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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_tbase3_5/tbase3_5.abi
- output file -> tbase3_5.abo
- root for input files -> tbase3_5i
- root for output files -> tbase3_5o
DATASET 1 : space group Fd -3 m (#227); 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 = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 10
mpw = 534 nfft = 13824 nkpt = 10
================================================================================
P This job should need less than 5.564 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.409 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); 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 = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 39
mpw = 537 nfft = 13824 nkpt = 39
================================================================================
P This job should need less than 6.246 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.559 Mbytes ; DEN or POT disk file : 0.107 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 1.0195000000E+01 1.0195000000E+01 1.0195000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 1.20000000E+01 Hartree
enunit1 0
enunit2 1
- fftalg 512
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk2 3 0 0 0 0 0 0 0 0 0
2 0 0 0 0 0 0 0 0 0
0 0 8 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0
ixc -1012
jdtset 1 2
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
4.50000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
3.50000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
1.50000000E-01 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 4.16666667E-02 4.16666667E-02
0.00000000E+00 8.33333333E-02 8.33333333E-02
0.00000000E+00 1.25000000E-01 1.25000000E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
0.00000000E+00 2.08333333E-01 2.08333333E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
0.00000000E+00 2.91666667E-01 2.91666667E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
0.00000000E+00 3.75000000E-01 3.75000000E-01
0.00000000E+00 4.16666667E-01 4.16666667E-01
0.00000000E+00 4.58333333E-01 4.58333333E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
6.25000000E-02 5.31250000E-01 5.31250000E-01
1.25000000E-01 5.62500000E-01 5.62500000E-01
1.87500000E-01 5.93750000E-01 5.93750000E-01
2.50000000E-01 6.25000000E-01 6.25000000E-01
3.12500000E-01 6.56250000E-01 6.56250000E-01
3.75000000E-01 6.87500000E-01 6.87500000E-01
4.37500000E-01 7.18750000E-01 7.18750000E-01
5.00000000E-01 7.50000000E-01 7.50000000E-01
5.62500000E-01 7.81250000E-01 7.81250000E-01
6.25000000E-01 8.12500000E-01 8.12500000E-01
6.87500000E-01 8.43750000E-01 8.43750000E-01
7.50000000E-01 8.75000000E-01 8.75000000E-01
8.12500000E-01 9.06250000E-01 9.06250000E-01
8.75000000E-01 9.37500000E-01 9.37500000E-01
9.37500000E-01 9.68750000E-01 9.68750000E-01
1.00000000E+00 1.00000000E+00 1.00000000E+00
kptopt1 1
kptopt2 -3
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen1 4.07800000E+01
kptrlen2 3.00000000E+01
P mkmem1 10
P mkmem2 39
natom 2
nband1 5
nband2 8
nbdbuf1 0
nbdbuf2 2
ndtset 2
ndivsm1 0
ndivsm2 10
ngfft 24 24 24
nkpt1 10
nkpt2 39
nstep 20
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
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
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
typat 1 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3487404104E+00 1.3487404104E+00 1.3487404104E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5487500000E+00 2.5487500000E+00 2.5487500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
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: 2, nkpt: 10, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 534, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0975000 5.0975000 G(1)= -0.0980873 0.0980873 0.0980873
R(2)= 5.0975000 0.0000000 5.0975000 G(2)= 0.0980873 -0.0980873 0.0980873
R(3)= 5.0975000 5.0975000 0.0000000 G(3)= 0.0980873 0.0980873 -0.0980873
Unit cell volume ucvol= 2.6491204E+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= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.13493
--- 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/Si.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/Si.psp8
- Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
- 14.00000 4.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 6.67004110
--- l ekb(1:nproj) -->
0 5.565958 0.856966
1 2.726111 0.629828
2 -2.124804 -0.444604
pspatm: atomic psp has been read and splines computed
1.06720658E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 526.125 526.114
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5206684637965 -8.521E+00 9.016E-03 6.112E+00
ETOT 2 -8.5249939685661 -4.326E-03 6.217E-04 1.007E-01
ETOT 3 -8.5250263926622 -3.242E-05 9.207E-05 1.911E-03
ETOT 4 -8.5250267694500 -3.768E-07 2.127E-05 6.895E-06
ETOT 5 -8.5250267706767 -1.227E-09 3.870E-06 7.907E-09
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.227E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.48086355E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.48086355E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.48086355E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0975000, 5.0975000, ]
- [ 5.0975000, 0.0000000, 5.0975000, ]
- [ 5.0975000, 5.0975000, 0.0000000, ]
lattice_lengths: [ 7.20895, 7.20895, 7.20895, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6491204E+02
convergence: {deltae: -1.227E-09, res2: 7.907E-09, residm: 3.870E-06, diffor: null, }
etotal : -8.52502677E+00
entropy : 0.00000000E+00
fermie : 1.68317966E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.48086355E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.48086355E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.48086355E-06, ]
pressure_GPa: -1.3183E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 1.80304533
2 2.00000 1.80304533
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.470E-08; max= 38.696E-07
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.34874041039376 1.34874041039376 1.34874041039376
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
2 -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= 10.195000000000 10.195000000000 10.195000000000 bohr
= 5.394961641575 5.394961641575 5.394961641575 angstroms
prteigrs : about to open file tbase3_5o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16832 Average Vxc (hartree)= -0.34977
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.23777 0.05938 0.12970 0.13257 0.25614
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.10298448398282E+00
hartree : 5.39338809716161E-01
xc : -3.11027781766987E+00
Ewald energy : -8.45402341405290E+00
psp_core : 4.02853177352707E-01
local_psp : -2.32442783591547E+00
non_local_psp : 1.31852582590986E+00
total_energy : -8.52502677067669E+00
total_energy_eV : -2.31977775873660E+02
band_energy : -7.50523745550897E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.48086355E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.48086355E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.48086355E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3183E-01 GPa]
- sigma(1 1)= 1.31831535E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.31831535E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.31831535E-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: 2, nkpt: 39, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 537, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0975000 5.0975000 G(1)= -0.0980873 0.0980873 0.0980873
R(2)= 5.0975000 0.0000000 5.0975000 G(2)= 0.0980873 -0.0980873 0.0980873
R(3)= 5.0975000 5.0975000 0.0000000 G(3)= 0.0980873 0.0980873 -0.0980873
Unit cell volume ucvol= 2.6491204E+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= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.13493
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tbase3_5o_DS2_EIG
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
4.01E-13 9.02E-13 3.65E-13 3.33E-13 1.71E-13 9.31E-13 2.57E-12 7.54E-09
-1.7784E-01 -8.1253E-02 1.3455E-01 1.3455E-01 2.3406E-01 3.0068E-01
3.0068E-01 4.5718E-01
Non-SCF case, kpt 2 ( 0.45000 0.00000 0.00000), residuals and eigenvalues=
4.50E-13 6.89E-13 5.27E-13 3.31E-13 3.49E-13 6.40E-13 3.10E-13 4.49E-10
-1.8297E-01 -7.3820E-02 1.3522E-01 1.3522E-01 2.3489E-01 3.0156E-01
3.0156E-01 4.5843E-01
Non-SCF case, kpt 3 ( 0.40000 0.00000 0.00000), residuals and eigenvalues=
8.10E-13 5.02E-13 5.44E-13 9.63E-13 5.04E-13 4.65E-13 1.87E-13 4.08E-07
-1.9501E-01 -5.4901E-02 1.3720E-01 1.3720E-01 2.3717E-01 3.0371E-01
3.0371E-01 4.6174E-01
Non-SCF case, kpt 4 ( 0.35000 0.00000 0.00000), residuals and eigenvalues=
3.69E-13 5.03E-13 4.23E-13 3.52E-13 2.29E-13 6.97E-13 2.27E-13 2.00E-05
-2.0922E-01 -2.9300E-02 1.4049E-01 1.4049E-01 2.4093E-01 3.0648E-01
3.0648E-01 4.6491E-01
Non-SCF case, kpt 5 ( 0.30000 0.00000 0.00000), residuals and eigenvalues=
7.69E-13 2.68E-13 6.95E-13 6.17E-13 8.90E-13 1.86E-13 1.27E-12 6.53E-06
-2.2311E-01 3.6159E-04 1.4505E-01 1.4505E-01 2.4608E-01 3.0846E-01
3.0846E-01 4.5878E-01
Non-SCF case, kpt 6 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
4.54E-13 3.30E-13 4.24E-13 4.14E-13 3.80E-13 4.40E-13 3.96E-13 1.41E-05
-2.3558E-01 3.2759E-02 1.5079E-01 1.5079E-01 2.5243E-01 3.0768E-01
3.0768E-01 4.3321E-01
Non-SCF case, kpt 7 ( 0.20000 0.00000 0.00000), residuals and eigenvalues=
3.35E-13 1.47E-13 3.79E-13 2.08E-13 8.90E-13 6.00E-13 6.05E-13 3.30E-07
-2.4614E-01 6.7010E-02 1.5749E-01 1.5749E-01 2.5963E-01 3.0254E-01
3.0254E-01 4.0186E-01
Non-SCF case, kpt 8 ( 0.15000 0.00000 0.00000), residuals and eigenvalues=
1.15E-13 6.00E-13 5.96E-13 1.89E-13 1.68E-13 5.06E-13 4.55E-12 6.99E-08
-2.5453E-01 1.0212E-01 1.6472E-01 1.6472E-01 2.6698E-01 2.9367E-01
2.9367E-01 3.6920E-01
Non-SCF case, kpt 9 ( 0.10000 0.00000 0.00000), residuals and eigenvalues=
1.38E-13 3.76E-13 7.39E-13 1.81E-13 2.63E-13 1.65E-13 2.27E-13 2.38E-10
-2.6059E-01 1.3644E-01 1.7170E-01 1.7170E-01 2.7307E-01 2.8369E-01
2.8369E-01 3.3763E-01
Non-SCF case, kpt 10 ( 0.05000 0.00000 0.00000), residuals and eigenvalues=
2.72E-13 4.66E-13 8.88E-13 2.49E-13 4.86E-13 2.63E-13 2.20E-12 1.82E-10
-2.6425E-01 1.6581E-01 1.7708E-01 1.7708E-01 2.7494E-01 2.7578E-01
2.7578E-01 3.1270E-01
Non-SCF case, kpt 11 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
5.04E-13 2.48E-13 2.87E-13 6.80E-13 2.80E-13 1.81E-13 2.45E-13 4.90E-12
-2.6548E-01 1.7916E-01 1.7916E-01 1.7916E-01 2.7274E-01 2.7274E-01
2.7274E-01 3.0388E-01
Non-SCF case, kpt 12 ( 0.00000 0.04167 0.04167), residuals and eigenvalues=
7.10E-13 2.00E-13 9.83E-13 6.04E-13 6.23E-13 2.45E-13 9.73E-13 2.19E-12
-2.6434E-01 1.7183E-01 1.7442E-01 1.7442E-01 2.6982E-01 2.7886E-01
2.7886E-01 3.1098E-01
Non-SCF case, kpt 13 ( 0.00000 0.08333 0.08333), residuals and eigenvalues=
7.58E-13 9.71E-13 7.27E-13 3.76E-13 7.05E-13 6.40E-13 7.90E-12 1.25E-10
-2.6094E-01 1.5362E-01 1.6293E-01 1.6293E-01 2.6199E-01 2.9448E-01
2.9448E-01 3.2734E-01
Non-SCF case, kpt 14 ( 0.00000 0.12500 0.12500), residuals and eigenvalues=
7.83E-13 1.47E-13 4.62E-13 2.45E-13 3.85E-13 6.96E-13 1.13E-11 1.62E-10
-2.5528E-01 1.3002E-01 1.4879E-01 1.4879E-01 2.5123E-01 3.1542E-01
3.1542E-01 3.4130E-01
Non-SCF case, kpt 15 ( 0.00000 0.16667 0.16667), residuals and eigenvalues=
9.81E-13 2.37E-13 5.11E-13 8.85E-13 4.90E-13 2.82E-13 9.77E-13 4.96E-13
-2.4740E-01 1.0401E-01 1.3434E-01 1.3434E-01 2.3939E-01 3.3633E-01
3.3928E-01 3.3928E-01
Non-SCF case, kpt 16 ( 0.00000 0.20833 0.20833), residuals and eigenvalues=
5.57E-13 6.08E-13 6.09E-13 2.66E-13 9.22E-13 4.13E-13 4.34E-11 4.32E-10
-2.3731E-01 7.6913E-02 1.2067E-01 1.2067E-01 2.2781E-01 3.1546E-01
3.6486E-01 3.6486E-01
Non-SCF case, kpt 17 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
6.64E-14 6.43E-13 7.70E-13 3.09E-13 1.70E-13 6.91E-13 3.22E-09 1.26E-08
-2.2507E-01 4.9306E-02 1.0831E-01 1.0831E-01 2.1737E-01 2.9131E-01
3.9160E-01 3.9160E-01
Non-SCF case, kpt 18 ( 0.00000 0.29167 0.29167), residuals and eigenvalues=
8.78E-13 9.67E-13 7.34E-13 4.78E-13 8.17E-13 2.83E-13 5.26E-09 5.38E-09
-2.1072E-01 2.1534E-02 9.7577E-02 9.7577E-02 2.0860E-01 2.6846E-01
4.1915E-01 4.1915E-01
Non-SCF case, kpt 19 ( 0.00000 0.33333 0.33333), residuals and eigenvalues=
5.14E-13 7.41E-13 9.97E-13 5.97E-13 8.56E-13 3.78E-13 8.70E-09 1.14E-08
-1.9435E-01 -6.1405E-03 8.8630E-02 8.8630E-02 2.0189E-01 2.4834E-01
4.4731E-01 4.4731E-01
Non-SCF case, kpt 20 ( 0.00000 0.37500 0.37500), residuals and eigenvalues=
1.62E-13 4.84E-13 7.18E-13 7.65E-13 4.74E-13 9.95E-13 1.92E-09 3.54E-08
-1.7605E-01 -3.3472E-02 8.1579E-02 8.1579E-02 1.9754E-01 2.3142E-01
4.7596E-01 4.7596E-01
Non-SCF case, kpt 21 ( 0.00000 0.41667 0.41667), residuals and eigenvalues=
4.71E-13 3.84E-13 3.70E-13 5.09E-13 2.90E-13 1.99E-13 2.39E-09 6.24E-08
-1.5591E-01 -6.0175E-02 7.6504E-02 7.6504E-02 1.9577E-01 2.1789E-01
5.0499E-01 5.0499E-01
Non-SCF case, kpt 22 ( 0.00000 0.45833 0.45833), residuals and eigenvalues=
5.29E-13 3.13E-13 6.55E-13 6.27E-13 3.27E-13 9.87E-13 7.35E-07 3.62E-05
-1.3408E-01 -8.6004E-02 7.3440E-02 7.3440E-02 1.9675E-01 2.0767E-01
5.3345E-01 5.3346E-01
Non-SCF case, kpt 23 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
2.21E-13 2.99E-13 3.68E-13 9.76E-13 2.39E-13 5.28E-13 3.27E-06 2.55E-05
-1.1071E-01 -1.1071E-01 7.2416E-02 7.2416E-02 2.0066E-01 2.0066E-01
5.5209E-01 5.5212E-01
Non-SCF case, kpt 24 ( 0.06250 0.53125 0.53125), residuals and eigenvalues=
3.10E-13 8.87E-13 9.74E-13 5.30E-13 4.53E-13 1.98E-13 2.02E-05 4.19E-05
-1.1122E-01 -1.0933E-01 6.4058E-02 7.3443E-02 2.0186E-01 2.1320E-01
5.3971E-01 5.4504E-01
Non-SCF case, kpt 25 ( 0.12500 0.56250 0.56250), residuals and eigenvalues=
1.65E-13 2.50E-13 9.48E-13 3.06E-13 5.81E-13 8.81E-13 1.50E-04 6.47E-05
-1.1312E-01 -1.0522E-01 4.6246E-02 7.6502E-02 2.0544E-01 2.4389E-01
5.1386E-01 5.3626E-01
Non-SCF case, kpt 26 ( 0.18750 0.59375 0.59375), residuals and eigenvalues=
4.15E-13 3.38E-13 1.59E-13 6.61E-13 2.20E-13 1.98E-13 1.49E-06 1.60E-05
-1.1750E-01 -9.8386E-02 2.8716E-02 8.1535E-02 2.1131E-01 2.8393E-01
4.8415E-01 5.0497E-01
Non-SCF case, kpt 27 ( 0.25000 0.62500 0.62500), residuals and eigenvalues=
2.17E-13 2.16E-13 5.16E-13 1.51E-13 3.09E-13 8.88E-13 5.48E-07 1.12E-05
-1.2570E-01 -8.8834E-02 1.6726E-02 8.8415E-02 2.1936E-01 3.2899E-01
4.5488E-01 4.7431E-01
Non-SCF case, kpt 28 ( 0.31250 0.65625 0.65625), residuals and eigenvalues=
9.32E-13 2.73E-13 1.48E-13 5.18E-13 3.76E-13 8.11E-13 5.55E-09 8.69E-05
-1.3817E-01 -7.6590E-02 1.2343E-02 9.6976E-02 2.2941E-01 3.7608E-01
4.2698E-01 4.4719E-01
Non-SCF case, kpt 29 ( 0.37500 0.68750 0.68750), residuals and eigenvalues=
2.63E-13 5.79E-13 1.83E-13 1.71E-13 4.28E-13 2.25E-13 4.45E-13 6.10E-06
-1.5397E-01 -6.1685E-02 1.5290E-02 1.0696E-01 2.4114E-01 4.0095E-01
4.0522E-01 4.3869E-01
Non-SCF case, kpt 30 ( 0.43750 0.71875 0.71875), residuals and eigenvalues=
4.50E-13 8.80E-13 2.08E-13 2.37E-13 9.33E-13 3.17E-13 3.99E-11 1.07E-06
-1.7141E-01 -4.4164E-02 2.4179E-02 1.1799E-01 2.5398E-01 3.7705E-01
3.8787E-01 4.1993E-01
Non-SCF case, kpt 31 ( 0.50000 0.75000 0.75000), residuals and eigenvalues=
7.53E-13 1.48E-13 5.53E-13 8.57E-13 5.10E-13 2.12E-13 1.45E-12 7.45E-07
-1.8900E-01 -2.4082E-02 3.7610E-02 1.2958E-01 2.6706E-01 3.5546E-01
3.6672E-01 4.0440E-01
Non-SCF case, kpt 32 ( 0.56250 0.78125 0.78125), residuals and eigenvalues=
5.40E-13 3.01E-13 9.11E-13 6.32E-13 1.47E-13 1.20E-13 4.34E-13 3.77E-09
-2.0571E-01 -1.5221E-03 5.4500E-02 1.4111E-01 2.7885E-01 3.3625E-01
3.4714E-01 3.9323E-01
Non-SCF case, kpt 33 ( 0.62500 0.81250 0.81250), residuals and eigenvalues=
7.67E-14 1.61E-13 3.03E-13 5.91E-13 2.07E-13 8.49E-13 1.44E-12 1.20E-06
-2.2091E-01 2.3406E-02 7.4008E-02 1.5184E-01 2.8745E-01 3.1949E-01
3.2973E-01 3.8748E-01
Non-SCF case, kpt 34 ( 0.68750 0.84375 0.84375), residuals and eigenvalues=
8.76E-13 1.62E-13 2.45E-13 5.98E-13 6.54E-13 1.85E-13 3.75E-13 1.42E-07
-2.3419E-01 5.0538E-02 9.5346E-02 1.6109E-01 2.9135E-01 3.0525E-01
3.1455E-01 3.8627E-01
Non-SCF case, kpt 35 ( 0.75000 0.87500 0.87500), residuals and eigenvalues=
6.77E-13 9.01E-13 1.82E-13 4.65E-13 3.10E-13 2.28E-13 3.74E-13 1.81E-06
-2.4529E-01 7.9559E-02 1.1761E-01 1.6836E-01 2.9098E-01 2.9357E-01
3.0148E-01 3.8303E-01
Non-SCF case, kpt 36 ( 0.81250 0.90625 0.90625), residuals and eigenvalues=
2.77E-13 9.62E-13 6.48E-13 2.17E-13 6.49E-13 8.32E-13 2.67E-13 1.67E-09
-2.5406E-01 1.0991E-01 1.3953E-01 1.7355E-01 2.8447E-01 2.8816E-01
2.9053E-01 3.6617E-01
Non-SCF case, kpt 37 ( 0.87500 0.93750 0.93750), residuals and eigenvalues=
3.26E-13 2.94E-13 4.16E-13 5.48E-13 2.18E-13 2.06E-13 1.59E-13 7.12E-11
-2.6038E-01 1.4026E-01 1.5921E-01 1.7684E-01 2.7795E-01 2.8159E-01
2.8402E-01 3.3779E-01
Non-SCF case, kpt 38 ( 0.93750 0.96875 0.96875), residuals and eigenvalues=
8.30E-13 3.01E-13 9.15E-13 6.51E-13 1.54E-13 2.24E-13 2.27E-13 1.53E-12
-2.6420E-01 1.6685E-01 1.7367E-01 1.7861E-01 2.7404E-01 2.7520E-01
2.7794E-01 3.1284E-01
Non-SCF case, kpt 39 ( 1.00000 1.00000 1.00000), residuals and eigenvalues=
2.34E-13 6.95E-13 8.11E-13 4.64E-13 8.11E-13 8.97E-13 5.02E-13 1.30E-12
-2.6548E-01 1.7916E-01 1.7916E-01 1.7916E-01 2.7274E-01 2.7274E-01
2.7274E-01 3.0388E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0975000, 5.0975000, ]
- [ 5.0975000, 0.0000000, 5.0975000, ]
- [ 5.0975000, 5.0975000, 0.0000000, ]
lattice_lengths: [ 7.20895, 7.20895, 7.20895, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6491204E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.972E-13, diffor: 0.000E+00, }
etotal : -8.52502677E+00
entropy : 0.00000000E+00
fermie : 1.68317966E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
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 1.80304533
2 2.00000 1.80304533
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.784E-14; max= 99.724E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.34874041039376 1.34874041039376 1.34874041039376
length scales= 10.195000000000 10.195000000000 10.195000000000 bohr
= 5.394961641575 5.394961641575 5.394961641575 angstroms
prteigrs : about to open file tbase3_5o_DS2_EIG
Eigenvalues ( eV ) for nkpt= 39 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-4.83930 -2.21100 3.66138 3.66138 6.36920 8.18203 8.18203 12.44046
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.4500 0.0000 0.0000 (reduced coord)
-4.97880 -2.00874 3.67946 3.67946 6.39165 8.20580 8.20580 12.47444
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.4000 0.0000 0.0000 (reduced coord)
-5.30638 -1.49394 3.73328 3.73328 6.45364 8.26444 8.26444 12.56455
kpt# 4, nband= 8, wtk= 1.00000, kpt= 0.3500 0.0000 0.0000 (reduced coord)
-5.69306 -0.79729 3.82286 3.82286 6.55602 8.33970 8.33970 12.65080
kpt# 5, nband= 8, wtk= 1.00000, kpt= 0.3000 0.0000 0.0000 (reduced coord)
-6.07101 0.00984 3.94711 3.94711 6.69614 8.39361 8.39361 12.48410
kpt# 6, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-6.41054 0.89143 4.10321 4.10321 6.86895 8.37237 8.37237 11.78828
kpt# 7, nband= 8, wtk= 1.00000, kpt= 0.2000 0.0000 0.0000 (reduced coord)
-6.69788 1.82344 4.28548 4.28548 7.06491 8.23258 8.23258 10.93512
kpt# 8, nband= 8, wtk= 1.00000, kpt= 0.1500 0.0000 0.0000 (reduced coord)
-6.92598 2.77892 4.48236 4.48236 7.26490 7.99129 7.99129 10.04632
kpt# 9, nband= 8, wtk= 1.00000, kpt= 0.1000 0.0000 0.0000 (reduced coord)
-7.09093 3.71274 4.67229 4.67229 7.43063 7.71954 7.71954 9.18725
kpt# 10, nband= 8, wtk= 1.00000, kpt= 0.0500 0.0000 0.0000 (reduced coord)
-7.19061 4.51182 4.81853 4.81853 7.48160 7.50436 7.50436 8.50904
kpt# 11, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-7.22396 4.87519 4.87519 4.87519 7.42159 7.42159 7.42159 8.26902
kpt# 12, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0417 0.0417 (reduced coord)
-7.19308 4.67585 4.74609 4.74609 7.34223 7.58825 7.58825 8.46229
kpt# 13, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0833 0.0833 (reduced coord)
-7.10051 4.18015 4.43342 4.43342 7.12917 8.01307 8.01307 8.90745
kpt# 14, nband= 8, wtk= 1.00000, kpt= 0.0000 0.1250 0.1250 (reduced coord)
-6.94661 3.53792 4.04873 4.04873 6.83625 8.58300 8.58300 9.28724
kpt# 15, nband= 8, wtk= 1.00000, kpt= 0.0000 0.1667 0.1667 (reduced coord)
-6.73199 2.83036 3.65544 3.65544 6.51421 9.15197 9.23230 9.23230
kpt# 16, nband= 8, wtk= 1.00000, kpt= 0.0000 0.2083 0.2083 (reduced coord)
-6.45751 2.09291 3.28360 3.28360 6.19915 8.58417 9.92841 9.92841
kpt# 17, nband= 8, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
-6.12439 1.34169 2.94731 2.94731 5.91487 7.92704 10.65584 10.65584
kpt# 18, nband= 8, wtk= 1.00000, kpt= 0.0000 0.2917 0.2917 (reduced coord)
-5.73410 0.58598 2.65520 2.65520 5.67643 7.30519 11.40564 11.40564
kpt# 19, nband= 8, wtk= 1.00000, kpt= 0.0000 0.3333 0.3333 (reduced coord)
-5.28863 -0.16709 2.41174 2.41174 5.49364 6.75754 12.17180 12.17180
kpt# 20, nband= 8, wtk= 1.00000, kpt= 0.0000 0.3750 0.3750 (reduced coord)
-4.79052 -0.91082 2.21989 2.21989 5.37525 6.29729 12.95157 12.95157
kpt# 21, nband= 8, wtk= 1.00000, kpt= 0.0000 0.4167 0.4167 (reduced coord)
-4.24249 -1.63744 2.08179 2.08179 5.32727 5.92916 13.74154 13.74154
kpt# 22, nband= 8, wtk= 1.00000, kpt= 0.0000 0.4583 0.4583 (reduced coord)
-3.64843 -2.34029 1.99839 1.99839 5.35381 5.65091 14.51579 14.51617
kpt# 23, nband= 8, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-3.01262 -3.01262 1.97054 1.97054 5.46033 5.46033 15.02324 15.02382
kpt# 24, nband= 8, wtk= 1.00000, kpt= 0.0625 0.5313 0.5313 (reduced coord)
-3.02634 -2.97513 1.74311 1.99849 5.49297 5.80134 14.68615 14.83120
kpt# 25, nband= 8, wtk= 1.00000, kpt= 0.1250 0.5625 0.5625 (reduced coord)
-3.07814 -2.86329 1.25841 2.08174 5.59028 6.63647 13.98283 14.59249
kpt# 26, nband= 8, wtk= 1.00000, kpt= 0.1875 0.5938 0.5938 (reduced coord)
-3.19738 -2.67723 0.78139 2.21869 5.75005 7.72614 13.17432 13.74100
kpt# 27, nband= 8, wtk= 1.00000, kpt= 0.2500 0.6250 0.6250 (reduced coord)
-3.42039 -2.41729 0.45514 2.40589 5.96913 8.95232 12.37786 12.90659
kpt# 28, nband= 8, wtk= 1.00000, kpt= 0.3125 0.6563 0.6563 (reduced coord)
-3.75982 -2.08412 0.33587 2.63885 6.24266 10.23360 11.61869 12.16862
kpt# 29, nband= 8, wtk= 1.00000, kpt= 0.3750 0.6875 0.6875 (reduced coord)
-4.18974 -1.67853 0.41605 2.91041 6.56166 10.91033 11.02662 11.93738
kpt# 30, nband= 8, wtk= 1.00000, kpt= 0.4375 0.7188 0.7188 (reduced coord)
-4.66431 -1.20176 0.65794 3.21066 6.91111 10.25995 10.55451 11.42687
kpt# 31, nband= 8, wtk= 1.00000, kpt= 0.5000 0.7500 0.7500 (reduced coord)
-5.14291 -0.65531 1.02343 3.52615 7.26708 9.67250 9.97883 11.00433
kpt# 32, nband= 8, wtk= 1.00000, kpt= 0.5625 0.7813 0.7813 (reduced coord)
-5.59777 -0.04142 1.48302 3.83977 7.58788 9.14972 9.44606 10.70029
kpt# 33, nband= 8, wtk= 1.00000, kpt= 0.6250 0.8125 0.8125 (reduced coord)
-6.01128 0.63691 2.01385 4.13185 7.82182 8.69389 8.97237 10.54377
kpt# 34, nband= 8, wtk= 1.00000, kpt= 0.6875 0.8438 0.8438 (reduced coord)
-6.37253 1.37520 2.59450 4.38355 7.92802 8.30631 8.55922 10.51086
kpt# 35, nband= 8, wtk= 1.00000, kpt= 0.7500 0.8750 0.8750 (reduced coord)
-6.67466 2.16491 3.20023 4.58143 7.91806 7.98847 8.20382 10.42273
kpt# 36, nband= 8, wtk= 1.00000, kpt= 0.8125 0.9063 0.9063 (reduced coord)
-6.91320 2.99090 3.79693 4.72249 7.74076 7.84136 7.90586 9.96396
kpt# 37, nband= 8, wtk= 1.00000, kpt= 0.8750 0.9375 0.9375 (reduced coord)
-7.08532 3.81661 4.33236 4.81211 7.56353 7.66234 7.72871 9.19183
kpt# 38, nband= 8, wtk= 1.00000, kpt= 0.9375 0.9688 0.9688 (reduced coord)
-7.18924 4.54030 4.72574 4.86022 7.45708 7.48848 7.56306 8.51286
kpt# 39, nband= 8, wtk= 1.00000, kpt= 1.0000 1.0000 1.0000 (reduced coord)
-7.22396 4.87519 4.87519 4.87519 7.42159 7.42159 7.42159 8.26902
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0195000000E+01 1.0195000000E+01 1.0195000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 1.20000000E+01 Hartree
enunit1 0
enunit2 1
etotal1 -8.5250267707E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk2 3 0 0 0 0 0 0 0 0 0
2 0 0 0 0 0 0 0 0 0
0 0 8 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0
ixc -1012
jdtset 1 2
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
4.50000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
3.50000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
1.50000000E-01 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 4.16666667E-02 4.16666667E-02
0.00000000E+00 8.33333333E-02 8.33333333E-02
0.00000000E+00 1.25000000E-01 1.25000000E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
0.00000000E+00 2.08333333E-01 2.08333333E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
0.00000000E+00 2.91666667E-01 2.91666667E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
0.00000000E+00 3.75000000E-01 3.75000000E-01
0.00000000E+00 4.16666667E-01 4.16666667E-01
0.00000000E+00 4.58333333E-01 4.58333333E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
6.25000000E-02 5.31250000E-01 5.31250000E-01
1.25000000E-01 5.62500000E-01 5.62500000E-01
1.87500000E-01 5.93750000E-01 5.93750000E-01
2.50000000E-01 6.25000000E-01 6.25000000E-01
3.12500000E-01 6.56250000E-01 6.56250000E-01
3.75000000E-01 6.87500000E-01 6.87500000E-01
4.37500000E-01 7.18750000E-01 7.18750000E-01
5.00000000E-01 7.50000000E-01 7.50000000E-01
5.62500000E-01 7.81250000E-01 7.81250000E-01
6.25000000E-01 8.12500000E-01 8.12500000E-01
6.87500000E-01 8.43750000E-01 8.43750000E-01
7.50000000E-01 8.75000000E-01 8.75000000E-01
8.12500000E-01 9.06250000E-01 9.06250000E-01
8.75000000E-01 9.37500000E-01 9.37500000E-01
9.37500000E-01 9.68750000E-01 9.68750000E-01
1.00000000E+00 1.00000000E+00 1.00000000E+00
kptopt1 1
kptopt2 -3
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen1 4.07800000E+01
kptrlen2 3.00000000E+01
P mkmem1 10
P mkmem2 39
natom 2
nband1 5
nband2 8
nbdbuf1 0
nbdbuf2 2
ndtset 2
ndivsm1 0
ndivsm2 10
ngfft 24 24 24
nkpt1 10
nkpt2 39
nstep 20
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
strten1 4.4808635535E-06 4.4808635535E-06 4.4808635535E-06
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
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
typat 1 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3487404104E+00 1.3487404104E+00 1.3487404104E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5487500000E+00 2.5487500000E+00 2.5487500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- 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] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- Proc. 0 individual time (sec): cpu= 2.7 wall= 2.8
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.7 wall= 2.8
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