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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 19h05 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbase4_7/tbase4_7.abi
- output file -> tbase4_7.abo
- root for input files -> tbase4_7i
- root for output files -> tbase4_7o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 45 mpssoang = 3 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 7 mffmem = 1 mkmem = 6
mpw = 388 nfft = 6480 nkpt = 6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 30 nbnd_in_blk= 4 nfft = 1920 npw = 85
================================================================================
P This job should need less than 4.112 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.251 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 2 : space group P4/n m m (#129); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 54 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 6
mpw = 472 nfft = 7776 nkpt = 6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 36 nbnd_in_blk= 4 nfft = 2304 npw = 103
================================================================================
P This job should need less than 4.767 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.348 Mbytes ; DEN or POT disk file : 0.061 Mbytes.
================================================================================
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 11 mffmem = 1 mkmem = 6
mpw = 544 nfft = 8640 nkpt = 6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 40 nbnd_in_blk= 6 nfft = 2560 npw = 121
================================================================================
P This job should need less than 5.413 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.550 Mbytes ; DEN or POT disk file : 0.068 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.5593333886E+00 7.5593333886E+00 7.5593333886E+00 Bohr
amu 2.69815390E+01
chksymtnons 0
ecut 6.00000000E+00 Hartree
- fftalg 512
ionmov 2
iprcel 45
ixc -1012
jdtset 1 2 3
kpt -1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
kptrlatt 4 4 0 -4 4 0 0 0 1
kptrlen 3.02373336E+01
P mkmem 6
natom1 3
natom2 4
natom3 5
nband1 7
nband2 8
nband3 11
ndtset 3
ngfft1 12 12 45
ngfft2 12 12 54
ngfft3 12 12 60
nkpt 6
nstep 10
nsym 16
ntime 10
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000
occopt 4
optforces 1
rprim1 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.5000000000E+00
rprim2 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
rprim3 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.5000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup1 123
spgroup2 129
spgroup3 123
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
toldff 5.00000000E-05
tolmxf 5.00000000E-04
tsmear 4.00000000E-02 Hartree
typat1 1 1 1
typat2 1 1 1 1
typat3 1 1 1 1 1
wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
0.0000000000E+00 2.0001134707E+00 6.0003404121E+00
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
0.0000000000E+00 2.0001134707E+00 6.0003404121E+00
0.0000000000E+00 0.0000000000E+00 8.0004538828E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
0.0000000000E+00 3.7796666943E+00 1.1339000083E+01
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
0.0000000000E+00 3.7796666943E+00 1.1339000083E+01
0.0000000000E+00 0.0000000000E+00 1.5118666777E+01
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 2.0000000000E-01
0.0000000000E+00 0.0000000000E+00 4.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 1.6666666667E-01
0.0000000000E+00 0.0000000000E+00 3.3333333333E-01
-5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 1.4285714286E-01
0.0000000000E+00 0.0000000000E+00 2.8571428571E-01
-5.0000000000E-01 5.0000000000E-01 4.2857142857E-01
0.0000000000E+00 0.0000000000E+00 5.7142857143E-01
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 3, nkpt: 6, mband: 7, nsppol: 1, nspinor: 1, nspden: 1, mpw: 388, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.7796667 -3.7796667 0.0000000 G(1)= 0.1322868 -0.1322868 0.0000000
R(2)= 3.7796667 3.7796667 0.0000000 G(2)= 0.1322868 0.1322868 0.0000000
R(3)= 0.0000000 0.0000000 18.8983335 G(3)= 0.0000000 0.0000000 0.0529147
Unit cell volume ucvol= 5.3995866E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 45
ecut(hartree)= 6.000 => boxcut(ratio)= 2.03597
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 0.57439192
--- l ekb(1:nproj) -->
0 5.725870 0.726131
1 6.190420 0.914022
2 -4.229503 -0.925599
pspatm: atomic psp has been read and splines computed
1.55085818E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 379.250 379.160
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.9582155601713 -6.958E+00 1.194E-02 1.964E+02 6.735E-03 6.735E-03
ETOT 2 -7.0324432447447 -7.423E-02 6.889E-03 7.528E+00 1.191E-02 5.171E-03
ETOT 3 -7.0350032510037 -2.560E-03 7.601E-05 7.125E-03 6.866E-04 4.484E-03
ETOT 4 -7.0350151234939 -1.187E-05 3.123E-05 4.615E-04 9.439E-05 4.579E-03
ETOT 5 -7.0350152998026 -1.763E-07 1.206E-06 4.389E-06 1.011E-05 4.569E-03
ETOT 6 -7.0350153035194 -3.717E-09 4.453E-07 9.984E-09 1.309E-06 4.567E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.309E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.50570219E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.50570219E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.72412265E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.8983335, ]
lattice_lengths: [ 5.34526, 5.34526, 18.89833, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3995866E+02
convergence: {deltae: -3.717E-09, res2: 9.984E-09, residm: 4.453E-07, diffor: 1.309E-06, }
etotal : -7.03501530E+00
entropy : 0.00000000E+00
fermie : 1.11354439E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.50570219E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.50570219E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.72412265E-05, ]
pressure_GPa: -2.5881E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -5.0000E-01, 5.0000E-01, 2.0000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 4.0000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -4.56732363E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.56732363E-03, ]
force_length_stats: {min: 0.00000000E+00, max: 4.56732363E-03, mean: 3.04488242E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88605825
2 2.00000 0.91706811
3 2.00000 0.88605825
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.00000000000000E-01 5.00000000000000E-01 2.00000000000000E-01
0.00000000000000E+00 0.00000000000000E+00 4.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.56732E-03 2.15306E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -4.56732363193745E-03
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 4.56732363193745E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 8.63148050686165E-02
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -8.63148050686165E-02
Total energy (etotal) [Ha]= -7.03501530351936E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -7.0350557538698 -7.035E+00 2.885E-08 1.350E-03 1.145E-04 4.453E-03
ETOT 2 -7.0350564775470 -7.237E-07 5.171E-10 5.355E-05 3.852E-06 4.449E-03
ETOT 3 -7.0350564958285 -1.828E-08 2.008E-10 4.193E-07 3.122E-06 4.452E-03
At SCF step 3, forces are converged :
for the second time, max diff in force= 3.122E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51782929E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.51782929E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.57858080E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.8983335, ]
lattice_lengths: [ 5.34526, 5.34526, 18.89833, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3995866E+02
convergence: {deltae: -1.828E-08, res2: 4.193E-07, residm: 2.008E-10, diffor: 3.122E-06, }
etotal : -7.03505650E+00
entropy : 0.00000000E+00
fermie : 1.11409459E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.51782929E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.51782929E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.57858080E-05, ]
pressure_GPa: -2.6261E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -2.4168E-04, Al]
- [ -5.0000E-01, 5.0000E-01, 2.0000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 4.0024E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -4.45208485E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.45208485E-03, ]
force_length_stats: {min: 0.00000000E+00, max: 4.45208485E-03, mean: 2.96805657E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88611695
2 2.00000 0.91646125
3 2.00000 0.88611695
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -4.56732363193746E-03
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.56390071223194E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -2.41678645306228E-04
-5.00000000000000E-01 5.00000000000000E-01 2.00000000000000E-01
0.00000000000000E+00 0.00000000000000E+00 4.00241678645306E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.45208E-03 2.09873E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -4.45208484981449E-03
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 4.45208484981449E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 8.41369841352073E-02
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -8.41369841352073E-02
Total energy (etotal) [Ha]= -7.03505649582847E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.11923E-05
Relative =-5.85531E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -7.0353691480508 -7.035E+00 5.398E-06 9.811E-01 4.527E-03 7.502E-05
ETOT 2 -7.0358486702817 -4.795E-04 1.455E-07 5.579E-02 2.306E-04 1.556E-04
ETOT 3 -7.0358679831122 -1.931E-05 2.350E-07 9.472E-04 6.309E-05 2.187E-04
ETOT 4 -7.0358683746154 -3.915E-07 4.119E-09 5.860E-07 7.829E-06 2.108E-04
ETOT 5 -7.0358683756900 -1.075E-09 1.582E-09 1.741E-08 1.105E-06 2.097E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.105E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.93094798E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.93094798E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.95979885E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.8983335, ]
lattice_lengths: [ 5.34526, 5.34526, 18.89833, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3995866E+02
convergence: {deltae: -1.075E-09, res2: 1.741E-08, residm: 1.582E-09, diffor: 1.105E-06, }
etotal : -7.03586838E+00
entropy : 0.00000000E+00
fermie : 1.13484678E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.93094798E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.93094798E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.95979885E-05, ]
pressure_GPa: -3.9796E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -9.5786E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 2.0000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 4.0958E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -2.09724873E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.09724873E-04, ]
force_length_stats: {min: 0.00000000E+00, max: 2.09724873E-04, mean: 1.39816582E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.85788358
2 2.00000 0.89527301
3 2.00000 0.85788358
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -1.81019312895863E-01
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.74035270149586E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -9.57858602552722E-03
-5.00000000000000E-01 5.00000000000000E-01 2.00000000000000E-01
0.00000000000000E+00 0.00000000000000E+00 4.09578586025527E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.09725E-04 9.88653E-05 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -2.09724873124055E-04
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 2.09724873124055E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 3.96345058956641E-03
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -3.96345058956641E-03
Total energy (etotal) [Ha]= -7.03586837569001E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.11880E-04
Relative =-1.15398E-04
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.0972E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.824E-12; max= 15.818E-10
reduced coordinates (array xred) for 3 atoms
0.000000000000 0.000000000000 -0.009578586026
-0.500000000000 0.500000000000 0.200000000000
0.000000000000 0.000000000000 0.409578586026
rms dE/dt= 1.8684E-03; max dE/dt= 3.9635E-03; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.003963450590
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 -0.003963450590
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.09579129469911
2 0.00000000000000 2.00011347069027 2.00011347069027
3 0.00000000000000 0.00000000000000 4.09601823607964
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00020972487312
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.00020972487312
frms,max,avg= 9.8865253E-05 2.0972487E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.01078448567877
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.01078448567877
frms,max,avg= 5.0838553E-03 1.0784486E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.559333388600 7.559333388600 7.559333388600 bohr
= 4.000226941381 4.000226941381 4.000226941381 angstroms
prteigrs : about to open file tbase4_7o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.11348 Average Vxc (hartree)= -0.28264
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 7, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.25207 -0.17269 -0.05788 0.05950 0.17231 0.23124 0.30463
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.13484 0.00291 0.00019 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.38516616028585E+00
hartree : 3.30165030922287E+00
xc : -3.21940413329101E+00
Ewald energy : -3.41056914220401E+00
psp_core : 2.87217948031621E-02
local_psp : -7.40352958296699E+00
non_local_psp : 1.28340075073657E+00
internal : -7.03456384341357E+00
'-kT*entropy' : -1.30453227643853E-03
total_energy : -7.03586837569001E+00
total_energy_eV : -1.91455715159336E+02
band_energy : -2.53039287598865E-01
...
rms coord change= 4.5154E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 -0.009578586026
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.009578586026
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.93094798E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.93094798E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.95979885E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.9796E+00 GPa]
- sigma(1 1)= 5.68104413E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.68104413E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.76592633E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 4, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 472, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.7796667 -3.7796667 0.0000000 G(1)= 0.1322868 -0.1322868 0.0000000
R(2)= 3.7796667 3.7796667 0.0000000 G(2)= 0.1322868 0.1322868 0.0000000
R(3)= 0.0000000 0.0000000 22.6780002 G(3)= 0.0000000 0.0000000 0.0440956
Unit cell volume ucvol= 6.4795039E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 54
ecut(hartree)= 6.000 => boxcut(ratio)= 2.03597
2.75708122E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 457.750 457.648
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.2825257493648 -9.283E+00 3.557E-03 4.317E+02 4.968E-03 4.968E-03
ETOT 2 -9.3897228909704 -1.072E-01 1.499E-03 2.376E+01 1.155E-02 6.578E-03
ETOT 3 -9.3957971983268 -6.074E-03 5.815E-05 6.339E-02 1.450E-03 6.348E-03
ETOT 4 -9.3958282562896 -3.106E-05 5.466E-05 6.577E-03 1.157E-04 6.422E-03
ETOT 5 -9.3958298984572 -1.642E-06 2.481E-06 4.731E-05 1.349E-05 6.409E-03
ETOT 6 -9.3958299123969 -1.394E-08 4.356E-06 1.726E-06 1.432E-06 6.408E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.432E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.63715234E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.63715234E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.11982087E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -1.394E-08, res2: 1.726E-06, residm: 4.356E-06, diffor: 1.432E-06, }
etotal : -9.39582991E+00
entropy : 0.00000000E+00
fermie : 1.42418293E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.63715234E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.63715234E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.11982087E-05, ]
pressure_GPa: -2.8071E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6667E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.3333E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 5.0000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -6.40751242E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 7.20382022E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -7.20382022E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 6.40751242E-03, ]
force_length_stats: {min: 7.20382022E-04, max: 6.40751242E-03, mean: 3.56394722E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87903101
2 2.00000 0.92300217
3 2.00000 0.92300217
4 2.00000 0.87903101
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
0.00000000000000E+00 3.77966669430000E+00 1.13390000829000E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.00000000000000E-01 5.00000000000000E-01 1.66666666666667E-01
0.00000000000000E+00 0.00000000000000E+00 3.33333333333333E-01
-5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.40751E-03 2.63234E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -6.40751242364265E-03
-0.00000000000000E+00 -0.00000000000000E+00 7.20382022443437E-04
-0.00000000000000E+00 -0.00000000000000E+00 -7.20382022443437E-04
-0.00000000000000E+00 -0.00000000000000E+00 6.40751242364265E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 1.45309567805734E-01
-0.00000000000000E+00 -0.00000000000000E+00 -1.63368236244116E-02
-0.00000000000000E+00 0.00000000000000E+00 1.63368236244116E-02
-0.00000000000000E+00 -0.00000000000000E+00 -1.45309567805734E-01
Total energy (etotal) [Ha]= -9.39582991239687E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.3959087900971 -9.396E+00 3.581E-07 7.090E-03 3.075E-04 6.161E-03
ETOT 2 -9.3959112552583 -2.465E-06 1.933E-08 3.031E-04 2.904E-05 6.166E-03
ETOT 3 -9.3959113269807 -7.172E-08 9.234E-10 5.244E-06 4.665E-06 6.169E-03
At SCF step 3, forces are converged :
for the second time, max diff in force= 4.665E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.64672148E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.64672148E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.85624304E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -7.172E-08, res2: 5.244E-06, residm: 9.234E-10, diffor: 4.665E-06, }
etotal : -9.39591133E+00
entropy : 0.00000000E+00
fermie : 1.42433806E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.64672148E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.64672148E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.85624304E-05, ]
pressure_GPa: -2.8517E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -2.8254E-04, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6670E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.3330E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 5.0028E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -6.16947052E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.37307545E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.37307545E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 6.16947052E-03, ]
force_length_stats: {min: 4.37307545E-04, max: 6.16947052E-03, mean: 3.30338903E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87912809
2 2.00000 0.92260746
3 2.00000 0.92260746
4 2.00000 0.87912809
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -6.40751242364265E-03
0.00000000000000E+00 3.77966669430000E+00 3.78038707632244E+00
0.00000000000000E+00 0.00000000000000E+00 7.55861300657756E+00
0.00000000000000E+00 3.77966669430000E+00 1.13454075953236E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -2.82543098015566E-04
-5.00000000000000E-01 5.00000000000000E-01 1.66698432343410E-01
0.00000000000000E+00 0.00000000000000E+00 3.33301567656590E-01
-5.00000000000000E-01 5.00000000000000E-01 5.00282543098016E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.16947E-03 2.52500E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -6.16947052267088E-03
-0.00000000000000E+00 -0.00000000000000E+00 4.37307545369884E-04
-0.00000000000000E+00 -0.00000000000000E+00 -4.37307545369883E-04
-0.00000000000000E+00 -0.00000000000000E+00 6.16947052267088E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 1.39911253536029E-01
-0.00000000000000E+00 -0.00000000000000E+00 -9.91726058640381E-03
-0.00000000000000E+00 0.00000000000000E+00 9.91726058640379E-03
-0.00000000000000E+00 -0.00000000000000E+00 -1.39911253536028E-01
Total energy (etotal) [Ha]= -9.39591132698066E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.14146E-05
Relative =-8.66493E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.3959533494731 -9.396E+00 4.084E-06 2.890E+00 6.660E-03 6.222E-03
ETOT 2 -9.3968922957441 -9.389E-04 4.368E-07 1.521E-01 6.732E-04 5.549E-03
ETOT 3 -9.3969286454637 -3.635E-05 3.261E-07 2.737E-03 9.690E-05 5.646E-03
ETOT 4 -9.3969294253490 -7.799E-07 1.932E-08 4.375E-06 6.634E-06 5.640E-03
ETOT 5 -9.3969294285495 -3.201E-09 1.228E-08 1.651E-07 1.334E-06 5.642E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.334E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.82523954E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.82523954E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.41699843E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -3.201E-09, res2: 1.651E-07, residm: 1.228E-08, diffor: 1.334E-06, }
etotal : -9.39692943E+00
entropy : 0.00000000E+00
fermie : 1.42630463E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.82523954E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.82523954E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.41699843E-05, ]
pressure_GPa: -3.8171E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -7.0783E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6719E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.3281E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 5.0708E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -9.18303609E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.64171074E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 5.64171074E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 9.18303609E-04, ]
force_length_stats: {min: 9.18303609E-04, max: 5.64171074E-03, mean: 3.28000717E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87136391
2 2.00000 0.91356588
3 2.00000 0.91356588
4 2.00000 0.87136391
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -1.60521982196604E-01
0.00000000000000E+00 3.77966669430000E+00 3.79155122717043E+00
0.00000000000000E+00 0.00000000000000E+00 7.54744885572958E+00
0.00000000000000E+00 3.77966669430000E+00 1.14995220650966E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -7.07831294748300E-03
-5.00000000000000E-01 5.00000000000000E-01 1.67190722261672E-01
0.00000000000000E+00 0.00000000000000E+00 3.32809277738328E-01
-5.00000000000000E-01 5.00000000000000E-01 5.07078312947483E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.64171E-03 2.33353E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -9.18303608630338E-04
-0.00000000000000E+00 -0.00000000000000E+00 -5.64171073687390E-03
-0.00000000000000E+00 -0.00000000000000E+00 5.64171073687390E-03
-0.00000000000000E+00 -0.00000000000000E+00 9.18303608630338E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 2.08252893887735E-02
-0.00000000000000E+00 0.00000000000000E+00 1.27942717026222E-01
-0.00000000000000E+00 -0.00000000000000E+00 -1.27942717026222E-01
-0.00000000000000E+00 -0.00000000000000E+00 -2.08252893887735E-02
Total energy (etotal) [Ha]= -9.39692942854953E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.01810E-03
Relative =-1.08350E-04
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.3969791100738 -9.397E+00 2.388E-07 8.716E-02 4.723E-04 5.961E-03
ETOT 2 -9.3970084081593 -2.930E-05 8.538E-09 4.074E-03 9.841E-05 5.863E-03
ETOT 3 -9.3970093885671 -9.804E-07 1.790E-08 7.203E-05 1.456E-05 5.877E-03
ETOT 4 -9.3970094088481 -2.028E-08 3.119E-10 8.979E-08 1.243E-06 5.876E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.243E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84957969E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84957969E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.17570056E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -2.028E-08, res2: 8.979E-08, residm: 3.119E-10, diffor: 1.243E-06, }
etotal : -9.39700941E+00
entropy : 0.00000000E+00
fermie : 1.42718910E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84957969E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.84957969E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.17570056E-05, ]
pressure_GPa: -3.9392E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -7.9687E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6699E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.3301E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 5.0797E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -4.64804732E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.87619920E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 5.87619920E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.64804732E-04, ]
force_length_stats: {min: 4.64804732E-04, max: 5.87619920E-03, mean: 3.17050197E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.85176413
2 2.00000 0.91210169
3 2.00000 0.91210169
4 2.00000 0.85176413
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -1.80713265023801E-01
0.00000000000000E+00 3.77966669430000E+00 3.78702930750669E+00
0.00000000000000E+00 0.00000000000000E+00 7.55197077539331E+00
0.00000000000000E+00 3.77966669430000E+00 1.15197133479238E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -7.96865965705077E-03
-5.00000000000000E-01 5.00000000000000E-01 1.66991325505756E-01
0.00000000000000E+00 0.00000000000000E+00 3.33008674494244E-01
-5.00000000000000E-01 5.00000000000000E-01 5.07968659657051E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.87620E-03 2.40644E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -4.64804731652317E-04
-0.00000000000000E+00 -0.00000000000000E+00 -5.87619920003900E-03
-0.00000000000000E+00 -0.00000000000000E+00 5.87619920003900E-03
-0.00000000000000E+00 -0.00000000000000E+00 4.64804731652317E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 1.05408417814759E-02
-0.00000000000000E+00 0.00000000000000E+00 1.33260446432758E-01
-0.00000000000000E+00 -0.00000000000000E+00 -1.33260446432758E-01
-0.00000000000000E+00 -0.00000000000000E+00 -1.05408417814759E-02
Total energy (etotal) [Ha]= -9.39700940884813E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.99803E-05
Relative =-8.51129E-06
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.3971051889083 -9.397E+00 1.161E-05 8.484E-01 1.764E-03 5.650E-03
ETOT 2 -9.3974059075892 -3.007E-04 2.859E-07 4.428E-02 2.717E-04 5.378E-03
ETOT 3 -9.3974163348029 -1.043E-05 2.921E-07 1.851E-03 4.463E-05 5.419E-03
ETOT 4 -9.3974168229423 -4.881E-07 7.493E-08 1.239E-06 6.952E-06 5.412E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 6.952E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.98299227E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.98299227E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.75401530E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -4.881E-07, res2: 1.239E-06, residm: 7.493E-08, diffor: 6.952E-06, }
etotal : -9.39741682E+00
entropy : 0.00000000E+00
fermie : 1.43405878E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.98299227E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.98299227E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.75401530E-05, ]
pressure_GPa: -4.5518E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.2428E-02, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6513E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.3487E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 5.1243E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 1.12046564E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.41231173E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 5.41231173E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.12046564E-03, ]
force_length_stats: {min: 1.12046564E-03, max: 5.41231173E-03, mean: 3.26638868E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87692889
2 2.00000 0.90369196
3 2.00000 0.90369196
4 2.00000 0.87692889
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.81835135647046E-01
0.00000000000000E+00 3.77966669430000E+00 3.74480142932026E+00
0.00000000000000E+00 0.00000000000000E+00 7.59419865357975E+00
0.00000000000000E+00 3.77966669430000E+00 1.16208352185470E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.24276891077933E-02
-5.00000000000000E-01 5.00000000000000E-01 1.65129261925294E-01
0.00000000000000E+00 0.00000000000000E+00 3.34870738074706E-01
-5.00000000000000E-01 5.00000000000000E-01 5.12427689107793E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.41231E-03 2.25642E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 1.12046563715618E-03
-0.00000000000000E+00 -0.00000000000000E+00 -5.41231173056886E-03
-0.00000000000000E+00 -0.00000000000000E+00 5.41231173056886E-03
-0.00000000000000E+00 -0.00000000000000E+00 -1.12046563715618E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -2.54099199052010E-02
-0.00000000000000E+00 0.00000000000000E+00 1.22740406323202E-01
-0.00000000000000E+00 -0.00000000000000E+00 -1.22740406323202E-01
-0.00000000000000E+00 0.00000000000000E+00 2.54099199052010E-02
Total energy (etotal) [Ha]= -9.39741682294225E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.07414E-04
Relative =-4.33548E-05
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.3976377378624 -9.398E+00 5.743E-06 8.771E-02 1.771E-03 3.642E-03
ETOT 2 -9.3976783632355 -4.063E-05 3.337E-07 4.055E-03 1.025E-04 3.613E-03
ETOT 3 -9.3976792984542 -9.352E-07 3.139E-07 2.744E-04 1.567E-05 3.624E-03
ETOT 4 -9.3976793700364 -7.158E-08 4.490E-08 7.207E-07 2.672E-06 3.621E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 2.672E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.07312983E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.07312983E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.61353374E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -7.158E-08, res2: 7.207E-07, residm: 4.490E-08, diffor: 2.672E-06, }
etotal : -9.39767937E+00
entropy : 0.00000000E+00
fermie : 1.44062371E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.07312983E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.07312983E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.61353374E-05, ]
pressure_GPa: -4.9110E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.5042E-02, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6311E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.3689E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 5.1504E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 1.39770731E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -3.62096822E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 3.62096822E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.39770731E-03, ]
force_length_stats: {min: 1.39770731E-03, max: 3.62096822E-03, mean: 2.50933776E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87516277
2 2.00000 0.90794518
3 2.00000 0.90794518
4 2.00000 0.87516277
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -3.41130133909097E-01
0.00000000000000E+00 3.77966669430000E+00 3.69899666652277E+00
0.00000000000000E+00 0.00000000000000E+00 7.64000341637724E+00
0.00000000000000E+00 3.77966669430000E+00 1.16801302168091E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.50423375701154E-02
-5.00000000000000E-01 5.00000000000000E-01 1.63109473475581E-01
0.00000000000000E+00 0.00000000000000E+00 3.36890526524420E-01
-5.00000000000000E-01 5.00000000000000E-01 5.15042337570114E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.62097E-03 1.58456E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 1.39770731039670E-03
-0.00000000000000E+00 -0.00000000000000E+00 -3.62096821544172E-03
-0.00000000000000E+00 -0.00000000000000E+00 3.62096821544172E-03
-0.00000000000000E+00 -0.00000000000000E+00 -1.39770731039670E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -3.16972066169162E-02
-0.00000000000000E+00 0.00000000000000E+00 8.21163177901438E-02
-0.00000000000000E+00 -0.00000000000000E+00 -8.21163177901438E-02
-0.00000000000000E+00 0.00000000000000E+00 3.16972066169162E-02
Total energy (etotal) [Ha]= -9.39767937003641E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.62547E-04
Relative =-2.79378E-05
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.3978007463591 -9.398E+00 1.811E-06 1.358E-01 2.509E-03 1.112E-03
ETOT 2 -9.3978340450251 -3.330E-05 2.090E-07 7.087E-03 1.058E-04 1.211E-03
ETOT 3 -9.3978358361555 -1.791E-06 6.566E-08 5.352E-05 1.403E-05 1.197E-03
ETOT 4 -9.3978358526535 -1.650E-08 1.408E-08 3.732E-07 1.092E-06 1.197E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.092E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.12465629E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.12465629E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.03666387E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -1.650E-08, res2: 3.732E-07, residm: 1.408E-08, diffor: 1.092E-06, }
etotal : -9.39783585E+00
entropy : 0.00000000E+00
fermie : 1.44588411E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.12465629E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.12465629E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.03666387E-05, ]
pressure_GPa: -5.0535E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.6033E-02, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6122E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.3878E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 5.1603E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 7.63720012E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.19702993E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.19702993E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -7.63720012E-04, ]
force_length_stats: {min: 7.63720012E-04, max: 1.19702993E-03, mean: 9.80374973E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86700892
2 2.00000 0.89670944
3 2.00000 0.89670944
4 2.00000 0.86700892
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -3.63599113936587E-01
0.00000000000000E+00 3.77966669430000E+00 3.65615105963733E+00
0.00000000000000E+00 0.00000000000000E+00 7.68284902326267E+00
0.00000000000000E+00 3.77966669430000E+00 1.17025991968366E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.60331207019268E-02
-5.00000000000000E-01 5.00000000000000E-01 1.61220170778156E-01
0.00000000000000E+00 0.00000000000000E+00 3.38779829221844E-01
-5.00000000000000E-01 5.00000000000000E-01 5.16033120701927E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.19703E-03 5.79676E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 7.63720011558032E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.19702993487905E-03
-0.00000000000000E+00 -0.00000000000000E+00 1.19702993487905E-03
-0.00000000000000E+00 -0.00000000000000E+00 -7.63720011558032E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -1.73196425487378E-02
-0.00000000000000E+00 0.00000000000000E+00 2.71462450616546E-02
-0.00000000000000E+00 -0.00000000000000E+00 -2.71462450616546E-02
-0.00000000000000E+00 0.00000000000000E+00 1.73196425487378E-02
Total energy (etotal) [Ha]= -9.39783585265347E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.56483E-04
Relative =-1.66511E-05
--- Iteration: ( 8/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.3978525573900 -9.398E+00 3.742E-08 2.729E-02 1.125E-03 1.661E-04
ETOT 2 -9.3978592099105 -6.653E-06 4.762E-09 1.698E-03 4.942E-05 1.609E-04
ETOT 3 -9.3978596458036 -4.359E-07 2.050E-09 1.624E-06 6.034E-06 1.670E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 6.034E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.12581146E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.12581146E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.55585966E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -4.359E-07, res2: 1.624E-06, residm: 2.050E-09, diffor: 6.034E-06, }
etotal : -9.39785965E+00
entropy : 0.00000000E+00
fermie : 1.44677754E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.12581146E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.12581146E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.55585966E-05, ]
pressure_GPa: -5.0086E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.5635E-02, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6070E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.3930E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 5.1564E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 1.66982527E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.16166519E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.16166519E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.66982527E-04, ]
force_length_stats: {min: 1.16166519E-04, max: 1.66982527E-04, mean: 1.41574523E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86734644
2 2.00000 0.90666899
3 2.00000 0.90666899
4 2.00000 0.86734644
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -3.54577021525312E-01
0.00000000000000E+00 3.77966669430000E+00 3.64443146571708E+00
0.00000000000000E+00 0.00000000000000E+00 7.69456861718291E+00
0.00000000000000E+00 3.77966669430000E+00 1.16935771044253E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.56352861333884E-02
-5.00000000000000E-01 5.00000000000000E-01 1.60703388264947E-01
0.00000000000000E+00 0.00000000000000E+00 3.39296611735053E-01
-5.00000000000000E-01 5.00000000000000E-01 5.15635286133389E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66983E-04 8.30440E-05 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 1.66982526796856E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.16166518692602E-04
-0.00000000000000E+00 -0.00000000000000E+00 1.16166518692602E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.66982526796856E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -3.78682977038481E-03
-0.00000000000000E+00 0.00000000000000E+00 2.63442433017123E-03
-0.00000000000000E+00 -0.00000000000000E+00 -2.63442433017123E-03
-0.00000000000000E+00 0.00000000000000E+00 3.78682977038481E-03
Total energy (etotal) [Ha]= -9.39785964580362E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.37932E-05
Relative =-2.53177E-06
At Broyd/MD step 8, gradients are converged :
max grad (force/stress) = 1.6698E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.045E-11; max= 20.502E-10
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 -0.015635286133
-0.500000000000 0.500000000000 0.160703388265
0.000000000000 0.000000000000 0.339296611735
-0.500000000000 0.500000000000 0.515635286133
rms dE/dt= 1.8833E-03; max dE/dt= 3.7868E-03; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.003786829770
2 0.000000000000 0.000000000000 0.002634424330
3 0.000000000000 0.000000000000 -0.002634424330
4 0.000000000000 0.000000000000 0.003786829770
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.18763407848092
2 0.00000000000000 2.00011347069027 1.92855006992573
3 0.00000000000000 0.00000000000000 4.07179034214507
4 0.00000000000000 2.00011347069027 6.18797449055173
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00016698252680
2 -0.00000000000000 -0.00000000000000 -0.00011616651869
3 -0.00000000000000 -0.00000000000000 0.00011616651869
4 -0.00000000000000 -0.00000000000000 -0.00016698252680
frms,max,avg= 8.3043989E-05 1.6698253E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00858658604495
2 -0.00000000000000 -0.00000000000000 -0.00597352206503
3 -0.00000000000000 -0.00000000000000 0.00597352206503
4 -0.00000000000000 -0.00000000000000 -0.00858658604495
frms,max,avg= 4.2702932E-03 8.5865860E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.559333388600 7.559333388600 7.559333388600 bohr
= 4.000226941381 4.000226941381 4.000226941381 angstroms
prteigrs : about to open file tbase4_7o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.14468 Average Vxc (hartree)= -0.30112
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 8, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.23142 -0.18513 -0.11195 -0.01221 0.06737 0.20797 0.25290 0.25949
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.04429 0.00432 0.00055 0.00027
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 8, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.19425602202413E+00
hartree : 4.47031606183669E+00
xc : -4.31139210921331E+00
Ewald energy : -4.80194323563401E+00
psp_core : 4.25508071157957E-02
local_psp : -9.68828992112637E+00
non_local_psp : 1.69835752177506E+00
internal : -9.39614485322202E+00
'-kT*entropy' : -1.71479258160576E-03
total_energy : -9.39785964580362E+00
total_energy_eV : -2.55728766284366E+02
band_energy : -4.21605656954676E-02
...
rms coord change= 6.8316E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 -0.015635286133
2 0.000000000000 0.000000000000 -0.005963278402
3 0.000000000000 0.000000000000 0.005963278402
4 0.000000000000 0.000000000000 0.015635286133
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.12581146E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.12581146E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.55585966E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.0086E+00 GPa]
- sigma(1 1)= 6.25435220E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.25435220E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.51722039E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 5, nkpt: 6, mband: 11, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.50000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.7796667 -3.7796667 0.0000000 G(1)= 0.1322868 -0.1322868 0.0000000
R(2)= 3.7796667 3.7796667 0.0000000 G(2)= 0.1322868 0.1322868 0.0000000
R(3)= 0.0000000 0.0000000 26.4576669 G(3)= 0.0000000 0.0000000 0.0377962
Unit cell volume ucvol= 7.5594212E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 60
ecut(hartree)= 6.000 => boxcut(ratio)= 2.03597
4.30793940E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 531.750 531.680
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.565348603830 -1.157E+01 8.366E-03 9.359E+02 1.830E-02 1.830E-02
ETOT 2 -11.743183678967 -1.778E-01 4.622E-04 6.144E+01 2.083E-02 2.540E-03
ETOT 3 -11.754728127644 -1.154E-02 2.112E-04 4.690E-02 1.730E-03 2.477E-03
ETOT 4 -11.754755115881 -2.699E-05 3.625E-05 3.189E-03 6.856E-05 2.532E-03
ETOT 5 -11.754755832143 -7.163E-07 2.132E-05 2.825E-05 1.594E-05 2.516E-03
ETOT 6 -11.754755842794 -1.065E-08 1.207E-05 3.931E-07 5.899E-07 2.515E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.899E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.42196301E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.42196301E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.30061222E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.4576669, ]
lattice_lengths: [ 5.34526, 5.34526, 26.45767, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5594212E+02
convergence: {deltae: -1.065E-08, res2: 3.931E-07, residm: 1.207E-05, diffor: 5.899E-07, }
etotal : -1.17547558E+01
entropy : 0.00000000E+00
fermie : 1.67304831E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.42196301E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.42196301E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.30061222E-05, ]
pressure_GPa: -2.5634E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -5.0000E-01, 5.0000E-01, 1.4286E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.2857E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7143E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -2.51546087E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -8.89712223E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.73472348E-19, ]
- [ -0.00000000E+00, -0.00000000E+00, 8.89712223E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.51546087E-03, ]
force_length_stats: {min: 1.73472348E-19, max: 2.51546087E-03, mean: 1.36206924E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88993964
2 2.00000 0.89670165
3 2.00000 0.93735033
4 2.00000 0.92746518
5 2.00000 0.89173161
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
0.00000000000000E+00 3.77966669430000E+00 1.13390000829000E+01
0.00000000000000E+00 0.00000000000000E+00 1.51186667772000E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.00000000000000E-01 5.00000000000000E-01 1.42857142857143E-01
0.00000000000000E+00 0.00000000000000E+00 2.85714285714286E-01
-5.00000000000000E-01 5.00000000000000E-01 4.28571428571429E-01
0.00000000000000E+00 0.00000000000000E+00 5.71428571428572E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.51546E-03 9.74278E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -2.51546087187144E-03
-0.00000000000000E+00 -0.00000000000000E+00 -8.89712223252649E-04
-0.00000000000000E+00 -0.00000000000000E+00 1.73472347597681E-19
-0.00000000000000E+00 -0.00000000000000E+00 8.89712223252649E-04
-0.00000000000000E+00 -0.00000000000000E+00 2.51546087187144E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 6.65532257475913E-02
-0.00000000000000E+00 0.00000000000000E+00 2.35397096041775E-02
-0.00000000000000E+00 -0.00000000000000E+00 -4.58967358217890E-18
-0.00000000000000E+00 -0.00000000000000E+00 -2.35397096041775E-02
-0.00000000000000E+00 -0.00000000000000E+00 -6.65532257475912E-02
Total energy (etotal) [Ha]= -1.17547558427944E+01
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.754768877842 -1.175E+01 8.876E-06 4.518E-03 5.414E-05 2.461E-03
ETOT 2 -11.754769952913 -1.075E-06 7.009E-06 1.063E-04 1.752E-05 2.465E-03
ETOT 3 -11.754769974249 -2.134E-08 6.705E-06 4.898E-07 1.833E-06 2.466E-03
At SCF step 3, forces are converged :
for the second time, max diff in force= 1.833E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.42565689E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.42565689E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.22311045E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.4576669, ]
lattice_lengths: [ 5.34526, 5.34526, 26.45767, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5594212E+02
convergence: {deltae: -2.134E-08, res2: 4.898E-07, residm: 6.705E-06, diffor: 1.833E-06, }
etotal : -1.17547700E+01
entropy : 0.00000000E+00
fermie : 1.67324029E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.42565689E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.42565689E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.22311045E-05, ]
pressure_GPa: -2.5783E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -9.5075E-05, Al]
- [ -5.0000E-01, 5.0000E-01, 1.4282E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.2861E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7152E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -2.46606670E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -9.08712455E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 9.08712455E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.46606670E-03, ]
force_length_stats: {min: 0.00000000E+00, max: 2.46606670E-03, mean: 1.34991166E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89005296
2 2.00000 0.89652911
3 2.00000 0.93721680
4 2.00000 0.92728682
5 2.00000 0.89183619
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.51546087187144E-03
0.00000000000000E+00 3.77966669430000E+00 3.77877698207675E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
0.00000000000000E+00 3.77966669430000E+00 1.13398897951233E+01
0.00000000000000E+00 0.00000000000000E+00 1.51211822380719E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -9.50749317833816E-05
-5.00000000000000E-01 5.00000000000000E-01 1.42823515091401E-01
0.00000000000000E+00 0.00000000000000E+00 2.85714285714286E-01
-5.00000000000000E-01 5.00000000000000E-01 4.28605056337171E-01
0.00000000000000E+00 0.00000000000000E+00 5.71523646360355E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.46607E-03 9.59670E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -2.46606669565235E-03
-0.00000000000000E+00 -0.00000000000000E+00 -9.08712455101412E-04
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 9.08712455101412E-04
-0.00000000000000E+00 -0.00000000000000E+00 2.46606669565235E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 6.52463710883574E-02
-0.00000000000000E+00 0.00000000000000E+00 2.40424114086967E-02
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -2.40424114086967E-02
-0.00000000000000E+00 -0.00000000000000E+00 -6.52463710883574E-02
Total energy (etotal) [Ha]= -1.17547699742495E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.41315E-05
Relative =-1.20219E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.752952578864 -1.175E+01 4.619E-05 9.807E+00 3.426E-03 2.670E-03
ETOT 2 -11.755197660013 -2.245E-03 1.405E-05 3.049E-01 7.828E-04 1.887E-03
ETOT 3 -11.755258298924 -6.064E-05 1.214E-05 2.475E-03 8.979E-05 1.977E-03
ETOT 4 -11.755258826242 -5.273E-07 1.003E-05 1.309E-06 6.658E-06 1.970E-03
ETOT 5 -11.755258827108 -8.654E-10 6.122E-06 7.391E-08 1.128E-07 1.970E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.128E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65078328E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65078328E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.86310158E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.4576669, ]
lattice_lengths: [ 5.34526, 5.34526, 26.45767, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5594212E+02
convergence: {deltae: -8.654E-10, res2: 7.391E-08, residm: 6.122E-06, diffor: 1.128E-07, }
etotal : -1.17552588E+01
entropy : 0.00000000E+00
fermie : 1.68348890E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65078328E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.65078328E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.86310158E-05, ]
pressure_GPa: -3.5186E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -6.3461E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.4052E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.3091E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7777E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 5.15466073E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.97037246E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.16840434E-20, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.97037246E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.15466073E-04, ]
force_length_stats: {min: 2.16840434E-20, max: 1.97037246E-03, mean: 9.94335415E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88454091
2 2.00000 0.88586372
3 2.00000 0.92852354
4 2.00000 0.91644414
5 2.00000 0.89498784
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -1.67903521462609E-01
0.00000000000000E+00 3.77966669430000E+00 3.71786087539441E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
0.00000000000000E+00 3.77966669430000E+00 1.14008059018056E+01
0.00000000000000E+00 0.00000000000000E+00 1.52865702986626E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -6.34611972213691E-03
-5.00000000000000E-01 5.00000000000000E-01 1.40521116055067E-01
0.00000000000000E+00 0.00000000000000E+00 2.85714285714286E-01
-5.00000000000000E-01 5.00000000000000E-01 4.30907455373505E-01
0.00000000000000E+00 0.00000000000000E+00 5.77774691150710E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.97037E-03 7.43691E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 5.15466072566057E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.97037246372957E-03
-0.00000000000000E+00 -0.00000000000000E+00 -2.16840434497101E-20
-0.00000000000000E+00 -0.00000000000000E+00 1.97037246372957E-03
-0.00000000000000E+00 -0.00000000000000E+00 -5.15466072566057E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -1.36380296256369E-02
-0.00000000000000E+00 0.00000000000000E+00 5.21314582356716E-02
-0.00000000000000E+00 0.00000000000000E+00 5.73709197772363E-19
-0.00000000000000E+00 -0.00000000000000E+00 -5.21314582356716E-02
-0.00000000000000E+00 0.00000000000000E+00 1.36380296256369E-02
Total energy (etotal) [Ha]= -1.17552588271076E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.88853E-04
Relative =-4.15868E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.755235862461 -1.176E+01 4.154E-06 1.450E-01 2.104E-04 2.016E-03
ETOT 2 -11.755270287027 -3.442E-05 1.787E-06 3.978E-03 8.738E-05 1.929E-03
ETOT 3 -11.755271093045 -8.060E-07 1.793E-06 2.026E-05 1.042E-05 1.939E-03
ETOT 4 -11.755271097518 -4.473E-09 7.930E-07 1.625E-08 5.951E-07 1.939E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 5.951E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.66959630E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.66959630E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.29051617E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.4576669, ]
lattice_lengths: [ 5.34526, 5.34526, 26.45767, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5594212E+02
convergence: {deltae: -4.473E-09, res2: 1.625E-08, residm: 7.930E-07, diffor: 5.951E-07, }
etotal : -1.17552711E+01
entropy : 0.00000000E+00
fermie : 1.68430865E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.66959630E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.66959630E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.29051617E-05, ]
pressure_GPa: -3.5974E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -6.8893E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.4023E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.3119E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7832E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 6.98183326E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.93875843E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.16840434E-20, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.93875843E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.98183326E-04, ]
force_length_stats: {min: 2.16840434E-20, max: 1.93875843E-03, mean: 1.05477670E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86398252
2 2.00000 0.89496202
3 2.00000 0.92751157
4 2.00000 0.91548291
5 2.00000 0.90307020
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -1.82274346499888E-01
0.00000000000000E+00 3.77966669430000E+00 3.71025806420539E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
0.00000000000000E+00 3.77966669430000E+00 1.14084087129946E+01
0.00000000000000E+00 0.00000000000000E+00 1.53009411236999E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -6.88928269690971E-03
-5.00000000000000E-01 5.00000000000000E-01 1.40233758472510E-01
0.00000000000000E+00 0.00000000000000E+00 2.85714285714286E-01
-5.00000000000000E-01 5.00000000000000E-01 4.31194812956062E-01
0.00000000000000E+00 0.00000000000000E+00 5.78317854125483E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.93876E-03 7.52440E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 6.98183326302739E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.93875842757849E-03
-0.00000000000000E+00 -0.00000000000000E+00 -2.16840434497101E-20
-0.00000000000000E+00 -0.00000000000000E+00 1.93875842757849E-03
-0.00000000000000E+00 -0.00000000000000E+00 -6.98183326302739E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -1.84723018545944E-02
-0.00000000000000E+00 0.00000000000000E+00 5.12950245990830E-02
-0.00000000000000E+00 0.00000000000000E+00 5.73709197772363E-19
-0.00000000000000E+00 -0.00000000000000E+00 -5.12950245990830E-02
-0.00000000000000E+00 0.00000000000000E+00 1.84723018545944E-02
Total energy (etotal) [Ha]= -1.17552710975176E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.22704E-05
Relative =-1.04382E-06
--- Iteration: ( 5/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.755217806497 -1.176E+01 1.265E-06 3.019E-01 2.166E-04 1.750E-03
ETOT 2 -11.755294707156 -7.690E-05 3.546E-07 8.100E-03 1.305E-04 1.619E-03
ETOT 3 -11.755296416941 -1.710E-06 3.089E-07 5.292E-05 1.559E-05 1.635E-03
ETOT 4 -11.755296428418 -1.148E-08 1.444E-07 6.152E-08 1.093E-06 1.634E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.093E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.70053775E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.70053775E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.96220112E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.4576669, ]
lattice_lengths: [ 5.34526, 5.34526, 26.45767, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5594212E+02
convergence: {deltae: -1.148E-08, res2: 6.152E-08, residm: 1.444E-07, diffor: 1.093E-06, }
etotal : -1.17552964E+01
entropy : 0.00000000E+00
fermie : 1.68565060E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.70053775E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.70053775E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.96220112E-05, ]
pressure_GPa: -3.7240E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -7.7515E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.3959E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.3184E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7918E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 8.56435995E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.63395896E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.63395896E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -8.56435995E-04, ]
force_length_stats: {min: 0.00000000E+00, max: 1.63395896E-03, mean: 9.96157984E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.85725551
2 2.00000 0.91438771
3 2.00000 0.92532974
4 2.00000 0.91387668
5 2.00000 0.88262315
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.05086477656686E-01
0.00000000000000E+00 3.77966669430000E+00 3.69322848024673E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
0.00000000000000E+00 3.77966669430000E+00 1.14254382969533E+01
0.00000000000000E+00 0.00000000000000E+00 1.53237532548567E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -7.75149519952457E-03
-5.00000000000000E-01 5.00000000000000E-01 1.39590104440251E-01
0.00000000000000E+00 0.00000000000000E+00 2.85714285714286E-01
-5.00000000000000E-01 5.00000000000000E-01 4.31838466988320E-01
0.00000000000000E+00 0.00000000000000E+00 5.79180066628098E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.63396E-03 6.73627E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 8.56435995187505E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.63395896430388E-03
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 1.63395896430388E-03
-0.00000000000000E+00 -0.00000000000000E+00 -8.56435995187505E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -2.26592982476692E-02
-0.00000000000000E+00 0.00000000000000E+00 4.32307419406261E-02
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -4.32307419406261E-02
-0.00000000000000E+00 0.00000000000000E+00 2.26592982476692E-02
Total energy (etotal) [Ha]= -1.17552964284183E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.53309E-05
Relative =-2.15485E-06
--- Iteration: ( 6/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.755293647868 -1.176E+01 3.704E-07 8.472E-02 5.548E-04 1.079E-03
ETOT 2 -11.755323619412 -2.997E-05 1.272E-07 1.797E-03 7.889E-05 1.000E-03
ETOT 3 -11.755324098724 -4.793E-07 4.919E-08 9.295E-06 8.822E-06 1.009E-03
ETOT 4 -11.755324100910 -2.186E-09 4.480E-08 3.877E-08 6.923E-07 1.008E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 6.923E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.72242574E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.72242574E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.38985416E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.4576669, ]
lattice_lengths: [ 5.34526, 5.34526, 26.45767, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5594212E+02
convergence: {deltae: -2.186E-09, res2: 3.877E-08, residm: 4.480E-08, diffor: 6.923E-07, }
etotal : -1.17553241E+01
entropy : 0.00000000E+00
fermie : 1.68661024E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.72242574E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.72242574E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.38985416E-05, ]
pressure_GPa: -3.8089E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -8.3133E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.3885E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.3257E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7974E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 7.40934680E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.00836497E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.00836497E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -7.40934680E-04, ]
force_length_stats: {min: 0.00000000E+00, max: 1.00836497E-03, mean: 6.99719861E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.85620752
2 2.00000 0.92441473
3 2.00000 0.92294792
4 2.00000 0.91324559
5 2.00000 0.90099347
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.19950662066842E-01
0.00000000000000E+00 3.77966669430000E+00 3.67375267736797E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
0.00000000000000E+00 3.77966669430000E+00 1.14449140998320E+01
0.00000000000000E+00 0.00000000000000E+00 1.53386174392669E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -8.31330529747287E-03
-5.00000000000000E-01 5.00000000000000E-01 1.38853992560782E-01
0.00000000000000E+00 0.00000000000000E+00 2.85714285714286E-01
-5.00000000000000E-01 5.00000000000000E-01 4.32574578867789E-01
0.00000000000000E+00 0.00000000000000E+00 5.79741876726046E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.00836E-03 4.56915E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 7.40934680202757E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.00836497289240E-03
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 1.00836497289240E-03
-0.00000000000000E+00 -0.00000000000000E+00 -7.40934680202757E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -1.96034029338993E-02
-0.00000000000000E+00 0.00000000000000E+00 2.66789845261808E-02
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -2.66789845261808E-02
-0.00000000000000E+00 0.00000000000000E+00 1.96034029338993E-02
Total energy (etotal) [Ha]= -1.17553241009102E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.76725E-05
Relative =-2.35404E-06
--- Iteration: ( 7/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.755333311063 -1.176E+01 4.446E-09 2.531E-02 7.324E-04 3.874E-04
ETOT 2 -11.755342938420 -9.627E-06 9.653E-09 9.018E-04 4.680E-05 3.406E-04
ETOT 3 -11.755343136450 -1.980E-07 3.687E-09 8.329E-07 5.330E-06 3.460E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 5.330E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.72302906E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.72302906E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.33434756E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.4576669, ]
lattice_lengths: [ 5.34526, 5.34526, 26.45767, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5594212E+02
convergence: {deltae: -1.980E-07, res2: 8.329E-07, residm: 3.687E-09, diffor: 5.330E-06, }
etotal : -1.17553431E+01
entropy : 0.00000000E+00
fermie : 1.68660635E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.72302906E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.72302906E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.33434756E-05, ]
pressure_GPa: -3.8046E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -8.2502E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.3834E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.3308E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7968E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 3.45960545E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.69364711E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.69364711E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -3.45960545E-04, ]
force_length_stats: {min: 0.00000000E+00, max: 3.45960545E-04, mean: 2.46130102E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.85694733
2 2.00000 0.93453717
3 2.00000 0.92140601
4 2.00000 0.91322203
5 2.00000 0.90176526
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.18280679337340E-01
0.00000000000000E+00 3.77966669430000E+00 3.66027357968802E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
0.00000000000000E+00 3.77966669430000E+00 1.14583931975120E+01
0.00000000000000E+00 0.00000000000000E+00 1.53369474565374E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -8.25018625004015E-03
-5.00000000000000E-01 5.00000000000000E-01 1.38344533516217E-01
0.00000000000000E+00 0.00000000000000E+00 2.85714285714286E-01
-5.00000000000000E-01 5.00000000000000E-01 4.33084037912354E-01
0.00000000000000E+00 0.00000000000000E+00 5.79678757678613E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.45961E-04 1.60102E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 3.45960544596524E-04
-0.00000000000000E+00 -0.00000000000000E+00 -2.69364711405105E-04
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 2.69364711405105E-04
-0.00000000000000E+00 -0.00000000000000E+00 -3.45960544596524E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -9.15330883567361E-03
-0.00000000000000E+00 0.00000000000000E+00 7.12676179822325E-03
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -7.12676179822325E-03
-0.00000000000000E+00 0.00000000000000E+00 9.15330883567361E-03
Total energy (etotal) [Ha]= -1.17553431364500E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.90355E-05
Relative =-1.61931E-06
At Broyd/MD step 7, gradients are converged :
max grad (force/stress) = 3.4596E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.157E-11; max= 36.871E-10
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 -0.008250186250
-0.500000000000 0.500000000000 0.138344533516
0.000000000000 0.000000000000 0.285714285714
-0.500000000000 0.500000000000 0.433084037912
0.000000000000 0.000000000000 0.579678757679
rms dE/dt= 4.2359E-03; max dE/dt= 9.1533E-03; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.009153308836
2 0.000000000000 0.000000000000 0.007126761798
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 -0.007126761798
5 0.000000000000 0.000000000000 0.009153308836
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.11550916058086
2 0.00000000000000 2.00011347069027 1.93693335557503
3 0.00000000000000 0.00000000000000 4.00022694138053
4 0.00000000000000 2.00011347069027 6.06352052718603
5 0.00000000000000 0.00000000000000 8.11596304334195
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00034596054460
2 -0.00000000000000 -0.00000000000000 -0.00026936471141
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00026936471141
5 -0.00000000000000 -0.00000000000000 -0.00034596054460
frms,max,avg= 1.6010249E-04 3.4596054E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.01779000498626
2 -0.00000000000000 -0.00000000000000 -0.01385128921163
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.01385128921163
5 -0.00000000000000 -0.00000000000000 -0.01779000498626
frms,max,avg= 8.2328002E-03 1.7790005E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.559333388600 7.559333388600 7.559333388600 bohr
= 4.000226941381 4.000226941381 4.000226941381 angstroms
prteigrs : about to open file tbase4_7o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.16866 Average Vxc (hartree)= -0.30829
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 11, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.22225 -0.18954 -0.13522 -0.06463 0.02224 0.09681 0.19242 0.26210
0.29058 0.32482 0.33759
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00001 2.06357 0.13255 0.00205
0.00012 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, itime: 7, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.10659346852410E+00
hartree : 6.91334709493005E+00
xc : -5.45113046867507E+00
Ewald energy : -4.96203662436654E+00
psp_core : 5.69876881015122E-02
local_psp : -1.45440655820033E+01
non_local_psp : 2.12747145530039E+00
internal : -1.17528329681889E+01
'-kT*entropy' : -2.51016826111368E-03
total_energy : -1.17553431364500E+01
total_energy_eV : -3.19879154491957E+02
band_energy : 2.03966531445466E-01
...
rms coord change= 3.4337E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 -0.008250186250
2 0.000000000000 0.000000000000 -0.004512609341
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.004512609341
5 0.000000000000 0.000000000000 0.008250186250
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.72302906E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.72302906E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.33434756E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.8046E+00 GPa]
- sigma(1 1)= 5.06932565E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.06932565E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.27520886E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5593333886E+00 7.5593333886E+00 7.5593333886E+00 Bohr
amu 2.69815390E+01
chksymtnons 0
ecut 6.00000000E+00 Hartree
etotal1 -7.0358683757E+00
etotal2 -9.3978596458E+00
etotal3 -1.1755343136E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -2.0972487312E-04
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 2.0972487312E-04
fcart2 -0.0000000000E+00 -0.0000000000E+00 1.6698252680E-04
-0.0000000000E+00 -0.0000000000E+00 -1.1616651869E-04
-0.0000000000E+00 -0.0000000000E+00 1.1616651869E-04
-0.0000000000E+00 -0.0000000000E+00 -1.6698252680E-04
fcart3 -0.0000000000E+00 -0.0000000000E+00 3.4596054460E-04
-0.0000000000E+00 -0.0000000000E+00 -2.6936471141E-04
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 2.6936471141E-04
-0.0000000000E+00 -0.0000000000E+00 -3.4596054460E-04
- fftalg 512
ionmov 2
iprcel 45
ixc -1012
jdtset 1 2 3
kpt -1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
kptrlatt 4 4 0 -4 4 0 0 0 1
kptrlen 3.02373336E+01
P mkmem 6
natom1 3
natom2 4
natom3 5
nband1 7
nband2 8
nband3 11
ndtset 3
ngfft1 12 12 45
ngfft2 12 12 54
ngfft3 12 12 60
nkpt 6
nstep 10
nsym 16
ntime 10
ntypat 1
occ1 2.000000 2.000000 2.000000 2.134837 0.002908 0.000192
0.000000
2.000000 2.000000 2.000696 2.016432 2.119803 0.102900
0.005244
2.000000 2.000000 2.000125 1.485023 0.830030 0.004862
0.001254
2.000000 2.000000 2.000265 2.000648 1.720901 0.594914
0.003110
2.000000 2.000001 2.038458 2.141836 1.009421 0.004559
0.002642
2.000438 2.000726 2.133857 2.121552 0.000437 0.001313
0.002407
occ2 2.000000 2.000000 2.000000 2.000001 2.044292 0.004318
0.000555 0.000271
2.000000 2.000000 2.000000 2.000169 2.028061 2.049418
1.338406 0.778421
2.000000 2.000000 2.000000 2.000911 2.087100 1.257100
0.027404 0.001665
2.000000 2.000000 2.000000 2.000000 2.011939 2.011939
0.650135 0.650135
2.000000 2.000000 2.000077 2.016934 2.136339 2.059181
0.104373 0.006144
2.000136 2.000136 2.024265 2.024265 1.486413 1.486413
0.007928 0.007928
occ3 2.000000 2.000000 2.000000 2.000000 2.000009 2.063566
0.132545 0.002053 0.000116 0.000001 0.000000
2.000000 2.000000 2.000000 2.000004 2.000017 2.001647
2.080607 2.130699 0.839788 0.253125 0.002563
2.000000 2.000000 2.000000 2.000000 2.003181 2.015735
1.818345 0.571038 0.001936 0.005039 0.000071
2.000000 2.000000 2.000000 2.000000 2.000028 2.000032
2.050528 2.091180 0.669452 0.067432 0.005183
2.000000 2.000000 2.000000 2.001710 2.003766 2.060008
1.911046 1.597650 0.010652 0.001135 0.004775
2.000012 2.000015 2.000985 2.001739 2.107353 2.115040
0.710996 0.440069 0.125822 0.094627 0.000591
occopt 4
optforces 1
rprim1 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.5000000000E+00
rprim2 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
rprim3 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.5000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup1 123
spgroup2 129
spgroup3 123
strten1 1.9309479761E-04 1.9309479761E-04 1.9597988545E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.1258114619E-04 2.1258114619E-04 8.5558596558E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 1.7230290576E-04 1.7230290576E-04 4.3343475611E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
toldff 5.00000000E-05
tolmxf 5.00000000E-04
tsmear 4.00000000E-02 Hartree
typat1 1 1 1
typat2 1 1 1 1
typat3 1 1 1 1 1
wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500
xangst1 0.0000000000E+00 0.0000000000E+00 -9.5791294699E-02
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0960182361E+00
xangst2 0.0000000000E+00 0.0000000000E+00 -1.8763407848E-01
0.0000000000E+00 2.0001134707E+00 1.9285500699E+00
0.0000000000E+00 0.0000000000E+00 4.0717903421E+00
0.0000000000E+00 2.0001134707E+00 6.1879744906E+00
xangst3 0.0000000000E+00 0.0000000000E+00 -1.1550916058E-01
0.0000000000E+00 2.0001134707E+00 1.9369333556E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
0.0000000000E+00 2.0001134707E+00 6.0635205272E+00
0.0000000000E+00 0.0000000000E+00 8.1159630433E+00
xcart1 0.0000000000E+00 0.0000000000E+00 -1.8101931290E-01
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.7403527015E+00
xcart2 0.0000000000E+00 0.0000000000E+00 -3.5457702153E-01
0.0000000000E+00 3.7796666943E+00 3.6444314657E+00
0.0000000000E+00 0.0000000000E+00 7.6945686172E+00
0.0000000000E+00 3.7796666943E+00 1.1693577104E+01
xcart3 0.0000000000E+00 0.0000000000E+00 -2.1828067934E-01
0.0000000000E+00 3.7796666943E+00 3.6602735797E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
0.0000000000E+00 3.7796666943E+00 1.1458393198E+01
0.0000000000E+00 0.0000000000E+00 1.5336947457E+01
xred1 0.0000000000E+00 0.0000000000E+00 -9.5785860255E-03
-5.0000000000E-01 5.0000000000E-01 2.0000000000E-01
0.0000000000E+00 0.0000000000E+00 4.0957858603E-01
xred2 0.0000000000E+00 0.0000000000E+00 -1.5635286133E-02
-5.0000000000E-01 5.0000000000E-01 1.6070338826E-01
0.0000000000E+00 0.0000000000E+00 3.3929661174E-01
-5.0000000000E-01 5.0000000000E-01 5.1563528613E-01
xred3 0.0000000000E+00 0.0000000000E+00 -8.2501862500E-03
-5.0000000000E-01 5.0000000000E-01 1.3834453352E-01
0.0000000000E+00 0.0000000000E+00 2.8571428571E-01
-5.0000000000E-01 5.0000000000E-01 4.3308403791E-01
0.0000000000E+00 0.0000000000E+00 5.7967875768E-01
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method
- P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008).
- Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008
-
- [3] 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
-
- [4] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [5] 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
-
- [6] 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
-
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