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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 19h06 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tgw2_1-tgw2_2-tgw2_3-tgw2_4/tgw2_1.abi
- output file -> tgw2_1.abo
- root for input files -> tgw2_1i
- root for output files -> tgw2_1o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 8
mpw = 126 nfft = 3375 nkpt = 8
================================================================================
P This job should need less than 2.638 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 2
- mband = 35 mffmem = 1 mkmem = 8
mpw = 126 nfft = 3375 nkpt = 8
================================================================================
P This job should need less than 2.712 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.540 Mbytes ; DEN or POT disk file : 0.028 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 7.6520000000E+00 7.6520000000E+00 7.6520000000E+00 Bohr
amu 2.69815390E+01
ecut 8.00000000E+00 Hartree
enunit 1
- fftalg 512
getden1 0
getden2 1
iscf1 7
iscf2 -2
istwfk 1 0 1 0 0 0 1 0
ixc 11
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.16431244E+01
P mkmem 8
natom 1
nband1 6
nband2 35
nbdbuf1 0
nbdbuf2 5
ndtset 2
ngfft 15 15 15
nkpt 8
nstep 50
nsym 48
ntypat 1
occ 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
prtvol 5
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe1 1.00000000E-08 Hartree
toldfe2 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tsmear 5.00000000E-02 Hartree
typat 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 8, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8260000 3.8260000 G(1)= -0.1306848 0.1306848 0.1306848
R(2)= 3.8260000 0.0000000 3.8260000 G(2)= 0.1306848 -0.1306848 0.1306848
R(3)= 3.8260000 3.8260000 0.0000000 G(3)= 0.1306848 0.1306848 -0.1306848
Unit cell volume ucvol= 1.1201209E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04250
--- 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_pbe_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_pbe_std_psp8/Al.psp8
- Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 170504 znucl, zion, pspdat
8 11 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= 4.08140610
--- l ekb(1:nproj) -->
0 5.126667 0.728291
1 7.287548 0.832437
2 -2.770497 -0.637722
pspatm: atomic psp has been read and splines computed
1.22442183E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 6 bands with npw= 113 for ikpt= 1 by node 0
P newkpt: treating 6 bands with npw= 126 for ikpt= 2 by node 0
P newkpt: treating 6 bands with npw= 120 for ikpt= 3 by node 0
P newkpt: treating 6 bands with npw= 125 for ikpt= 4 by node 0
P newkpt: treating 6 bands with npw= 121 for ikpt= 5 by node 0
P newkpt: treating 6 bands with npw= 125 for ikpt= 6 by node 0
P newkpt: treating 6 bands with npw= 116 for ikpt= 7 by node 0
P newkpt: treating 6 bands with npw= 116 for ikpt= 8 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 121.859 121.812
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3577933725328 -2.358E+00 4.909E-02 2.529E-01
ETOT 2 -2.3582250211856 -4.316E-04 6.079E-04 9.153E-03
ETOT 3 -2.3582294059292 -4.385E-06 2.390E-04 1.114E-04
ETOT 4 -2.3582294829116 -7.698E-08 4.887E-05 3.549E-07
ETOT 5 -2.3582294834029 -4.913E-10 3.865E-05 3.194E-09
ETOT 6 -2.3582294835412 -1.384E-10 7.189E-06 1.003E-11
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.384E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.90462601E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.90462601E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.90462601E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8260000, 3.8260000, ]
- [ 3.8260000, 0.0000000, 3.8260000, ]
- [ 3.8260000, 3.8260000, 0.0000000, ]
lattice_lengths: [ 5.41078, 5.41078, 5.41078, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1201209E+02
convergence: {deltae: -1.384E-10, res2: 1.003E-11, residm: 7.189E-06, diffor: null, }
etotal : -2.35822948E+00
entropy : 0.00000000E+00
fermie : 2.48618738E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.90462601E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.90462601E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.90462601E-04, ]
pressure_GPa: 8.5457E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.83058831
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.688E-08; max= 71.887E-07
0.0000 0.0000 0.0000 1 2.29678E-09 kpt; spin; max resid(k); each band:
6.45E-17 5.08E-15 4.50E-11 2.30E-09 2.05E-12 1.24E-12
0.2500 0.0000 0.0000 1 1.48125E-07 kpt; spin; max resid(k); each band:
4.45E-14 1.49E-13 1.78E-14 7.35E-15 1.48E-07 5.11E-14
0.5000 0.0000 0.0000 1 7.93120E-14 kpt; spin; max resid(k); each band:
8.37E-15 1.41E-15 3.95E-15 8.24E-15 4.60E-14 7.93E-14
0.2500 0.2500 0.0000 1 1.19630E-13 kpt; spin; max resid(k); each band:
9.73E-14 2.71E-16 2.94E-15 6.11E-16 1.20E-13 1.09E-13
0.5000 0.2500 0.0000 1 1.50911E-10 kpt; spin; max resid(k); each band:
1.11E-13 1.16E-13 1.19E-13 8.77E-16 2.41E-13 1.51E-10
-0.2500 0.2500 0.0000 1 3.07075E-06 kpt; spin; max resid(k); each band:
1.23E-13 1.01E-16 6.40E-14 1.77E-15 1.40E-13 3.07E-06
0.5000 0.5000 0.0000 1 1.26148E-13 kpt; spin; max resid(k); each band:
1.75E-15 1.26E-13 8.88E-17 2.44E-15 2.48E-15 1.23E-13
-0.2500 0.5000 0.2500 1 7.18872E-06 kpt; spin; max resid(k); each band:
2.96E-14 2.93E-14 1.29E-15 6.36E-16 1.31E-10 7.19E-06
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.652000000000 7.652000000000 7.652000000000 bohr
= 4.049264000131 4.049264000131 4.049264000131 angstroms
prteigrs : about to open file tgw2_1o_DS1_EIG
Fermi (or HOMO) energy (eV) = 6.76526 Average Vxc (eV)= -9.88844
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 6, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-4.22031 19.66151 19.66151 19.66151 21.09462 21.09462
kpt# 2, nband= 6, wtk= 0.12500, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-2.53290 10.36611 17.88441 17.88441 21.24801 21.77929
kpt# 3, nband= 6, wtk= 0.06250, kpt= 0.5000 0.0000 0.0000 (reduced coord)
2.34002 2.51634 18.37472 18.37472 18.44252 18.44252
kpt# 4, nband= 6, wtk= 0.09375, kpt= 0.2500 0.2500 0.0000 (reduced coord)
-1.97448 14.42968 14.46809 14.46809 15.19585 17.90722
kpt# 5, nband= 6, wtk= 0.37500, kpt= 0.5000 0.2500 0.0000 (reduced coord)
1.87168 6.16242 10.57676 13.98803 15.64473 23.09441
kpt# 6, nband= 6, wtk= 0.18750, kpt= -0.2500 0.2500 0.0000 (reduced coord)
0.23897 8.17436 9.65470 16.43175 18.36202 24.02323
kpt# 7, nband= 6, wtk= 0.04688, kpt= 0.5000 0.5000 0.0000 (reduced coord)
4.00979 5.29663 12.19892 12.52873 12.52873 15.94022
kpt# 8, nband= 6, wtk= 0.09375, kpt= -0.2500 0.5000 0.2500 (reduced coord)
6.08986 6.08986 7.10593 7.96091 22.82457 22.82574
Total charge density [el/Bohr^3]
) Maximum= 3.1318E-02 at reduced coord. 0.7333 0.9333 0.9333
)Next maximum= 3.1318E-02 at reduced coord. 0.4000 0.9333 0.9333
) Minimum= 1.3199E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 3.6462E-03 at reduced coord. 0.0667 0.0000 0.0000
Integrated= 3.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.00975254758811E-01
hartree : 3.52486210872451E-03
xc : -1.08151199348081E+00
Ewald energy : -2.69627278273813E+00
psp_core : 1.09311579881891E-01
local_psp : 1.21390991717823E-01
non_local_psp : 3.78412533909463E-01
internal : -2.26416955384223E+00
'-kT*entropy' : -9.40599296989722E-02
total_energy : -2.35822948354120E+00
total_energy_eV : -6.41706877066092E+01
band_energy : 3.25193746667723E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.90462601E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.90462601E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.90462601E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 8.5457E+00 GPa]
- sigma(1 1)= -8.54570333E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.54570333E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -8.54570333E+00 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: 1, nkpt: 8, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8260000 3.8260000 G(1)= -0.1306848 0.1306848 0.1306848
R(2)= 3.8260000 0.0000000 3.8260000 G(2)= 0.1306848 -0.1306848 0.1306848
R(3)= 3.8260000 3.8260000 0.0000000 G(3)= 0.1306848 0.1306848 -0.1306848
Unit cell volume ucvol= 1.1201209E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04250
--------------------------------------------------------------------------------
P newkpt: treating 35 bands with npw= 113 for ikpt= 1 by node 0
P newkpt: treating 35 bands with npw= 126 for ikpt= 2 by node 0
P newkpt: treating 35 bands with npw= 120 for ikpt= 3 by node 0
P newkpt: treating 35 bands with npw= 125 for ikpt= 4 by node 0
P newkpt: treating 35 bands with npw= 121 for ikpt= 5 by node 0
P newkpt: treating 35 bands with npw= 125 for ikpt= 6 by node 0
P newkpt: treating 35 bands with npw= 116 for ikpt= 7 by node 0
P newkpt: treating 35 bands with npw= 116 for ikpt= 8 by node 0
================================================================================
prteigrs : about to open file tgw2_1o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
8.08E-13 1.23E-11 7.40E-12 8.69E-11 5.31E-12 3.12E-12 5.34E-11 1.35E-11
3.89E-12 5.00E-12 2.02E-11 1.17E-11 1.64E-11 4.21E-11 1.89E-11 1.70E-11
8.06E-12 5.63E-11 5.83E-12 1.05E-11 1.61E-11 2.53E-11 4.05E-11 2.73E-11
3.36E-11 5.32E-11 7.84E-11 2.62E-11 6.88E-11 2.90E-11 6.70E-10 5.06E-09
1.71E-07 1.12E-06 1.29E-05
-1.5509E-01 7.2255E-01 7.2255E-01 7.2255E-01 7.7521E-01 7.7521E-01
7.7521E-01 8.5700E-01 9.7684E-01 9.7684E-01 1.0689E+00 1.1592E+00
1.1592E+00 1.1592E+00 1.4805E+00 2.1719E+00 2.1719E+00 2.1719E+00
2.2897E+00 2.2897E+00 2.3714E+00 2.3714E+00 2.3714E+00 2.5998E+00
2.5998E+00 2.5998E+00 2.8895E+00 3.0526E+00 3.0526E+00 3.2003E+00
3.2003E+00 3.2003E+00 3.3252E+00 3.3252E+00 3.3253E+00
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
8.24E-12 3.29E-11 5.66E-12 1.68E-11 2.43E-11 4.42E-11 5.15E-11 4.88E-11
3.36E-12 1.26E-11 4.02E-11 8.12E-11 1.74E-11 9.36E-12 1.20E-11 1.60E-11
8.35E-11 3.68E-11 9.11E-12 6.51E-12 2.24E-11 7.81E-11 1.09E-11 1.90E-11
2.18E-11 2.56E-11 8.41E-11 3.27E-11 3.96E-11 2.93E-11 7.61E-11 3.82E-10
1.33E-09 2.43E-06 9.01E-05
-9.3082E-02 3.8095E-01 6.5724E-01 6.5724E-01 7.8085E-01 8.0037E-01
8.0037E-01 9.4313E-01 9.5278E-01 9.5278E-01 1.1581E+00 1.4172E+00
1.4385E+00 1.4385E+00 1.6848E+00 1.7576E+00 1.7576E+00 1.9655E+00
2.2663E+00 2.2663E+00 2.4160E+00 2.4266E+00 2.5035E+00 2.5035E+00
2.6683E+00 2.6683E+00 2.7804E+00 2.8824E+00 2.8824E+00 2.8924E+00
2.9334E+00 2.9334E+00 2.9840E+00 3.1634E+00 3.1635E+00
Non-SCF case, kpt 3 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
7.93E-12 8.82E-11 3.27E-12 5.35E-11 6.29E-12 2.35E-11 1.77E-11 9.36E-12
2.02E-11 7.96E-11 1.85E-11 7.63E-11 7.85E-11 2.53E-12 2.13E-11 2.12E-11
6.42E-11 6.75E-12 1.25E-11 8.11E-12 6.41E-12 2.86E-11 2.49E-11 5.21E-11
2.71E-11 2.70E-11 5.30E-11 1.68E-11 5.67E-11 6.23E-11 2.63E-11 8.27E-11
4.26E-11 6.04E-07 6.19E-05
8.5994E-02 9.2474E-02 6.7526E-01 6.7526E-01 6.7775E-01 6.7775E-01
8.0801E-01 8.1658E-01 1.1792E+00 1.1792E+00 1.3897E+00 1.3897E+00
1.4231E+00 1.6377E+00 1.8693E+00 1.8693E+00 1.8732E+00 2.0219E+00
2.0219E+00 2.0593E+00 2.1603E+00 2.1768E+00 2.3453E+00 2.3453E+00
2.5290E+00 2.6716E+00 2.6716E+00 2.7377E+00 2.7377E+00 2.7543E+00
2.7752E+00 2.8511E+00 2.8511E+00 3.1803E+00 3.2420E+00
Non-SCF case, kpt 4 ( 0.25000 0.25000 0.00000), residuals and eigenvalues=
1.60E-11 2.89E-11 3.75E-11 3.81E-11 1.19E-11 4.35E-11 3.19E-11 1.19E-11
2.96E-11 1.12E-11 1.83E-11 1.46E-11 1.83E-11 1.33E-11 5.68E-11 6.06E-12
5.71E-11 1.08E-11 2.03E-11 4.00E-11 2.86E-12 1.68E-11 2.21E-11 5.60E-11
1.22E-11 1.51E-11 3.04E-11 8.64E-11 5.91E-11 6.25E-11 1.35E-10 1.66E-07
5.16E-07 1.81E-05 1.17E-04
-7.2561E-02 5.3028E-01 5.3169E-01 5.3169E-01 5.5844E-01 6.5808E-01
1.0519E+00 1.0700E+00 1.0700E+00 1.2137E+00 1.2301E+00 1.2703E+00
1.2703E+00 1.4691E+00 1.7639E+00 1.7866E+00 1.7866E+00 1.8561E+00
2.0843E+00 2.2072E+00 2.3573E+00 2.4359E+00 2.4359E+00 2.5612E+00
2.5871E+00 2.5871E+00 2.7724E+00 2.8525E+00 2.9196E+00 2.9196E+00
2.9731E+00 3.1254E+00 3.1350E+00 3.1350E+00 3.2026E+00
Non-SCF case, kpt 5 ( 0.50000 0.25000 0.00000), residuals and eigenvalues=
9.20E-12 2.44E-11 2.67E-11 1.35E-11 1.77E-11 6.19E-12 6.00E-12 3.89E-11
1.79E-11 6.41E-11 1.12E-11 7.15E-11 1.39E-11 1.57E-11 4.35E-11 4.91E-11
4.26E-11 1.16E-11 3.20E-12 5.46E-11 2.52E-11 8.71E-12 4.63E-12 7.11E-12
2.44E-11 9.69E-12 5.12E-11 6.85E-11 4.24E-11 2.71E-11 4.57E-11 7.78E-11
8.51E-11 2.93E-07 2.34E-07
6.8783E-02 2.2646E-01 3.8869E-01 5.1405E-01 5.7493E-01 8.4870E-01
9.4613E-01 1.0531E+00 1.1591E+00 1.1988E+00 1.4304E+00 1.4620E+00
1.5459E+00 1.6363E+00 1.7021E+00 1.7620E+00 1.8730E+00 1.8819E+00
1.9989E+00 2.1102E+00 2.1507E+00 2.1869E+00 2.2565E+00 2.3774E+00
2.4099E+00 2.4507E+00 2.5490E+00 2.7193E+00 2.7871E+00 2.8384E+00
2.9202E+00 2.9298E+00 3.0010E+00 3.2116E+00 3.2309E+00
Non-SCF case, kpt 6 ( -0.25000 0.25000 0.00000), residuals and eigenvalues=
6.48E-11 8.46E-12 9.49E-12 1.56E-11 1.49E-11 3.82E-11 7.42E-11 3.11E-11
5.51E-11 4.84E-12 9.58E-12 8.73E-12 5.35E-11 2.08E-11 1.13E-11 3.53E-11
8.33E-11 4.97E-12 7.71E-11 9.14E-12 5.17E-11 7.69E-11 1.18E-11 8.12E-11
1.43E-11 9.77E-11 1.72E-11 6.58E-11 6.98E-11 6.89E-11 1.81E-11 1.96E-11
4.65E-11 1.26E-08 6.10E-08
8.7819E-03 3.0040E-01 3.5480E-01 6.0386E-01 6.7479E-01 8.8282E-01
9.0703E-01 9.4609E-01 1.0355E+00 1.1921E+00 1.2776E+00 1.3907E+00
1.5866E+00 1.6398E+00 1.7578E+00 1.7742E+00 1.9322E+00 1.9765E+00
1.9861E+00 2.1394E+00 2.1514E+00 2.2022E+00 2.3027E+00 2.3172E+00
2.4684E+00 2.5637E+00 2.6659E+00 2.7521E+00 2.8528E+00 2.8689E+00
2.8952E+00 2.9186E+00 2.9591E+00 3.0972E+00 3.1183E+00
Non-SCF case, kpt 7 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
7.23E-13 1.61E-11 6.83E-11 2.12E-12 2.37E-12 2.45E-11 1.09E-11 1.06E-11
1.16E-11 5.93E-12 2.60E-11 2.31E-11 6.35E-12 1.89E-11 1.46E-11 3.50E-11
4.45E-11 1.08E-11 3.05E-11 2.57E-12 3.52E-11 1.41E-11 3.98E-11 3.87E-11
5.44E-11 2.58E-11 2.73E-11 6.19E-11 8.62E-11 6.48E-11 2.21E-10 3.63E-09
1.47E-06 1.83E-07 3.63E-05
1.4736E-01 1.9465E-01 4.4830E-01 4.6042E-01 4.6042E-01 5.8579E-01
1.2046E+00 1.2616E+00 1.2616E+00 1.4504E+00 1.4909E+00 1.4909E+00
1.5019E+00 1.5407E+00 1.7390E+00 1.7390E+00 1.7647E+00 1.7875E+00
1.7875E+00 1.8126E+00 1.8875E+00 2.0436E+00 2.3219E+00 2.6130E+00
2.7346E+00 2.7346E+00 2.7408E+00 2.7716E+00 2.8144E+00 2.8144E+00
2.8204E+00 2.9158E+00 3.0220E+00 3.1311E+00 3.1318E+00
Non-SCF case, kpt 8 ( -0.25000 0.50000 0.25000), residuals and eigenvalues=
6.01E-12 1.54E-11 4.53E-11 4.49E-12 2.61E-11 6.67E-12 2.61E-11 2.45E-11
9.69E-11 1.35E-11 6.50E-11 1.21E-11 7.64E-11 1.52E-11 1.30E-11 7.12E-11
9.05E-12 9.72E-12 7.05E-11 6.88E-12 2.09E-11 1.34E-11 4.17E-11 3.44E-11
2.42E-11 3.64E-11 7.40E-11 6.56E-11 3.62E-11 4.04E-11 1.03E-09 6.37E-10
5.18E-08 3.05E-07 1.89E-04
2.2380E-01 2.2380E-01 2.6114E-01 2.9256E-01 8.3879E-01 8.3879E-01
8.5897E-01 9.3446E-01 1.2717E+00 1.4370E+00 1.5323E+00 1.5323E+00
1.5543E+00 1.5543E+00 1.5948E+00 1.6126E+00 1.9595E+00 1.9595E+00
2.1121E+00 2.1450E+00 2.1678E+00 2.1839E+00 2.2312E+00 2.2312E+00
2.2622E+00 2.3078E+00 2.3078E+00 2.5990E+00 2.7204E+00 2.8831E+00
2.8831E+00 2.9347E+00 3.2510E+00 3.2510E+00 3.4321E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8260000, 3.8260000, ]
- [ 3.8260000, 0.0000000, 3.8260000, ]
- [ 3.8260000, 3.8260000, 0.0000000, ]
lattice_lengths: [ 5.41078, 5.41078, 5.41078, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1201209E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.771E-11, diffor: 0.000E+00, }
etotal : -2.35822948E+00
entropy : 0.00000000E+00
fermie : 2.48618738E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.83058831
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.774E-12; max= 97.711E-12
0.0000 0.0000 0.0000 1 1.29040E-05 kpt; spin; max resid(k); each band:
8.08E-13 1.23E-11 7.40E-12 8.69E-11 5.31E-12 3.12E-12 5.34E-11 1.35E-11
3.89E-12 5.00E-12 2.02E-11 1.17E-11 1.64E-11 4.21E-11 1.89E-11 1.70E-11
8.06E-12 5.63E-11 5.83E-12 1.05E-11 1.61E-11 2.53E-11 4.05E-11 2.73E-11
3.36E-11 5.32E-11 7.84E-11 2.62E-11 6.88E-11 2.90E-11 6.70E-10 5.06E-09
1.71E-07 1.12E-06 1.29E-05
0.2500 0.0000 0.0000 1 9.01000E-05 kpt; spin; max resid(k); each band:
8.24E-12 3.29E-11 5.66E-12 1.68E-11 2.43E-11 4.42E-11 5.15E-11 4.88E-11
3.36E-12 1.26E-11 4.02E-11 8.12E-11 1.74E-11 9.36E-12 1.20E-11 1.60E-11
8.35E-11 3.68E-11 9.11E-12 6.51E-12 2.24E-11 7.81E-11 1.09E-11 1.90E-11
2.18E-11 2.56E-11 8.41E-11 3.27E-11 3.96E-11 2.93E-11 7.61E-11 3.82E-10
1.33E-09 2.43E-06 9.01E-05
0.5000 0.0000 0.0000 1 6.19376E-05 kpt; spin; max resid(k); each band:
7.93E-12 8.82E-11 3.27E-12 5.35E-11 6.29E-12 2.35E-11 1.77E-11 9.36E-12
2.02E-11 7.96E-11 1.85E-11 7.63E-11 7.85E-11 2.53E-12 2.13E-11 2.12E-11
6.42E-11 6.75E-12 1.25E-11 8.11E-12 6.41E-12 2.86E-11 2.49E-11 5.21E-11
2.71E-11 2.70E-11 5.30E-11 1.68E-11 5.67E-11 6.23E-11 2.63E-11 8.27E-11
4.26E-11 6.04E-07 6.19E-05
0.2500 0.2500 0.0000 1 1.17266E-04 kpt; spin; max resid(k); each band:
1.60E-11 2.89E-11 3.75E-11 3.81E-11 1.19E-11 4.35E-11 3.19E-11 1.19E-11
2.96E-11 1.12E-11 1.83E-11 1.46E-11 1.83E-11 1.33E-11 5.68E-11 6.06E-12
5.71E-11 1.08E-11 2.03E-11 4.00E-11 2.86E-12 1.68E-11 2.21E-11 5.60E-11
1.22E-11 1.51E-11 3.04E-11 8.64E-11 5.91E-11 6.25E-11 1.35E-10 1.66E-07
5.16E-07 1.81E-05 1.17E-04
0.5000 0.2500 0.0000 1 2.93071E-07 kpt; spin; max resid(k); each band:
9.20E-12 2.44E-11 2.67E-11 1.35E-11 1.77E-11 6.19E-12 6.00E-12 3.89E-11
1.79E-11 6.41E-11 1.12E-11 7.15E-11 1.39E-11 1.57E-11 4.35E-11 4.91E-11
4.26E-11 1.16E-11 3.20E-12 5.46E-11 2.52E-11 8.71E-12 4.63E-12 7.11E-12
2.44E-11 9.69E-12 5.12E-11 6.85E-11 4.24E-11 2.71E-11 4.57E-11 7.78E-11
8.51E-11 2.93E-07 2.34E-07
-0.2500 0.2500 0.0000 1 6.09771E-08 kpt; spin; max resid(k); each band:
6.48E-11 8.46E-12 9.49E-12 1.56E-11 1.49E-11 3.82E-11 7.42E-11 3.11E-11
5.51E-11 4.84E-12 9.58E-12 8.73E-12 5.35E-11 2.08E-11 1.13E-11 3.53E-11
8.33E-11 4.97E-12 7.71E-11 9.14E-12 5.17E-11 7.69E-11 1.18E-11 8.12E-11
1.43E-11 9.77E-11 1.72E-11 6.58E-11 6.98E-11 6.89E-11 1.81E-11 1.96E-11
4.65E-11 1.26E-08 6.10E-08
0.5000 0.5000 0.0000 1 3.62654E-05 kpt; spin; max resid(k); each band:
7.23E-13 1.61E-11 6.83E-11 2.12E-12 2.37E-12 2.45E-11 1.09E-11 1.06E-11
1.16E-11 5.93E-12 2.60E-11 2.31E-11 6.35E-12 1.89E-11 1.46E-11 3.50E-11
4.45E-11 1.08E-11 3.05E-11 2.57E-12 3.52E-11 1.41E-11 3.98E-11 3.87E-11
5.44E-11 2.58E-11 2.73E-11 6.19E-11 8.62E-11 6.48E-11 2.21E-10 3.63E-09
1.47E-06 1.83E-07 3.63E-05
-0.2500 0.5000 0.2500 1 1.89058E-04 kpt; spin; max resid(k); each band:
6.01E-12 1.54E-11 4.53E-11 4.49E-12 2.61E-11 6.67E-12 2.61E-11 2.45E-11
9.69E-11 1.35E-11 6.50E-11 1.21E-11 7.64E-11 1.52E-11 1.30E-11 7.12E-11
9.05E-12 9.72E-12 7.05E-11 6.88E-12 2.09E-11 1.34E-11 4.17E-11 3.44E-11
2.42E-11 3.64E-11 7.40E-11 6.56E-11 3.62E-11 4.04E-11 1.03E-09 6.37E-10
5.18E-08 3.05E-07 1.89E-04
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 7.652000000000 7.652000000000 7.652000000000 bohr
= 4.049264000131 4.049264000131 4.049264000131 angstroms
prteigrs : about to open file tgw2_1o_DS2_EIG
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 35, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-4.22031 19.66151 19.66151 19.66151 21.09462 21.09462 21.09462 23.32009
26.58125 26.58125 29.08560 31.54425 31.54425 31.54425 40.28768 59.10018
59.10018 59.10018 62.30493 62.30493 64.52904 64.52904 64.52904 70.74450
70.74450 70.74450 78.62736 83.06646 83.06646 87.08581 87.08581 87.08581
90.48308 90.48313 90.48639
kpt# 2, nband= 35, wtk= 0.12500, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-2.53290 10.36611 17.88441 17.88441 21.24801 21.77929 21.77929 25.66398
25.92648 25.92648 31.51326 38.56306 39.14320 39.14320 45.84614 47.82687
47.82687 53.48418 61.66899 61.66899 65.74373 66.03174 68.12395 68.12395
72.60808 72.60808 75.65835 78.43439 78.43439 78.70550 79.82097 79.82097
81.19879 86.08167 86.08383
kpt# 3, nband= 35, wtk= 0.06250, kpt= 0.5000 0.0000 0.0000 (reduced coord)
2.34002 2.51634 18.37472 18.37472 18.44252 18.44252 21.98700 22.22018
32.08901 32.08901 37.81664 37.81664 38.72359 44.56481 50.86498 50.86498
50.97209 55.01757 55.01757 56.03744 58.78496 59.23297 63.81911 63.81911
68.81662 72.69702 72.69702 74.49593 74.49593 74.94824 75.51728 77.58314
77.58314 86.53998 88.21936
kpt# 4, nband= 35, wtk= 0.09375, kpt= 0.2500 0.2500 0.0000 (reduced coord)
-1.97448 14.42968 14.46809 14.46809 15.19585 17.90722 28.62250 29.11487
29.11487 33.02567 33.47167 34.56685 34.56685 39.97518 47.99702 48.61545
48.61545 50.50632 56.71711 60.06145 64.14432 66.28549 66.28549 69.69512
70.39899 70.39899 75.44031 77.62136 79.44556 79.44556 80.90121 85.04712
85.30796 85.30882 87.14595
kpt# 5, nband= 35, wtk= 0.37500, kpt= 0.5000 0.2500 0.0000 (reduced coord)
1.87168 6.16242 10.57676 13.98803 15.64473 23.09441 25.74554 28.65713
31.53995 32.62220 38.92326 39.78354 42.06652 44.52585 46.31700 47.94521
50.96722 51.20785 54.39268 57.42170 58.52314 59.50794 61.40171 64.69288
65.57799 66.68779 69.36198 73.99502 75.83974 77.23742 79.46376 79.72380
81.66128 87.39227 87.91656
kpt# 6, nband= 35, wtk= 0.18750, kpt= -0.2500 0.2500 0.0000 (reduced coord)
0.23897 8.17436 9.65470 16.43175 18.36202 24.02278 24.68154 25.74437
28.17821 32.43889 34.76545 37.84298 43.17278 44.62090 47.83157 48.27753
52.57879 53.78263 54.04498 58.21481 58.54208 59.92546 62.65956 63.05365
67.16784 69.76088 72.54382 74.88780 77.62869 78.06568 78.78182 79.42008
80.52019 84.27921 84.85336
kpt# 7, nband= 35, wtk= 0.04688, kpt= 0.5000 0.5000 0.0000 (reduced coord)
4.00979 5.29663 12.19892 12.52873 12.52873 15.94022 32.77926 34.33025
34.33025 39.46603 40.56911 40.56911 40.86803 41.92508 47.32097 47.32097
48.02080 48.64089 48.64089 49.32438 51.36094 55.61010 63.18242 71.10213
74.41110 74.41110 74.58043 75.42039 76.58299 76.58299 76.74757 79.34417
82.23187 85.20221 85.21953
kpt# 8, nband= 35, wtk= 0.09375, kpt= -0.2500 0.5000 0.2500 (reduced coord)
6.08986 6.08986 7.10593 7.96091 22.82457 22.82457 23.37377 25.42790
34.60513 39.10257 41.69497 41.69497 42.29499 42.29499 43.39681 43.88015
53.32175 53.32175 57.47273 58.36784 58.98874 59.42585 60.71364 60.71364
61.55700 62.79778 62.79778 70.72116 74.02605 78.45188 78.45188 79.85644
88.46489 88.46490 93.39332
Total charge density [el/Bohr^3]
) Maximum= 3.1318E-02 at reduced coord. 0.7333 0.9333 0.9333
)Next maximum= 3.1318E-02 at reduced coord. 0.4000 0.9333 0.9333
) Minimum= 1.3199E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 3.6462E-03 at reduced coord. 0.0667 0.0000 0.0000
Integrated= 3.0000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6520000000E+00 7.6520000000E+00 7.6520000000E+00 Bohr
amu 2.69815390E+01
ecut 8.00000000E+00 Hartree
enunit 1
etotal1 -2.3582294835E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
iscf1 7
iscf2 -2
istwfk 1 0 1 0 0 0 1 0
ixc 11
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.16431244E+01
P mkmem 8
natom 1
nband1 6
nband2 35
nbdbuf1 0
nbdbuf2 5
ndtset 2
ngfft 15 15 15
nkpt 8
nstep 50
nsym 48
ntypat 1
occ 1.999377 0.000153 0.000153 0.000153 0.000053 0.000053
1.997849 0.132401 0.000565 0.000565 0.000048 0.000032
1.925525 1.915655 0.000394 0.000394 0.000375 0.000375
1.996760 0.007128 0.006931 0.006931 0.004065 0.000555
1.946635 1.217985 0.114497 0.009849 0.002925 0.000012
1.983622 0.523972 0.213630 0.001641 0.000397 0.000006
1.766841 1.492770 0.036197 0.028516 0.028516 0.002354
1.243230 1.243230 0.875456 0.586858 0.000015 0.000015
occopt 3
prtvol 5
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
strten1 -2.9046260116E-04 -2.9046260116E-04 -2.9046260116E-04
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
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe1 1.00000000E-08 Hartree
toldfe2 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tsmear 5.00000000E-02 Hartree
typat 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] 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
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 0.9 wall= 1.1
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.9 wall= 1.1
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