34513539E-05, -5.61937687E-05, ]
- [ -5.54417403E-05, -1.37330150E-04, -1.55480873E-04, ]
- [ -4.29390328E-04, 1.29023681E-04, 1.84077888E-04, ]
- [ -2.85279047E-04, -1.14940828E-04, 5.22283071E-04, ]
- [ 3.69519700E-05, 5.11164629E-04, 9.11881552E-05, ]
- [ 2.89936633E-04, 1.61508098E-04, -5.47421764E-05, ]
- [ -6.28570662E-05, -2.87099868E-04, -6.92431965E-05, ]
- [ -2.29516736E-05, 3.33122383E-04, 1.59352607E-04, ]
- [ 3.31106811E-04, -3.48188282E-05, -2.20584314E-04, ]
- [ 8.69412202E-04, 2.29293086E-04, 2.06094083E-04, ]
- [ 6.76009842E-05, 5.16492260E-06, 1.13531684E-04, ]
- [ -2.55560148E-04, -3.60568262E-04, 8.79003475E-05, ]
- [ -1.83342867E-04, -3.23894174E-04, -2.62120497E-04, ]
- [ 1.26739201E-04, 9.57537215E-06, 8.52475953E-05, ]
- [ 2.40140109E-04, 2.79338891E-04, -2.08659210E-04, ]
- [ -2.36705028E-05, 4.72166354E-05, -5.88532369E-05, ]
- [ -7.38628154E-05, -3.76920683E-05, -7.07953029E-05, ]
- [ -1.32902797E-05, 3.06438338E-04, -5.65286520E-05, ]
- [ 2.24168874E-04, -1.31381616E-04, 3.33409022E-04, ]
- [ 3.92402256E-05, 6.81159708E-04, 7.84817402E-05, ]
- [ 1.79338140E-05, 2.78646315E-04, -2.12184903E-04, ]
force_length_stats: {min: 5.48476950E-05, max: 1.00412419E-03, mean: 4.09230801E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.37273946
2 2.00000 1.33862970
3 2.00000 1.33878170
4 2.00000 1.33821356
5 2.00000 1.37294189
6 2.00000 1.33803138
7 2.00000 1.33830184
8 2.00000 1.33897850
9 2.00000 1.37259181
10 2.00000 1.33883122
11 2.00000 1.33896832
12 2.00000 1.33827944
13 2.00000 1.37230189
14 2.00000 1.33873017
15 2.00000 1.33859856
16 2.00000 1.33848898
17 2.00000 1.37222914
18 2.00000 1.33917494
19 2.00000 1.33884987
20 2.00000 1.33840941
21 2.00000 1.37194258
22 2.00000 1.33760700
23 2.00000 1.33783812
24 2.00000 1.33867920
25 2.00000 1.37207359
26 2.00000 1.33792903
27 2.00000 1.33694314
28 2.00000 1.33837155
29 2.00000 1.37282716
30 2.00000 1.33756822
31 2.00000 1.33778097
32 2.00000 1.33805102
33 2.00000 1.37291837
34 2.00000 1.33921327
35 2.00000 1.33827659
36 2.00000 1.33847465
37 2.00000 1.37340767
38 2.00000 1.33831143
39 2.00000 1.33743525
40 2.00000 1.33820847
41 2.00000 1.37298908
42 2.00000 1.33861490
43 2.00000 1.33787335
44 2.00000 1.33864497
45 2.00000 1.37268465
46 2.00000 1.33808039
47 2.00000 1.33798497
48 2.00000 1.33747489
49 2.00000 1.37247804
50 2.00000 1.33795709
51 2.00000 1.33856754
52 2.00000 1.33846352
53 2.00000 1.37323999
54 2.00000 1.33803045
55 2.00000 1.33889068
56 2.00000 1.33860254
57 2.00000 1.37239490
58 2.00000 1.33777096
59 2.00000 1.33843336
60 2.00000 1.33792435
61 2.00000 1.37257027
62 2.00000 1.33845496
63 2.00000 1.33838508
64 2.00000 1.33883472
65 2.00000 1.37225521
66 2.00000 1.33887883
67 2.00000 1.33810479
68 2.00000 1.33774541
69 2.00000 1.37162328
70 2.00000 1.33778854
71 2.00000 1.33772582
72 2.00000 1.33750586
73 2.00000 1.37249070
74 2.00000 1.33797314
75 2.00000 1.33729569
76 2.00000 1.33821776
77 2.00000 1.37301129
78 2.00000 1.33866395
79 2.00000 1.33879277
80 2.00000 1.33797164
81 2.00000 1.37281453
82 2.00000 1.33801686
83 2.00000 1.33822221
84 2.00000 1.33965875
85 2.00000 1.37341669
86 2.00000 1.33858699
87 2.00000 1.33882799
88 2.00000 1.33803788
89 2.00000 1.37221345
90 2.00000 1.33808515
91 2.00000 1.33822243
92 2.00000 1.33845342
93 2.00000 1.37295098
94 2.00000 1.33834925
95 2.00000 1.33867319
96 2.00000 1.33795567
97 2.00000 1.37329151
98 2.00000 1.33834973
99 2.00000 1.33826770
100 2.00000 1.33811530
101 2.00000 1.37275541
102 2.00000 1.33805967
103 2.00000 1.33867676
104 2.00000 1.33854613
105 2.00000 1.37312254
106 2.00000 1.33775672
107 2.00000 1.33847102
108 2.00000 1.33804272
109 2.00000 1.37276203
110 2.00000 1.33846291
111 2.00000 1.33821305
112 2.00000 1.33846343
113 2.00000 1.37273529
114 2.00000 1.33804333
115 2.00000 1.33864679
116 2.00000 1.33760141
117 2.00000 1.37335142
118 2.00000 1.33958128
119 2.00000 1.33845778
120 2.00000 1.33872424
121 2.00000 1.37232265
122 2.00000 1.33915068
123 2.00000 1.33860377
124 2.00000 1.33856094
125 2.00000 1.37321616
126 2.00000 1.33917175
127 2.00000 1.33816596
128 2.00000 1.34004377
129 2.00000 1.37264112
130 2.00000 1.33774751
131 2.00000 1.33790536
132 2.00000 1.33806054
133 2.00000 1.37296432
134 2.00000 1.33871635
135 2.00000 1.33818356
136 2.00000 1.33829048
137 2.00000 1.37219879
138 2.00000 1.33860683
139 2.00000 1.33836628
140 2.00000 1.33870030
141 2.00000 1.37344448
142 2.00000 1.33816321
143 2.00000 1.33855821
144 2.00000 1.33828323
145 2.00000 1.37352123
146 2.00000 1.33839507
147 2.00000 1.33842739
148 2.00000 1.33947522
149 2.00000 1.37302581
150 2.00000 1.33868098
151 2.00000 1.33888057
152 2.00000 1.33876794
153 2.00000 1.37301604
154 2.00000 1.33854165
155 2.00000 1.33796390
156 2.00000 1.33936677
157 2.00000 1.37257747
158 2.00000 1.33805024
159 2.00000 1.33777744
160 2.00000 1.33862718
161 2.00000 1.37195056
162 2.00000 1.33908027
163 2.00000 1.33860316
164 2.00000 1.33871170
165 2.00000 1.37322057
166 2.00000 1.33871660
167 2.00000 1.33744901
168 2.00000 1.33884241
169 2.00000 1.37172891
170 2.00000 1.33780024
171 2.00000 1.33920154
172 2.00000 1.33767318
173 2.00000 1.37307421
174 2.00000 1.33807131
175 2.00000 1.33740020
176 2.00000 1.33817301
177 2.00000 1.37270321
178 2.00000 1.33873844
179 2.00000 1.33948579
180 2.00000 1.33920776
181 2.00000 1.37294023
182 2.00000 1.33773805
183 2.00000 1.33867675
184 2.00000 1.33865123
185 2.00000 1.37269167
186 2.00000 1.33854642
187 2.00000 1.33878437
188 2.00000 1.33841230
189 2.00000 1.37221057
190 2.00000 1.33901849
191 2.00000 1.33835200
192 2.00000 1.33779684
193 2.00000 1.37393493
194 2.00000 1.33899148
195 2.00000 1.33906751
196 2.00000 1.33782756
197 2.00000 1.37351527
198 2.00000 1.33835087
199 2.00000 1.33838034
200 2.00000 1.33859994
201 2.00000 1.37294097
202 2.00000 1.33807523
203 2.00000 1.33879451
204 2.00000 1.33881949
205 2.00000 1.37210778
206 2.00000 1.33899675
207 2.00000 1.33929716
208 2.00000 1.33844290
209 2.00000 1.37325883
210 2.00000 1.33823629
211 2.00000 1.33854404
212 2.00000 1.33754429
213 2.00000 1.37360136
214 2.00000 1.33873196
215 2.00000 1.33816684
216 2.00000 1.33789894
217 2.00000 1.37257820
218 2.00000 1.33759809
219 2.00000 1.33803787
220 2.00000 1.33810809
221 2.00000 1.37299316
222 2.00000 1.33810592
223 2.00000 1.33826971
224 2.00000 1.33754224
225 2.00000 1.37319740
226 2.00000 1.33808124
227 2.00000 1.33739337
228 2.00000 1.33806832
229 2.00000 1.37306168
230 2.00000 1.33846005
231 2.00000 1.33749411
232 2.00000 1.33703037
233 2.00000 1.37163334
234 2.00000 1.33761945
235 2.00000 1.33807095
236 2.00000 1.33822228
237 2.00000 1.37224288
238 2.00000 1.33838164
239 2.00000 1.33902347
240 2.00000 1.33829751
241 2.00000 1.37198702
242 2.00000 1.33848404
243 2.00000 1.33827763
244 2.00000 1.33866902
245 2.00000 1.37300223
246 2.00000 1.33730159
247 2.00000 1.33907786
248 2.00000 1.33817694
249 2.00000 1.37256838
250 2.00000 1.33864848
251 2.00000 1.33813554
252 2.00000 1.33870607
253 2.00000 1.37162317
254 2.00000 1.33882238
255 2.00000 1.33861553
256 2.00000 1.33820187
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 81.044E-06; max= 98.843E-05
0.0000 0.0000 0.0000 1 9.88434E-04 kpt; spin; max resid(k); each band:
8.07E-04 2.01E-07 2.13E-07 2.38E-07 2.76E-07 2.83E-07 3.00E-07 1.94E-07
2.11E-07 2.31E-07 2.35E-07 2.45E-07 2.53E-07 2.88E-07 2.96E-07 3.09E-07
3.27E-07 3.51E-07 3.67E-07 1.44E-07 1.44E-07 1.61E-07 1.82E-07 1.93E-07
2.25E-07 2.43E-07 2.70E-07 1.81E-07 1.95E-07 2.13E-07 2.45E-07 2.54E-07
3.03E-07 1.07E-07 1.15E-07 1.27E-07 1.25E-07 1.33E-07 1.41E-07 1.41E-07
1.56E-07 1.58E-07 1.71E-07 1.78E-07 1.77E-07 1.94E-07 2.06E-07 2.15E-07
2.32E-07 2.69E-07 2.67E-07 2.82E-07 3.01E-07 3.12E-07 3.27E-07 3.58E-07
4.41E-07 1.07E-07 1.25E-07 1.31E-07 1.42E-07 1.57E-07 1.60E-07 1.65E-07
1.74E-07 1.93E-07 1.98E-07 2.09E-07 2.23E-07 2.35E-07 2.55E-07 2.64E-07
2.77E-07 2.95E-07 3.19E-07 3.20E-07 3.48E-07 3.77E-07 3.98E-07 4.68E-07
4.83E-07 1.81E-07 2.04E-07 2.33E-07 2.49E-07 2.70E-07 3.31E-07 3.39E-07
3.79E-07 4.20E-07 5.10E-07 5.88E-07 6.43E-07 1.78E-07 1.81E-07 1.99E-07
2.16E-07 2.33E-07 2.50E-07 2.53E-07 2.82E-07 3.09E-07 3.32E-07 3.46E-07
3.56E-07 3.97E-07 4.13E-07 4.40E-07 5.23E-07 5.30E-07 5.45E-07 6.31E-07
6.94E-07 8.01E-07 8.96E-07 9.88E-07 1.11E-06 2.72E-07 3.43E-07 4.53E-07
4.76E-07 5.28E-07 6.68E-07 1.85E-07 2.31E-07 2.78E-07 2.91E-07 3.17E-07
3.45E-07 3.55E-07 3.73E-07 4.37E-07 4.73E-07 4.91E-07 5.36E-07 5.65E-07
6.04E-07 7.18E-07 7.23E-07 7.52E-07 7.91E-07 9.03E-07 9.11E-07 9.43E-07
1.07E-06 1.42E-06 1.76E-06 2.86E-07 3.11E-07 3.30E-07 3.73E-07 3.83E-07
4.18E-07 4.51E-07 5.11E-07 5.20E-07 6.02E-07 6.28E-07 6.85E-07 7.05E-07
8.19E-07 8.54E-07 8.87E-07 9.52E-07 1.14E-06 1.23E-06 1.32E-06 1.35E-06
1.55E-06 1.85E-06 2.12E-06 4.92E-07 7.42E-07 9.37E-07 1.02E-06 6.00E-07
6.61E-07 6.88E-07 7.41E-07 8.52E-07 8.90E-07 9.58E-07 1.03E-06 1.16E-06
1.32E-06 1.34E-06 1.42E-06 1.63E-06 1.78E-06 2.02E-06 2.24E-06 2.32E-06
2.51E-06 2.63E-06 2.99E-06 3.33E-06 3.62E-06 4.90E-06 5.33E-06 4.66E-07
5.83E-07 6.80E-07 7.54E-07 8.15E-07 8.54E-07 9.48E-07 9.85E-07 1.09E-06
1.15E-06 1.25E-06 1.36E-06 1.56E-06 1.57E-06 1.73E-06 2.05E-06 2.05E-06
2.21E-06 2.44E-06 2.74E-06 3.01E-06 3.51E-06 3.99E-06 4.37E-06 1.45E-06
1.77E-06 2.67E-06 3.07E-06 3.08E-06 4.00E-06 4.46E-06 1.54E-06 1.83E-06
2.04E-06 2.11E-06 2.65E-06 2.62E-06 2.84E-06 3.10E-06 3.60E-06 4.01E-06
4.13E-06 4.57E-06 4.93E-06 5.28E-06 5.68E-06 6.74E-06 7.86E-06 8.01E-06
8.43E-06 9.67E-06 1.02E-05 1.07E-05 1.24E-05 1.53E-05 3.04E-06 3.70E-06
3.94E-06 4.52E-06 4.88E-06 6.34E-06 6.89E-06 7.33E-06 8.14E-06 9.91E-06
1.20E-05 1.41E-05 4.64E-06 5.55E-06 6.10E-06 7.19E-06 7.80E-06 8.77E-06
1.04E-05 1.15E-05 1.32E-05 1.35E-05 1.71E-05 2.45E-05 5.03E-06 5.78E-06
6.64E-06 8.08E-06 8.68E-06 9.98E-06 1.22E-05 1.43E-05 1.52E-05 1.90E-05
2.01E-05 2.80E-05 3.72E-06 4.09E-06 4.99E-06 5.86E-06 6.10E-06 6.61E-06
7.44E-06 8.85E-06 1.02E-05 1.07E-05 1.13E-05 1.14E-05 1.36E-05 1.42E-05
1.65E-05 1.71E-05 1.83E-05 1.99E-05 2.03E-05 2.31E-05 2.51E-05 2.93E-05
3.48E-05 4.06E-05 1.06E-05 1.30E-05 2.08E-05 1.04E-05 1.12E-05 1.28E-05
1.56E-05 1.72E-05 1.89E-05 2.06E-05 2.37E-05 2.60E-05 2.97E-05 3.69E-05
4.42E-05 1.08E-05 1.61E-05 1.82E-05 1.99E-05 2.29E-05 2.42E-05 3.10E-05
3.45E-05 3.41E-05 4.64E-05 5.49E-05 6.68E-05 9.56E-06 1.01E-05 1.11E-05
1.28E-05 1.36E-05 1.56E-05 2.00E-05 1.96E-05 2.03E-05 2.32E-05 2.74E-05
2.95E-05 3.39E-05 3.35E-05 3.49E-05 4.07E-05 4.32E-05 5.01E-05 5.60E-05
6.13E-05 7.25E-05 7.42E-05 8.44E-05 9.15E-05 2.69E-05 3.05E-05 4.16E-05
5.59E-05 5.77E-05 8.57E-05 1.08E-05 1.33E-05 1.49E-05 1.86E-05 2.01E-05
2.06E-05 2.33E-05 2.69E-05 3.08E-05 3.23E-05 3.51E-05 4.04E-05 4.54E-05
4.72E-05 4.66E-05 5.29E-05 6.14E-05 6.55E-05 6.93E-05 7.35E-05 9.99E-05
1.06E-04 1.37E-04 1.45E-04 4.12E-05 4.44E-05 5.11E-05 5.63E-05 6.57E-05
7.36E-05 8.70E-05 9.13E-05 9.61E-05 1.08E-04 1.21E-04 1.43E-04 3.44E-05
4.98E-05 5.32E-05 5.90E-05 6.99E-05 6.92E-05 7.59E-05 7.74E-05 9.74E-05
1.03E-04 1.09E-04 1.33E-04 1.40E-04 1.44E-04 1.42E-04 1.62E-04 2.02E-04
2.14E-04 2.04E-04 2.42E-04 2.54E-04 2.67E-04 2.87E-04 3.35E-04 1.02E-04
1.29E-04 1.58E-04 1.64E-04 1.91E-04 1.97E-04 2.13E-04 2.32E-04 3.24E-04
3.23E-04 3.98E-04 4.26E-04 8.49E-05 8.65E-05 8.20E-05 7.07E-05 1.13E-04
9.82E-05 9.22E-05 1.01E-04 1.02E-04 1.02E-04 1.02E-04 1.32E-04 1.35E-04
1.42E-04 1.67E-04 1.57E-04 1.89E-04 1.81E-04 1.88E-04 2.52E-04 2.26E-04
2.87E-04 2.56E-04 2.72E-04 3.48E-04 4.02E-04 3.84E-04 4.31E-04 4.63E-04
4.81E-04 4.72E-04 5.25E-04 6.20E-04 7.03E-04 7.77E-04 7.43E-04 1.34E-04
1.72E-04 1.96E-04 2.26E-04 2.43E-04 2.53E-04 2.84E-04 3.10E-04 3.40E-04
3.62E-04 3.88E-04 4.80E-04 4.79E-04 5.14E-04 5.48E-04 5.60E-04 6.36E-04
6.09E-04 6.84E-04 7.09E-04 8.92E-04 9.80E-04 9.49E-04 9.88E-04 1.80E-04
2.05E-04 2.41E-04 2.72E-04 2.96E-04 2.97E-04 3.86E-04 4.17E-04 4.17E-04
4.34E-04 5.03E-04 4.81E-04 6.05E-04 6.06E-04 7.53E-04 8.29E-04 9.76E-04
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rms dE/dt= 6.6596E-03; max dE/dt= 1.9498E-02; dE/dt below (all hartree)
1 -0.000055341706 -0.016726650702 -0.002535999528
2 -0.009205721073 -0.003857618133 0.011243151820
3 0.000409581572 -0.005871287707 0.001471234728
4 0.006267391691 -0.015664056390 -0.010357861115
5 -0.000082880598 -0.012873387027 -0.005459128303
6 0.010789819977 0.003769546292 -0.003814105772
7 0.013344283840 -0.005375497505 -0.000526719208
8 0.002968193645 0.003202017947 0.004217323613
9 0.016446819032 0.003795132071 -0.003858447591
10 0.001230226355 0.003093069320 0.001790403087
11 0.008137759277 0.011208519899 -0.007067372906
12 -0.000202814898 -0.000418187054 0.002007071091
13 -0.004222424024 -0.013631127129 0.002264041695
14 -0.001702999971 -0.003435116475 0.005858326639
15 0.002147259066 -0.006609862774 -0.006640669300
16 0.005320977734 0.000483257760 0.006568383343
17 -0.007861570660 0.008940959660 0.001062653371
18 0.014470894439 0.002274528575 0.002837280856
19 0.005879791350 0.001010072782 0.002882061792
20 0.001893355086 0.001866646541 0.007799072910
21 0.000719855733 -0.002579741799 -0.001142131042
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99 1.69469001050947 6.77876004203790 8.47345005254737
100 1.69469001050947 8.47345005254737 6.77876004203790
101 0.00000000000000 6.77876004203790 10.16814006305685
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103 1.69469001050947 6.77876004203790 11.86283007356632
104 1.69469001050947 8.47345005254737 10.16814006305685
105 0.00000000000000 10.16814006305685 6.77876004203790
106 0.00000000000000 11.86283007356632 8.47345005254737
107 1.69469001050947 10.16814006305685 8.47345005254737
108 1.69469001050947 11.86283007356632 6.77876004203790
109 0.00000000000000 10.16814006305685 10.16814006305685
110 0.00000000000000 11.86283007356632 11.86283007356632
111 1.69469001050947 10.16814006305685 11.86283007356632
112 1.69469001050947 11.86283007356632 10.16814006305685
113 3.38938002101895 6.77876004203790 6.77876004203790
114 3.38938002101895 8.47345005254737 8.47345005254737
115 5.08407003152842 6.77876004203790 8.47345005254737
116 5.08407003152842 8.47345005254737 6.77876004203790
117 3.38938002101895 6.77876004203790 10.16814006305685
118 3.38938002101895 8.47345005254737 11.86283007356632
119 5.08407003152842 6.77876004203790 11.86283007356632
120 5.08407003152842 8.47345005254737 10.16814006305685
121 3.38938002101895 10.16814006305685 6.77876004203790
122 3.38938002101895 11.86283007356632 8.47345005254737
123 5.08407003152842 10.16814006305685 8.47345005254737
124 5.08407003152842 11.86283007356632 6.77876004203790
125 3.38938002101895 10.16814006305685 10.16814006305685
126 3.38938002101895 11.86283007356632 11.86283007356632
127 5.08407003152842 10.16814006305685 11.86283007356632
128 5.08407003152842 11.86283007356632 10.16814006305685
129 6.77876004203790 0.00000000000000 0.00000000000000
130 6.77876004203790 1.69469001050947 1.69469001050947
131 8.47345005254737 0.00000000000000 1.69469001050947
132 8.47345005254737 1.69469001050947 0.00000000000000
133 6.77876004203790 0.00000000000000 3.38938002101895
134 6.77876004203790 1.69469001050947 5.08407003152842
135 8.47345005254737 0.00000000000000 5.08407003152842
136 8.47345005254737 1.69469001050947 3.38938002101895
137 6.77876004203790 3.38938002101895 0.00000000000000
138 6.77876004203790 5.08407003152842 1.69469001050947
139 8.47345005254737 3.38938002101895 1.69469001050947
140 8.47345005254737 5.08407003152842 0.00000000000000
141 6.77876004203790 3.38938002101895 3.38938002101895
142 6.77876004203790 5.08407003152842 5.08407003152842
143 8.47345005254737 3.38938002101895 5.08407003152842
144 8.47345005254737 5.08407003152842 3.38938002101895
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151 11.86283007356632 0.00000000000000 5.08407003152842
152 11.86283007356632 1.69469001050947 3.38938002101895
153 10.16814006305685 3.38938002101895 0.00000000000000
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155 11.86283007356632 3.38938002101895 1.69469001050947
156 11.86283007356632 5.08407003152842 0.00000000000000
157 10.16814006305685 3.38938002101895 3.38938002101895
158 10.16814006305685 5.08407003152842 5.08407003152842
159 11.86283007356632 3.38938002101895 5.08407003152842
160 11.86283007356632 5.08407003152842 3.38938002101895
161 6.77876004203790 0.00000000000000 6.77876004203790
162 6.77876004203790 1.69469001050947 8.47345005254737
163 8.47345005254737 0.00000000000000 8.47345005254737
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165 6.77876004203790 0.00000000000000 10.16814006305685
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167 8.47345005254737 0.00000000000000 11.86283007356632
168 8.47345005254737 1.69469001050947 10.16814006305685
169 6.77876004203790 3.38938002101895 6.77876004203790
170 6.77876004203790 5.08407003152842 8.47345005254737
171 8.47345005254737 3.38938002101895 8.47345005254737
172 8.47345005254737 5.08407003152842 6.77876004203790
173 6.77876004203790 3.38938002101895 10.16814006305685
174 6.77876004203790 5.08407003152842 11.86283007356632
175 8.47345005254737 3.38938002101895 11.86283007356632
176 8.47345005254737 5.08407003152842 10.16814006305685
177 10.16814006305685 0.00000000000000 6.77876004203790
178 10.16814006305685 1.69469001050947 8.47345005254737
179 11.86283007356632 0.00000000000000 8.47345005254737
180 11.86283007356632 1.69469001050947 6.77876004203790
181 10.16814006305685 0.00000000000000 10.16814006305685
182 10.16814006305685 1.69469001050947 11.86283007356632
183 11.86283007356632 0.00000000000000 11.86283007356632
184 11.86283007356632 1.69469001050947 10.16814006305685
185 10.16814006305685 3.38938002101895 6.77876004203790
186 10.16814006305685 5.08407003152842 8.47345005254737
187 11.86283007356632 3.38938002101895 8.47345005254737
188 11.86283007356632 5.08407003152842 6.77876004203790
189 10.16814006305685 3.38938002101895 10.16814006305685
190 10.16814006305685 5.08407003152842 11.86283007356632
191 11.86283007356632 3.38938002101895 11.86283007356632
192 11.86283007356632 5.08407003152842 10.16814006305685
193 6.77876004203790 6.77876004203790 0.00000000000000
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197 6.77876004203790 6.77876004203790 3.38938002101895
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201 6.77876004203790 10.16814006305685 0.00000000000000
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205 6.77876004203790 10.16814006305685 3.38938002101895
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207 8.47345005254737 10.16814006305685 5.08407003152842
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215 11.86283007356632 6.77876004203790 5.08407003152842
216 11.86283007356632 8.47345005254737 3.38938002101895
217 10.16814006305685 10.16814006305685 0.00000000000000
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221 10.16814006305685 10.16814006305685 3.38938002101895
222 10.16814006305685 11.86283007356632 5.08407003152842
223 11.86283007356632 10.16814006305685 5.08407003152842
224 11.86283007356632 11.86283007356632 3.38938002101895
225 6.77876004203790 6.77876004203790 6.77876004203790
226 6.77876004203790 8.47345005254737 8.47345005254737
227 8.47345005254737 6.77876004203790 8.47345005254737
228 8.47345005254737 8.47345005254737 6.77876004203790
229 6.77876004203790 6.77876004203790 10.16814006305685
230 6.77876004203790 8.47345005254737 11.86283007356632
231 8.47345005254737 6.77876004203790 11.86283007356632
232 8.47345005254737 8.47345005254737 10.16814006305685
233 6.77876004203790 10.16814006305685 6.77876004203790
234 6.77876004203790 11.86283007356632 8.47345005254737
235 8.47345005254737 10.16814006305685 8.47345005254737
236 8.47345005254737 11.86283007356632 6.77876004203790
237 6.77876004203790 10.16814006305685 10.16814006305685
238 6.77876004203790 11.86283007356632 11.86283007356632
239 8.47345005254737 10.16814006305685 11.86283007356632
240 8.47345005254737 11.86283007356632 10.16814006305685
241 10.16814006305685 6.77876004203790 6.77876004203790
242 10.16814006305685 8.47345005254737 8.47345005254737
243 11.86283007356632 6.77876004203790 8.47345005254737
244 11.86283007356632 8.47345005254737 6.77876004203790
245 10.16814006305685 6.77876004203790 10.16814006305685
246 10.16814006305685 8.47345005254737 11.86283007356632
247 11.86283007356632 6.77876004203790 11.86283007356632
248 11.86283007356632 8.47345005254737 10.16814006305685
249 10.16814006305685 10.16814006305685 6.77876004203790
250 10.16814006305685 11.86283007356632 8.47345005254737
251 11.86283007356632 10.16814006305685 8.47345005254737
252 11.86283007356632 11.86283007356632 6.77876004203790
253 10.16814006305685 10.16814006305685 10.16814006305685
254 10.16814006305685 11.86283007356632 11.86283007356632
255 11.86283007356632 10.16814006305685 11.86283007356632
256 11.86283007356632 11.86283007356632 10.16814006305685
cartesian forces (hartree/bohr) at end:
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2 0.00039484466130 0.00014219485788 -0.00044270747169
3 0.00001954010841 0.00022079242127 -0.00006128994271
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frms,max,avg= 2.5907290E-04 8.6941220E-04 -3.553E-05 8.376E-06 3.865E-06 h/b
cartesian forces (eV/Angstrom) at end:
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190 0.01950605200797 0.01121271857404 0.01293188900130
191 0.00669920193626 0.00084677911292 0.02937165458059
192 0.00078348295788 0.01533303752114 0.02544870261256
193 -0.01498562931303 -0.00875407039822 0.02106165073310
194 -0.00313988642561 -0.01809982605801 0.01180518850767
195 -0.02027793538035 -0.00750190192349 0.00523212685886
196 -0.02014996457546 0.00470317062930 0.01298436243825
197 -0.00635366653805 0.00186100727145 0.01377989498955
198 -0.00719995777954 -0.01995052394117 -0.02061676479982
199 -0.01750838329564 0.01138994642345 -0.00668798089107
200 -0.01469753207162 0.00441743054808 -0.01026197276778
201 0.00421620091272 0.00077685759621 -0.00782316366911
202 -0.00726539427092 -0.00080760505686 -0.00232950009792
203 -0.01917934880038 -0.00985183732833 0.00596082351209
204 0.01098687974049 -0.01230881575159 0.01537296498822
205 0.01432156829060 -0.02542251683485 0.00580643468854
206 0.03230698369775 0.00515171831438 -0.00590242474731
207 0.00032001093558 -0.01429413240182 -0.01304943939479
208 -0.01109482044740 0.00913525179927 0.01195112860113
209 0.01638432879750 -0.02283126697385 0.00470947637506
210 -0.00224146040151 -0.01747786483652 -0.00607843400926
211 -0.01229469886925 -0.00751074519311 -0.02238242347748
212 -0.00520678954243 -0.00602268296349 0.00293634218406
213 0.00022572267508 -0.01956284029272 0.01689549888981
214 -0.01205022855405 0.01009285734896 0.00452798079376
215 0.01080693007625 0.00023653980583 -0.01491602443909
216 -0.01043245303197 -0.00481178022084 0.00766796432809
217 0.00081626605911 0.01800632980208 0.00055951367343
218 -0.00081305338123 0.00900569520209 -0.03617468779671
219 0.01027018940926 0.00236172522315 -0.00066196666162
220 -0.00613397984150 0.00336127718496 0.00637189947704
221 -0.00863349926456 -0.01882506134537 0.00977826848981
222 -0.00906889096264 -0.00339206977252 0.00642712961839
223 0.01585648633791 0.00217839726996 0.00197333830241
224 0.00125209501700 0.00523758043898 0.00196863064474
225 -0.01495790823297 0.00851792591235 -0.00563998887461
226 -0.01362730944995 -0.01468201350533 0.00139150918959
227 -0.01672084909826 0.01712498107794 -0.00133024242344
228 -0.00472434333145 0.00445076426492 -0.02341334942742
229 0.00484744660011 -0.00453801847190 -0.00180219535887
230 0.00279484089590 0.00501911586540 0.00048870238490
231 -0.00521374292730 -0.00284126540531 0.02198858395509
232 0.00566067039446 -0.00689222918349 0.00904103902259
233 0.00344594429652 0.00968203433834 -0.01765400494251
234 -0.01163997862039 0.00027669591209 0.01863541518961
235 -0.00572983684762 -0.00866108218075 0.01315559775464
236 0.00991410304728 0.00223435826691 -0.00288959952429
237 -0.00285092867237 -0.00706179964933 -0.00799514726096
238 -0.02208013659101 0.00663466390259 0.00946566477335
239 -0.01466963717045 -0.00591049452708 0.02685687308487
240 0.00190014653713 0.02628513984230 0.00468908308001
241 0.01490913987196 0.00830507961405 -0.00281495565446
242 -0.00323224003015 -0.01476326753892 -0.00356062802776
243 -0.00118022241145 0.01712984022957 0.00819423983407
244 0.01702619537860 -0.00179045598155 -0.01134290054671
245 0.04470696921120 0.01179072356918 0.01059778298197
246 0.00347618208105 0.00026559097609 0.00583803342819
247 -0.01314143006263 -0.01854116393817 0.00452001722277
248 -0.00942786851613 -0.01665530667935 -0.01347877675854
249 0.00651719120724 0.00049238539177 0.00438360723327
250 0.01234849984022 0.01436418210886 -0.01072968709923
251 -0.00121718609255 0.00242797681057 -0.00302635486837
252 -0.00379817835977 -0.00193820391993 -0.00364044053775
253 -0.00068341360157 0.01575769159284 -0.00290681991691
254 0.01152722601857 -0.00675591376075 0.01714457980003
255 0.00201781335913 0.03502663753589 0.00403569300526
256 0.00092219371484 0.01432856842806 -0.01091098546509
frms,max,avg= 1.3322063E-02 4.4706969E-02 -1.827E-03 4.307E-04 1.987E-04 e/A
length scales= 12.810000000000 12.810000000000 12.810000000000 bohr
= 6.778760042038 6.778760042038 6.778760042038 angstroms
Fermi (or HOMO) energy (hartree) = 0.50761 Average Vxc (hartree)= -0.44256
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband=520, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.03317 -0.00647 -0.00647 -0.00647 -0.00647 -0.00647 -0.00647 0.02249
0.02249 0.02249 0.02249 0.02249 0.02249 0.02249 0.02249 0.02249
0.02249 0.02249 0.02249 0.05154 0.05154 0.05154 0.05154 0.05154
0.05154 0.05154 0.05154 0.07985 0.07985 0.07985 0.07985 0.07985
0.07985 0.10822 0.10822 0.10822 0.10822 0.10822 0.10822 0.10822
0.10822 0.10822 0.10822 0.10822 0.10822 0.10822 0.10822 0.10822
0.10822 0.10823 0.10823 0.10823 0.10823 0.10823 0.10823 0.10823
0.10823 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605
0.13605 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605
0.13605 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605 0.13605
0.13605 0.19138 0.19138 0.19138 0.19138 0.19138 0.19138 0.19138
0.19138 0.19138 0.19138 0.19138 0.19138 0.21756 0.21756 0.21756
0.21756 0.21756 0.21756 0.21756 0.21756 0.21756 0.21756 0.21756
0.21756 0.21756 0.21756 0.21756 0.21756 0.21756 0.21756 0.21756
0.21756 0.21756 0.21756 0.21756 0.21756 0.21889 0.21889 0.21889
0.21889 0.21889 0.21889 0.24542 0.24542 0.24542 0.24542 0.24542
0.24542 0.24542 0.24542 0.24542 0.24542 0.24542 0.24542 0.24542
0.24542 0.24542 0.24542 0.24542 0.24542 0.24542 0.24542 0.24542
0.24543 0.24543 0.24543 0.27091 0.27091 0.27091 0.27091 0.27091
0.27091 0.27091 0.27091 0.27091 0.27091 0.27091 0.27091 0.27091
0.27091 0.27091 0.27092 0.27092 0.27092 0.27092 0.27092 0.27092
0.27092 0.27092 0.27092 0.27238 0.27238 0.27238 0.27238 0.32240
0.32240 0.32240 0.32241 0.32241 0.32241 0.32241 0.32241 0.32241
0.32241 0.32241 0.32241 0.32241 0.32241 0.32241 0.32241 0.32241
0.32241 0.32241 0.32241 0.32241 0.32241 0.32242 0.32242 0.32434
0.32434 0.32434 0.32434 0.32434 0.32434 0.32434 0.32434 0.32434
0.32434 0.32434 0.32434 0.32434 0.32434 0.32434 0.32435 0.32435
0.32435 0.32435 0.32435 0.32435 0.32435 0.32435 0.32435 0.33789
0.33789 0.33790 0.33790 0.37371 0.37372 0.37372 0.38855 0.38855
0.38855 0.38855 0.38855 0.38855 0.38855 0.38855 0.38856 0.38856
0.38856 0.38856 0.38856 0.38856 0.38856 0.38857 0.38857 0.38857
0.38857 0.38858 0.38858 0.38858 0.38859 0.38859 0.39868 0.39868
0.39868 0.39868 0.39868 0.39869 0.39869 0.39869 0.39869 0.39870
0.39871 0.39872 0.42315 0.42315 0.42315 0.42316 0.42316 0.42316
0.42317 0.42317 0.42318 0.42318 0.42319 0.42322 0.42944 0.42944
0.42945 0.42945 0.42946 0.42946 0.42947 0.42948 0.42948 0.42949
0.42950 0.42953 0.44222 0.44222 0.44223 0.44223 0.44223 0.44223
0.44224 0.44224 0.44225 0.44225 0.44225 0.44225 0.44226 0.44226
0.44227 0.44227 0.44228 0.44229 0.44229 0.44230 0.44231 0.44233
0.44235 0.44237 0.44648 0.44649 0.44652 0.46474 0.46474 0.46475
0.46476 0.46476 0.46477 0.46478 0.46479 0.46480 0.46482 0.46485
0.46489 0.47282 0.47284 0.47284 0.47285 0.47287 0.47287 0.47290
0.47291 0.47292 0.47297 0.47301 0.47307 0.48828 0.48828 0.48829
0.48829 0.48830 0.48831 0.48833 0.48833 0.48833 0.48834 0.48836
0.48837 0.48839 0.48840 0.48840 0.48842 0.48844 0.48847 0.48850
0.48853 0.48857 0.48859 0.48865 0.48869 0.48955 0.48956 0.48961
0.48966 0.48968 0.48979 0.49806 0.49807 0.49808 0.49810 0.49810
0.49811 0.49812 0.49814 0.49815 0.49816 0.49818 0.49820 0.49822
0.49823 0.49823 0.49827 0.49831 0.49832 0.49834 0.49836 0.49849
0.49853 0.49866 0.49869 0.54811 0.54812 0.54817 0.54822 0.54826
0.54831 0.54838 0.54842 0.54845 0.54853 0.54861 0.54880 0.56911
0.56921 0.56922 0.56926 0.56933 0.56933 0.56938 0.56941 0.56949
0.56955 0.56956 0.56974 0.56983 0.56991 0.56995 0.57001 0.57022
0.57035 0.57043 0.57063 0.57079 0.57093 0.57128 0.57151 0.57559
0.57572 0.57587 0.57602 0.57617 0.57622 0.57636 0.57645 0.57706
0.57712 0.57773 0.57804 0.59721 0.59731 0.59750 0.59755 0.59759
0.59768 0.59771 0.59779 0.59780 0.59788 0.59794 0.59800 0.59805
0.59818 0.59828 0.59839 0.59848 0.59850 0.59861 0.59879 0.59890
0.59903 0.59913 0.59943 0.59954 0.59995 0.60004 0.60034 0.60065
0.60097 0.60099 0.60183 0.60202 0.60331 0.60395 0.60417 0.62367
0.62386 0.62416 0.62437 0.62452 0.62462 0.62480 0.62519 0.62548
0.62564 0.62592 0.62655 0.62699 0.62719 0.62759 0.62819 0.62878
0.62990 0.63069 0.63271 0.63323 0.63448 0.63770 0.63974 0.64586
0.64624 0.64662 0.64684 0.64702 0.64750 0.64767 0.64815 0.64830
0.64856 0.64901 0.64915 0.65012 0.65064 0.65147 0.65214 0.65398
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99999
1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999
1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999
1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99996 1.99996
1.99996 1.99996 1.99996 1.99996 1.99996 1.99996 1.99996 1.99996
1.99996 1.99996 1.99957 1.99957 1.99957 1.99957 1.99957 1.99957
1.99957 1.99957 1.99957 1.99957 1.99957 1.99957 1.99919 1.99919
1.99919 1.99919 1.99919 1.99919 1.99919 1.99919 1.99919 1.99919
1.99919 1.99919 1.99711 1.99711 1.99711 1.99711 1.99711 1.99711
1.99711 1.99710 1.99710 1.99710 1.99710 1.99710 1.99710 1.99710
1.99710 1.99710 1.99709 1.99709 1.99709 1.99709 1.99709 1.99708
1.99707 1.99707 1.99558 1.99558 1.99556 1.97289 1.97288 1.97285
1.97283 1.97281 1.97279 1.97276 1.97273 1.97271 1.97267 1.97256
1.97248 1.94018 1.94004 1.94001 1.93996 1.93987 1.93985 1.93967
1.93961 1.93958 1.93925 1.93903 1.93866 1.74712 1.74704 1.74694
1.74679 1.74670 1.74649 1.74610 1.74605 1.74592 1.74571 1.74536
1.74503 1.74467 1.74454 1.74445 1.74397 1.74360 1.74293 1.74221
1.74163 1.74062 1.74025 1.73873 1.73790 1.71767 1.71743 1.71615
1.71499 1.71458 1.71170 1.44398 1.44359 1.44312 1.44266 1.44234
1.44210 1.44168 1.44098 1.44045 1.44014 1.43944 1.43849 1.43760
1.43723 1.43718 1.43568 1.43408 1.43351 1.43301 1.43184 1.42679
1.42491 1.41978 1.41856 0.03424 0.03419 0.03404 0.03388 0.03375
0.03358 0.03334 0.03320 0.03311 0.03286 0.03260 0.03199 0.00426
0.00422 0.00421 0.00419 0.00416 0.00416 0.00414 0.00413 0.00410
0.00407 0.00407 0.00400 0.00396 0.00393 0.00392 0.00389 0.00381
0.00376 0.00373 0.00366 0.00360 0.00355 0.00343 0.00335 0.00223
0.00220 0.00217 0.00214 0.00210 0.00209 0.00206 0.00204 0.00192
0.00191 0.00180 0.00174 0.00026 0.00025 0.00025 0.00025 0.00025
0.00025 0.00024 0.00024 0.00024 0.00024 0.00024 0.00024 0.00024
0.00023 0.00023 0.00023 0.00023 0.00023 0.00022 0.00022 0.00022
0.00021 0.00021 0.00021 0.00020 0.00020 0.00019 0.00019 0.00018
0.00018 0.00018 0.00016 0.00016 0.00014 0.00013 0.00013 0.00002
0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002
0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001
0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 5.7381E-02 at reduced coord. 0.9333 0.0667 0.6833
)Next maximum= 5.7377E-02 at reduced coord. 0.3167 0.5667 0.8167
) Minimum= 1.9694E-03 at reduced coord. 0.7500 0.7500 0.7500
)Next minimum= 1.9763E-03 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 7.6800E+02
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.10698182573384E+02
hartree : 3.39132113570272E+00
xc : -3.52908874442319E+02
Ewald energy : -8.24630930425631E+02
psp_core : 2.59024387966777E+00
local_psp : 1.04558611399246E+02
non_local_psp : 1.47400199646462E+02
internal : -6.08901246233487E+02
'-kT*entropy' : -6.05436973290409E-01
total_energy : -6.09506683206778E+02
total_energy_eV : -1.65855203219750E+04
band_energy : 2.32028894903915E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.68662572E-03 sigma(3 2)= -1.43897610E-07
sigma(2 2)= -3.68548042E-03 sigma(3 1)= 3.49825797E-08
sigma(3 3)= -3.68608666E-03 sigma(2 1)= 7.53222235E-08
-Cartesian components of stress tensor (GPa) [Pressure= 1.0845E+02 GPa]
- sigma(1 1)= -1.08464255E+02 sigma(3 2)= -4.23361314E-03
- sigma(2 2)= -1.08430559E+02 sigma(3 1)= 1.02922285E-03
- sigma(3 3)= -1.08448395E+02 sigma(2 1)= 2.21605595E-03
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 1.2810000000E+01 1.2810000000E+01 1.2810000000E+01 Bohr
amu 2.69815390E+01
bandpp1 50
bandpp2 52
densfor_pred 6
ecut 6.00000000E+00 Hartree
etotal1 -6.0948339081E+02
etotal2 -6.0950668321E+02
fcart1 -3.8447994211E-04 3.7725588010E-04 1.7080978659E-04
2.7415497132E-04 7.6811805891E-05 -7.1001493839E-04
6.2060532350E-05 1.1022632118E-04 2.1708383081E-04
1.0528797031E-04 5.2769197699E-04 1.4720408969E-04
-1.3518869026E-04 6.2621503094E-04 5.4767593729E-04
-7.3003250740E-04 -3.2808126498E-04 2.4968353862E-05
-3.8855474191E-04 5.5759511085E-04 5.5423248407E-04
3.4498461315E-04 -2.4773935419E-04 5.2828655976E-04
-6.7806346800E-04 7.6014338125E-05 -4.6456655384E-05
5.0248192807E-04 8.5428082405E-05 2.1804289933E-04
-1.4471290173E-04 -6.7329303765E-05 2.4951975721E-04
5.3107682827E-05 2.3795724970E-04 7.9636227846E-05
8.0520926523E-05 6.0809909753E-04 -5.3835357510E-06
-2.7443935881E-04 1.2936432907E-04 -1.0562502001E-04
2.2701358929E-04 -3.4628690850E-04 4.9468841846E-04
-4.4166214031E-04 7.7575949747E-05 -8.4851701116E-04
1.6440122297E-04 -2.6740963143E-04 -6.9998942347E-05
-3.8602582186E-04 -3.8125919800E-05 -8.0933276676E-05
-2.5734403286E-04 -4.2195402911E-04 -1.5079474172E-04
-5.7972477323E-05 6.8158821920E-04 -2.7514273361E-04
-5.1221195173E-05 4.9388500627E-04 7.1484596601E-06
-1.8664069278E-05 4.6913070637E-04 2.1431566687E-04
1.1421658980E-04 1.2877562843E-04 3.5649742568E-04
-1.0880938595E-04 -1.3729897269E-04 4.5500244487E-04
4.0347610985E-04 2.7425761996E-04 -3.1301907267E-04
-1.6047481888E-04 -4.6710691494E-05 2.4227947515E-04
-2.1270678961E-04 -3.1401690528E-04 2.8239308321E-04
-1.7143024184E-04 7.1102814406E-04 -1.3539974989E-04
-7.6653047544E-05 -5.7235343725E-04 3.5066520801E-04
-2.9768863591E-04 -3.5939496243E-04 2.6239598130E-05
-5.5232942385E-04 -3.1143316697E-04 -3.2124250488E-05
7.9735836025E-05 6.3357719834E-04 -2.0088390491E-04
-3.4310937848E-04 1.6044534801E-04 -4.7169722783E-04
-3.6271549170E-04 -2.6344402767E-04 2.4933930378E-04
4.9442623679E-04 -2.3000985541E-04 5.7359059770E-04
6.3477488191E-04 5.8170684741E-05 -7.6480749786E-04
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1.940871 1.940764 1.940538 1.940500 1.940400 1.940129
1.939704 1.939639 1.939176 1.939058 1.938583 1.750516
1.750089 1.749895 1.749849 1.749352 1.748980 1.748649
1.748196 1.747855 1.747411 1.747092 1.746709 1.746494
1.745957 1.745504 1.744582 1.743846 1.743446 1.742252
1.739822 1.738761 1.738391 1.737059 1.735383 1.719691
1.719064 1.717881 1.715211 1.711848 1.709759 1.449741
1.448981 1.448440 1.447244 1.446597 1.445909 1.445460
1.444271 1.442512 1.442278 1.441367 1.439129 1.438648
1.437954 1.437072 1.436119 1.433886 1.431631 1.427891
1.424853 1.418262 1.411484 1.409513 1.400225 0.034507
0.034401 0.033680 0.033588 0.033369 0.033002 0.032815
0.032290 0.031682 0.031522 0.030758 0.030562 0.004260
0.004230 0.004184 0.004157 0.004147 0.004125 0.004069
0.004037 0.004030 0.003982 0.003858 0.003829 0.003809
0.003760 0.003714 0.003670 0.003587 0.003549 0.003468
0.003415 0.003278 0.003193 0.003116 0.002936 0.002208
0.002143 0.002066 0.001991 0.001959 0.001917 0.001797
0.001709 0.001690 0.001623 0.001554 0.001377 0.000251
0.000248 0.000245 0.000241 0.000240 0.000239 0.000238
0.000234 0.000234 0.000228 0.000225 0.000223 0.000222
0.000217 0.000215 0.000210 0.000209 0.000206 0.000203
0.000200 0.000193 0.000190 0.000183 0.000172 0.000170
0.000159 0.000151 0.000140 0.000134 0.000129 0.000122
0.000110 0.000094 0.000072 0.000070 0.000057 0.000018
0.000017 0.000016 0.000015 0.000014 0.000014 0.000013
0.000012 0.000011 0.000010 0.000009 0.000009 0.000008
0.000007 0.000006 0.000005 0.000003 0.000003 0.000003
0.000003 0.000002
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999997
1.999997 1.999997 1.999986 1.999986 1.999986 1.999986
1.999986 1.999986 1.999986 1.999986 1.999986 1.999986
1.999986 1.999986 1.999986 1.999986 1.999986 1.999986
1.999986 1.999986 1.999986 1.999986 1.999986 1.999986
1.999986 1.999986 1.999963 1.999963 1.999963 1.999963
1.999963 1.999963 1.999963 1.999963 1.999963 1.999963
1.999963 1.999963 1.999571 1.999570 1.999570 1.999570
1.999570 1.999570 1.999570 1.999570 1.999569 1.999569
1.999569 1.999567 1.999194 1.999194 1.999194 1.999194
1.999193 1.999193 1.999192 1.999191 1.999191 1.999190
1.999190 1.999187 1.997111 1.997110 1.997109 1.997109
1.997108 1.997107 1.997107 1.997105 1.997104 1.997103
1.997102 1.997102 1.997099 1.997099 1.997097 1.997096
1.997094 1.997092 1.997091 1.997089 1.997086 1.997081
1.997074 1.997067 1.995582 1.995578 1.995564 1.972886
1.972878 1.972851 1.972826 1.972808 1.972786 1.972764
1.972731 1.972706 1.972670 1.972565 1.972482 1.940175
1.940042 1.940014 1.939965 1.939868 1.939846 1.939674
1.939613 1.939581 1.939253 1.939034 1.938664 1.747115
1.747039 1.746937 1.746791 1.746695 1.746491 1.746098
1.746054 1.745923 1.745714 1.745358 1.745026 1.744666
1.744538 1.744447 1.743974 1.743604 1.742934 1.742205
1.741630 1.740617 1.740248 1.738730 1.737897 1.717674
1.717427 1.716148 1.714988 1.714585 1.711702 1.443976
1.443589 1.443123 1.442663 1.442343 1.442104 1.441676
1.440980 1.440447 1.440140 1.439436 1.438491 1.437602
1.437230 1.437185 1.435680 1.434078 1.433506 1.433010
1.431839 1.426789 1.424915 1.419780 1.418562 0.034244
0.034189 0.034041 0.033880 0.033746 0.033584 0.033342
0.033204 0.033108 0.032861 0.032599 0.031995 0.004256
0.004216 0.004209 0.004195 0.004165 0.004164 0.004142
0.004130 0.004100 0.004072 0.004069 0.003997 0.003960
0.003931 0.003915 0.003890 0.003811 0.003763 0.003733
0.003657 0.003601 0.003549 0.003427 0.003351 0.002230
0.002201 0.002167 0.002136 0.002103 0.002092 0.002064
0.002044 0.001925 0.001912 0.001800 0.001745 0.000257
0.000254 0.000249 0.000248 0.000247 0.000245 0.000244
0.000242 0.000242 0.000240 0.000239 0.000237 0.000236
0.000233 0.000231 0.000228 0.000226 0.000226 0.000223
0.000219 0.000217 0.000214 0.000212 0.000206 0.000204
0.000195 0.000194 0.000188 0.000182 0.000176 0.000176
0.000162 0.000159 0.000139 0.000131 0.000128 0.000018
0.000018 0.000017 0.000017 0.000017 0.000017 0.000016
0.000016 0.000015 0.000015 0.000015 0.000014 0.000013
0.000013 0.000012 0.000012 0.000011 0.000010 0.000009
0.000007 0.000007 0.000006 0.000004 0.000004 0.000002
0.000002 0.000002 0.000002 0.000002 0.000002 0.000002
0.000002 0.000002 0.000002 0.000001 0.000001 0.000001
0.000001 0.000001 0.000001 0.000001
occopt 3
optforces 1
ortalg -2
paral_kgb 1
prtden 0
prteig 0
prtvol 4
prtwf 0
rprim 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
slk_rankpp1 900
slk_rankpp2 450
spgroup 1
strten1 -3.6876263254E-03 -3.6871275491E-03 -3.6871399098E-03
1.1382541912E-08 2.7022227032E-07 7.4557092447E-08
strten2 -3.6866257187E-03 -3.6854804177E-03 -3.6860866560E-03
-1.4389760989E-07 3.4982579652E-08 7.5322223468E-08
tolvrs 1.00000000E-03
tolwfr_diago 1.00000000E-30
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
use_gemm_nonlop 1
useylm 1
wfoptalg 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.6946900105E+00 1.6946900105E+00
1.6946900105E+00 0.0000000000E+00 1.6946900105E+00
1.6946900105E+00 1.6946900105E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.3893800210E+00
0.0000000000E+00 1.6946900105E+00 5.0840700315E+00
1.6946900105E+00 0.0000000000E+00 5.0840700315E+00
1.6946900105E+00 1.6946900105E+00 3.3893800210E+00
0.0000000000E+00 3.3893800210E+00 0.0000000000E+00
0.0000000000E+00 5.0840700315E+00 1.6946900105E+00
1.6946900105E+00 3.3893800210E+00 1.6946900105E+00
1.6946900105E+00 5.0840700315E+00 0.0000000000E+00
0.0000000000E+00 3.3893800210E+00 3.3893800210E+00
0.0000000000E+00 5.0840700315E+00 5.0840700315E+00
1.6946900105E+00 3.3893800210E+00 5.0840700315E+00
1.6946900105E+00 5.0840700315E+00 3.3893800210E+00
3.3893800210E+00 0.0000000000E+00 0.0000000000E+00
3.3893800210E+00 1.6946900105E+00 1.6946900105E+00
5.0840700315E+00 0.0000000000E+00 1.6946900105E+00
5.0840700315E+00 1.6946900105E+00 0.0000000000E+00
3.3893800210E+00 0.0000000000E+00 3.3893800210E+00
3.3893800210E+00 1.6946900105E+00 5.0840700315E+00
5.0840700315E+00 0.0000000000E+00 5.0840700315E+00
5.0840700315E+00 1.6946900105E+00 3.3893800210E+00
3.3893800210E+00 3.3893800210E+00 0.0000000000E+00
3.3893800210E+00 5.0840700315E+00 1.6946900105E+00
5.0840700315E+00 3.3893800210E+00 1.6946900105E+00
5.0840700315E+00 5.0840700315E+00 0.0000000000E+00
3.3893800210E+00 3.3893800210E+00 3.3893800210E+00
3.3893800210E+00 5.0840700315E+00 5.0840700315E+00
5.0840700315E+00 3.3893800210E+00 5.0840700315E+00
5.0840700315E+00 5.0840700315E+00 3.3893800210E+00
0.0000000000E+00 0.0000000000E+00 6.7787600420E+00
0.0000000000E+00 1.6946900105E+00 8.4734500525E+00
1.6946900105E+00 0.0000000000E+00 8.4734500525E+00
1.6946900105E+00 1.6946900105E+00 6.7787600420E+00
0.0000000000E+00 0.0000000000E+00 1.0168140063E+01
0.0000000000E+00 1.6946900105E+00 1.1862830074E+01
1.6946900105E+00 0.0000000000E+00 1.1862830074E+01
1.6946900105E+00 1.6946900105E+00 1.0168140063E+01
0.0000000000E+00 3.3893800210E+00 6.7787600420E+00
0.0000000000E+00 5.0840700315E+00 8.4734500525E+00
1.6946900105E+00 3.3893800210E+00 8.4734500525E+00
1.6946900105E+00 5.0840700315E+00 6.7787600420E+00
0.0000000000E+00 3.3893800210E+00 1.0168140063E+01
0.0000000000E+00 5.0840700315E+00 1.1862830074E+01
1.6946900105E+00 3.3893800210E+00 1.1862830074E+01
1.6946900105E+00 5.0840700315E+00 1.0168140063E+01
3.3893800210E+00 0.0000000000E+00 6.7787600420E+00
3.3893800210E+00 1.6946900105E+00 8.4734500525E+00
5.0840700315E+00 0.0000000000E+00 8.4734500525E+00
5.0840700315E+00 1.6946900105E+00 6.7787600420E+00
3.3893800210E+00 0.0000000000E+00 1.0168140063E+01
3.3893800210E+00 1.6946900105E+00 1.1862830074E+01
5.0840700315E+00 0.0000000000E+00 1.1862830074E+01
5.0840700315E+00 1.6946900105E+00 1.0168140063E+01
3.3893800210E+00 3.3893800210E+00 6.7787600420E+00
3.3893800210E+00 5.0840700315E+00 8.4734500525E+00
5.0840700315E+00 3.3893800210E+00 8.4734500525E+00
5.0840700315E+00 5.0840700315E+00 6.7787600420E+00
3.3893800210E+00 3.3893800210E+00 1.0168140063E+01
3.3893800210E+00 5.0840700315E+00 1.1862830074E+01
5.0840700315E+00 3.3893800210E+00 1.1862830074E+01
5.0840700315E+00 5.0840700315E+00 1.0168140063E+01
0.0000000000E+00 6.7787600420E+00 0.0000000000E+00
0.0000000000E+00 8.4734500525E+00 1.6946900105E+00
1.6946900105E+00 6.7787600420E+00 1.6946900105E+00
1.6946900105E+00 8.4734500525E+00 0.0000000000E+00
0.0000000000E+00 6.7787600420E+00 3.3893800210E+00
0.0000000000E+00 8.4734500525E+00 5.0840700315E+00
1.6946900105E+00 6.7787600420E+00 5.0840700315E+00
1.6946900105E+00 8.4734500525E+00 3.3893800210E+00
0.0000000000E+00 1.0168140063E+01 0.0000000000E+00
0.0000000000E+00 1.1862830074E+01 1.6946900105E+00
1.6946900105E+00 1.0168140063E+01 1.6946900105E+00
1.6946900105E+00 1.1862830074E+01 0.0000000000E+00
0.0000000000E+00 1.0168140063E+01 3.3893800210E+00
0.0000000000E+00 1.1862830074E+01 5.0840700315E+00
1.6946900105E+00 1.0168140063E+01 5.0840700315E+00
1.6946900105E+00 1.1862830074E+01 3.3893800210E+00
3.3893800210E+00 6.7787600420E+00 0.0000000000E+00
3.3893800210E+00 8.4734500525E+00 1.6946900105E+00
5.0840700315E+00 6.7787600420E+00 1.6946900105E+00
5.0840700315E+00 8.4734500525E+00 0.0000000000E+00
3.3893800210E+00 6.7787600420E+00 3.3893800210E+00
3.3893800210E+00 8.4734500525E+00 5.0840700315E+00
5.0840700315E+00 6.7787600420E+00 5.0840700315E+00
5.0840700315E+00 8.4734500525E+00 3.3893800210E+00
3.3893800210E+00 1.0168140063E+01 0.0000000000E+00
3.3893800210E+00 1.1862830074E+01 1.6946900105E+00
5.0840700315E+00 1.0168140063E+01 1.6946900105E+00
5.0840700315E+00 1.1862830074E+01 0.0000000000E+00
3.3893800210E+00 1.0168140063E+01 3.3893800210E+00
3.3893800210E+00 1.1862830074E+01 5.0840700315E+00
5.0840700315E+00 1.0168140063E+01 5.0840700315E+00
5.0840700315E+00 1.1862830074E+01 3.3893800210E+00
0.0000000000E+00 6.7787600420E+00 6.7787600420E+00
0.0000000000E+00 8.4734500525E+00 8.4734500525E+00
1.6946900105E+00 6.7787600420E+00 8.4734500525E+00
1.6946900105E+00 8.4734500525E+00 6.7787600420E+00
0.0000000000E+00 6.7787600420E+00 1.0168140063E+01
0.0000000000E+00 8.4734500525E+00 1.1862830074E+01
1.6946900105E+00 6.7787600420E+00 1.1862830074E+01
1.6946900105E+00 8.4734500525E+00 1.0168140063E+01
0.0000000000E+00 1.0168140063E+01 6.7787600420E+00
0.0000000000E+00 1.1862830074E+01 8.4734500525E+00
1.6946900105E+00 1.0168140063E+01 8.4734500525E+00
1.6946900105E+00 1.1862830074E+01 6.7787600420E+00
0.0000000000E+00 1.0168140063E+01 1.0168140063E+01
0.0000000000E+00 1.1862830074E+01 1.1862830074E+01
1.6946900105E+00 1.0168140063E+01 1.1862830074E+01
1.6946900105E+00 1.1862830074E+01 1.0168140063E+01
3.3893800210E+00 6.7787600420E+00 6.7787600420E+00
3.3893800210E+00 8.4734500525E+00 8.4734500525E+00
5.0840700315E+00 6.7787600420E+00 8.4734500525E+00
5.0840700315E+00 8.4734500525E+00 6.7787600420E+00
3.3893800210E+00 6.7787600420E+00 1.0168140063E+01
3.3893800210E+00 8.4734500525E+00 1.1862830074E+01
5.0840700315E+00 6.7787600420E+00 1.1862830074E+01
5.0840700315E+00 8.4734500525E+00 1.0168140063E+01
3.3893800210E+00 1.0168140063E+01 6.7787600420E+00
3.3893800210E+00 1.1862830074E+01 8.4734500525E+00
5.0840700315E+00 1.0168140063E+01 8.4734500525E+00
5.0840700315E+00 1.1862830074E+01 6.7787600420E+00
3.3893800210E+00 1.0168140063E+01 1.0168140063E+01
3.3893800210E+00 1.1862830074E+01 1.1862830074E+01
5.0840700315E+00 1.0168140063E+01 1.1862830074E+01
5.0840700315E+00 1.1862830074E+01 1.0168140063E+01
6.7787600420E+00 0.0000000000E+00 0.0000000000E+00
6.7787600420E+00 1.6946900105E+00 1.6946900105E+00
8.4734500525E+00 0.0000000000E+00 1.6946900105E+00
8.4734500525E+00 1.6946900105E+00 0.0000000000E+00
6.7787600420E+00 0.0000000000E+00 3.3893800210E+00
6.7787600420E+00 1.6946900105E+00 5.0840700315E+00
8.4734500525E+00 0.0000000000E+00 5.0840700315E+00
8.4734500525E+00 1.6946900105E+00 3.3893800210E+00
6.7787600420E+00 3.3893800210E+00 0.0000000000E+00
6.7787600420E+00 5.0840700315E+00 1.6946900105E+00
8.4734500525E+00 3.3893800210E+00 1.6946900105E+00
8.4734500525E+00 5.0840700315E+00 0.0000000000E+00
6.7787600420E+00 3.3893800210E+00 3.3893800210E+00
6.7787600420E+00 5.0840700315E+00 5.0840700315E+00
8.4734500525E+00 3.3893800210E+00 5.0840700315E+00
8.4734500525E+00 5.0840700315E+00 3.3893800210E+00
1.0168140063E+01 0.0000000000E+00 0.0000000000E+00
1.0168140063E+01 1.6946900105E+00 1.6946900105E+00
1.1862830074E+01 0.0000000000E+00 1.6946900105E+00
1.1862830074E+01 1.6946900105E+00 0.0000000000E+00
1.0168140063E+01 0.0000000000E+00 3.3893800210E+00
1.0168140063E+01 1.6946900105E+00 5.0840700315E+00
1.1862830074E+01 0.0000000000E+00 5.0840700315E+00
1.1862830074E+01 1.6946900105E+00 3.3893800210E+00
1.0168140063E+01 3.3893800210E+00 0.0000000000E+00
1.0168140063E+01 5.0840700315E+00 1.6946900105E+00
1.1862830074E+01 3.3893800210E+00 1.6946900105E+00
1.1862830074E+01 5.0840700315E+00 0.0000000000E+00
1.0168140063E+01 3.3893800210E+00 3.3893800210E+00
1.0168140063E+01 5.0840700315E+00 5.0840700315E+00
1.1862830074E+01 3.3893800210E+00 5.0840700315E+00
1.1862830074E+01 5.0840700315E+00 3.3893800210E+00
6.7787600420E+00 0.0000000000E+00 6.7787600420E+00
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1.9215000000E+01 1.9215000000E+01 0.0000000000E+00
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2.2417500000E+01 1.9215000000E+01 3.2025000000E+00
2.2417500000E+01 2.2417500000E+01 0.0000000000E+00
1.9215000000E+01 1.9215000000E+01 6.4050000000E+00
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1.6012500000E+01 1.6012500000E+01 1.2810000000E+01
1.2810000000E+01 1.2810000000E+01 1.9215000000E+01
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1.2810000000E+01 2.2417500000E+01 2.2417500000E+01
1.6012500000E+01 1.9215000000E+01 2.2417500000E+01
1.6012500000E+01 2.2417500000E+01 1.9215000000E+01
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2.2417500000E+01 1.9215000000E+01 2.2417500000E+01
2.2417500000E+01 2.2417500000E+01 1.9215000000E+01
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1.2500000000E-01 2.5000000000E-01 3.7500000000E-01
1.2500000000E-01 3.7500000000E-01 2.5000000000E-01
2.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 1.2500000000E-01 3.7500000000E-01
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3.7500000000E-01 1.2500000000E-01 2.5000000000E-01
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znucl 13.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [2] 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
-
- [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
-
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