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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t54/t54.abi
- output file -> t54.abo
- root for input files -> t54i
- root for output files -> t54o
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 = 3
lnmax = 3 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 10
mpw = 295 nfft = 8000 nkpt = 10
================================================================================
P This job should need less than 3.191 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.227 Mbytes ; DEN or POT disk file : 0.063 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 = 3
lnmax = 3 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 40
mpw = 303 nfft = 8000 nkpt = 40
================================================================================
P This job should need less than 3.617 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.481 Mbytes ; DEN or POT disk file : 0.063 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 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 8.00000000E+00 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 0
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
5.88235294E-02 5.29411765E-01 5.29411765E-01
1.17647059E-01 5.58823529E-01 5.58823529E-01
1.76470588E-01 5.88235294E-01 5.88235294E-01
2.35294118E-01 6.17647059E-01 6.17647059E-01
2.94117647E-01 6.47058824E-01 6.47058824E-01
3.52941176E-01 6.76470588E-01 6.76470588E-01
4.11764706E-01 7.05882353E-01 7.05882353E-01
4.70588235E-01 7.35294118E-01 7.35294118E-01
5.29411765E-01 7.64705882E-01 7.64705882E-01
5.88235294E-01 7.94117647E-01 7.94117647E-01
6.47058824E-01 8.23529412E-01 8.23529412E-01
7.05882353E-01 8.52941176E-01 8.52941176E-01
7.64705882E-01 8.82352941E-01 8.82352941E-01
8.23529412E-01 9.11764706E-01 9.11764706E-01
8.82352941E-01 9.41176471E-01 9.41176471E-01
9.41176471E-01 9.70588235E-01 9.70588235E-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 4.08680000E+01
kptrlen2 3.00000000E+01
P mkmem1 10
P mkmem2 40
natom 2
nband1 5
nband2 8
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 20 20 20
nkpt1 10
nkpt2 40
nstep 10
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
prtden1 1
prtden2 0
prtwf 0
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 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+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: 295, }
cutoff_energies: {ecut: 8.0, 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, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+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= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14Si_pade-q4
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14Si_pade-q4
- Goedecker pseudopotential for Si
- 14.00000 4.00000 70301 znucl, zion, pspdat
10 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4400000
cc(1:1)= -7.3361030
for angular momentum l = 0 r(l) = 0.4227381
h11, h12, h13 = 5.9069283 -1.2618940 0.0000000
h22, h23 = 3.2581962 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.4842784
h11, h12, h13 = 2.7270135 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0003728 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -4.97652542
--- l ekb(1:nproj) -->
0 0.737339 1.717130
1 0.514989
pspatm: atomic psp has been read and splines computed
-7.96244068E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 289.031 289.009
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.9135050157322 -7.914E+00 3.930E-03 6.684E+00
ETOT 2 -7.9186719895046 -5.167E-03 2.977E-04 2.447E-01
ETOT 3 -7.9187972084165 -1.252E-04 2.293E-05 2.583E-03
ETOT 4 -7.9187980155731 -8.072E-07 7.399E-07 7.687E-06
ETOT 5 -7.9187980187275 -3.154E-09 2.635E-07 6.407E-08
At SCF step 5, etot is converged :
for the second time, diff in etot= 3.154E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.52371059E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.52371059E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.52371059E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: -3.154E-09, res2: 6.407E-08, residm: 2.635E-07, diffor: null, }
etotal : -7.91879802E+00
entropy : 0.00000000E+00
fermie : 2.54766040E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.52371059E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.52371059E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.52371059E-04, ]
pressure_GPa: -4.4829E+00
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
- [ 6.17684961E-31, 2.05894987E-31, -1.02947493E-30, ]
- [ -6.17684961E-31, -2.05894987E-31, 1.02947493E-30, ]
force_length_stats: {min: 1.21809117E-30, max: 1.21809117E-30, mean: 1.21809117E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.72030078
2 2.00000 1.72030078
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.669E-10; max= 26.353E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 3.6436E-30; max dE/dt= 4.2073E-30; 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 1.35165088504101 1.35165088504101 1.35165088504101
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 7.0326526E-31 1.0294749E-30 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= 3.6163351E-29 5.2937725E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t54o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.25477 Average Vxc (hartree)= -0.33713
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.14938 0.14649 0.21612 0.21918 0.34358
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 : 3.11696780928124E+00
hartree : 5.38197870120546E-01
xc : -2.40081532314220E+00
Ewald energy : -8.43581958561899E+00
psp_core : -2.98631778642998E-01
local_psp : -2.13061179118076E+00
non_local_psp : 1.69191478045564E+00
total_energy : -7.91879801872752E+00
total_energy_eV : -2.15481452597402E+02
band_energy : 6.23520417762004E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.52371059E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.52371059E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.52371059E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.4829E+00 GPa]
- sigma(1 1)= 4.48291059E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.48291059E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.48291059E+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: 2, nkpt: 40, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 303, }
cutoff_energies: {ecut: 8.0, 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.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+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= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t54o_DS2_EIG
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
1.49E-13 1.55E-13 3.39E-13 2.85E-13 7.82E-13 4.22E-13 7.96E-13 2.68E-10
-8.9106E-02 6.6925E-03 2.2089E-01 2.2089E-01 3.2294E-01 3.8923E-01
3.8923E-01 5.4342E-01
Non-SCF case, kpt 2 ( 0.45000 0.00000 0.00000), residuals and eigenvalues=
1.86E-13 1.82E-13 1.92E-13 3.29E-13 4.76E-13 8.47E-13 4.42E-13 3.09E-10
-9.4360E-02 1.3819E-02 2.2143E-01 2.2143E-01 3.2279E-01 3.8986E-01
3.8986E-01 5.4456E-01
Non-SCF case, kpt 3 ( 0.40000 0.00000 0.00000), residuals and eigenvalues=
1.52E-13 6.30E-14 1.57E-13 2.03E-13 8.92E-13 1.36E-13 7.05E-14 7.12E-08
-1.0631E-01 3.2793E-02 2.2344E-01 2.2344E-01 3.2504E-01 3.9191E-01
3.9191E-01 5.4780E-01
Non-SCF case, kpt 4 ( 0.35000 0.00000 0.00000), residuals and eigenvalues=
6.81E-13 1.33E-13 1.19E-13 1.70E-13 1.00E-12 3.12E-13 2.09E-13 4.45E-06
-1.2063E-01 5.8259E-02 2.2675E-01 2.2675E-01 3.2853E-01 3.9450E-01
3.9450E-01 5.5033E-01
Non-SCF case, kpt 5 ( 0.30000 0.00000 0.00000), residuals and eigenvalues=
7.79E-13 3.20E-13 1.29E-13 1.00E-13 2.77E-13 4.31E-13 9.01E-14 8.65E-05
-1.3444E-01 8.7745E-02 2.3135E-01 2.3135E-01 3.3309E-01 3.9623E-01
3.9623E-01 5.4268E-01
Non-SCF case, kpt 6 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
6.72E-13 1.71E-13 5.19E-13 3.44E-13 6.46E-13 1.67E-13 5.07E-13 7.80E-06
-1.4721E-01 1.1996E-01 2.3711E-01 2.3711E-01 3.3929E-01 3.9512E-01
3.9512E-01 5.1676E-01
Non-SCF case, kpt 7 ( 0.20000 0.00000 0.00000), residuals and eigenvalues=
4.23E-13 3.08E-13 1.38E-13 5.95E-13 9.20E-13 3.35E-13 1.54E-11 4.84E-08
-1.5767E-01 1.5402E-01 2.4386E-01 2.4386E-01 3.4640E-01 3.8975E-01
3.8975E-01 4.8574E-01
Non-SCF case, kpt 8 ( 0.15000 0.00000 0.00000), residuals and eigenvalues=
5.58E-13 2.01E-13 1.90E-13 5.34E-13 4.71E-13 7.10E-13 3.50E-12 1.04E-09
-1.6599E-01 1.8895E-01 2.5115E-01 2.5115E-01 3.5363E-01 3.8076E-01
3.8076E-01 4.5347E-01
Non-SCF case, kpt 9 ( 0.10000 0.00000 0.00000), residuals and eigenvalues=
3.01E-13 5.36E-13 9.72E-13 3.50E-13 1.47E-13 3.97E-13 1.94E-13 2.09E-12
-1.7238E-01 2.2324E-01 2.5817E-01 2.5817E-01 3.5981E-01 3.7083E-01
3.7083E-01 4.2251E-01
Non-SCF case, kpt 10 ( 0.05000 0.00000 0.00000), residuals and eigenvalues=
3.43E-13 1.79E-13 6.81E-13 4.69E-13 5.50E-13 3.86E-13 2.18E-13 3.32E-13
-1.7590E-01 2.5249E-01 2.6359E-01 2.6359E-01 3.6208E-01 3.6293E-01
3.6293E-01 3.9810E-01
Non-SCF case, kpt 11 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
3.48E-13 9.00E-14 7.15E-13 2.86E-13 3.11E-13 1.77E-13 3.65E-13 2.36E-13
-1.7706E-01 2.6568E-01 2.6568E-01 2.6568E-01 3.5989E-01 3.5989E-01
3.5989E-01 3.8956E-01
Non-SCF case, kpt 12 ( 0.00000 0.04167 0.04167), residuals and eigenvalues=
7.26E-13 7.33E-13 3.87E-13 6.50E-13 2.42E-13 3.44E-13 7.96E-13 3.42E-13
-1.7601E-01 2.5849E-01 2.6093E-01 2.6093E-01 3.5700E-01 3.6601E-01
3.6601E-01 3.9632E-01
Non-SCF case, kpt 13 ( 0.00000 0.08333 0.08333), residuals and eigenvalues=
6.32E-13 4.97E-13 1.33E-13 2.37E-13 1.87E-13 2.57E-13 9.84E-13 5.19E-12
-1.7280E-01 2.4031E-01 2.4942E-01 2.4942E-01 3.4921E-01 3.8154E-01
3.8154E-01 4.1168E-01
Non-SCF case, kpt 14 ( 0.00000 0.12500 0.12500), residuals and eigenvalues=
5.64E-13 1.28E-13 2.38E-13 3.27E-13 1.03E-13 3.03E-13 9.95E-13 1.20E-11
-1.6694E-01 2.1697E-01 2.3529E-01 2.3529E-01 3.3856E-01 4.0252E-01
4.0252E-01 4.2586E-01
Non-SCF case, kpt 15 ( 0.00000 0.16667 0.16667), residuals and eigenvalues=
7.03E-13 3.64E-13 2.44E-13 1.33E-13 6.11E-13 4.69E-13 1.01E-12 5.17E-11
-1.5912E-01 1.9122E-01 2.2080E-01 2.2080E-01 3.2689E-01 4.2273E-01
4.2643E-01 4.2643E-01
Non-SCF case, kpt 16 ( 0.00000 0.20833 0.20833), residuals and eigenvalues=
2.77E-13 2.07E-13 4.56E-13 1.93E-13 3.33E-13 4.57E-13 4.72E-12 3.18E-10
-1.4910E-01 1.6437E-01 2.0709E-01 2.0709E-01 3.1550E-01 4.0313E-01
4.5209E-01 4.5209E-01
Non-SCF case, kpt 17 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
9.15E-13 8.25E-14 5.55E-13 2.81E-13 6.81E-13 2.06E-13 1.67E-11 8.28E-10
-1.3694E-01 1.3646E-01 1.9466E-01 1.9466E-01 3.0514E-01 3.7943E-01
4.7870E-01 4.7870E-01
Non-SCF case, kpt 18 ( 0.00000 0.29167 0.29167), residuals and eigenvalues=
5.70E-13 7.59E-13 1.52E-13 9.19E-13 2.76E-13 2.40E-13 9.69E-10 4.95E-09
-1.2241E-01 1.0890E-01 1.8397E-01 1.8397E-01 2.9659E-01 3.5693E-01
5.0628E-01 5.0628E-01
Non-SCF case, kpt 19 ( 0.00000 0.33333 0.33333), residuals and eigenvalues=
2.15E-13 1.79E-13 2.94E-13 2.61E-13 8.09E-14 5.88E-13 2.72E-10 2.79E-09
-1.0619E-01 8.1280E-02 1.7500E-01 1.7500E-01 2.8983E-01 3.3663E-01
5.3443E-01 5.3443E-01
Non-SCF case, kpt 20 ( 0.00000 0.37500 0.37500), residuals and eigenvalues=
5.64E-13 3.61E-13 5.10E-13 4.13E-13 6.33E-13 1.52E-13 3.95E-10 7.35E-09
-8.7715E-02 5.4305E-02 1.6805E-01 1.6805E-01 2.8574E-01 3.2045E-01
5.6348E-01 5.6348E-01
Non-SCF case, kpt 21 ( 0.00000 0.41667 0.41667), residuals and eigenvalues=
1.83E-13 1.13E-13 1.62E-13 1.31E-13 1.30E-13 1.72E-13 6.40E-10 6.16E-09
-6.7851E-02 2.7781E-02 1.6295E-01 1.6295E-01 2.8405E-01 3.0672E-01
5.9229E-01 5.9229E-01
Non-SCF case, kpt 22 ( 0.00000 0.45833 0.45833), residuals and eigenvalues=
2.71E-13 2.72E-13 3.86E-13 2.25E-13 7.17E-13 4.92E-13 8.43E-09 3.57E-08
-4.6161E-02 1.8285E-03 1.5986E-01 1.5986E-01 2.8517E-01 2.9628E-01
6.1966E-01 6.1966E-01
Non-SCF case, kpt 23 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
2.36E-13 3.85E-13 6.48E-13 1.98E-13 9.08E-14 1.18E-13 2.20E-08 1.70E-07
-2.3025E-02 -2.3025E-02 1.5878E-01 1.5878E-01 2.8915E-01 2.8915E-01
6.3582E-01 6.3582E-01
Non-SCF case, kpt 24 ( 0.05882 0.52941 0.52941), residuals and eigenvalues=
2.10E-13 2.10E-13 1.95E-13 1.28E-13 3.17E-13 2.17E-13 1.29E-06 1.05E-07
-2.3279E-02 -2.1625E-02 1.5148E-01 1.5974E-01 2.9024E-01 3.0024E-01
6.2564E-01 6.2947E-01
Non-SCF case, kpt 25 ( 0.11765 0.55882 0.55882), residuals and eigenvalues=
8.39E-13 5.15E-13 8.17E-14 1.00E-13 9.63E-13 1.41E-13 1.28E-06 9.47E-06
-2.4791E-02 -1.7773E-02 1.3531E-01 1.6246E-01 2.9350E-01 3.2782E-01
6.0266E-01 6.1352E-01
Non-SCF case, kpt 26 ( 0.17647 0.58824 0.58824), residuals and eigenvalues=
8.26E-14 2.77E-13 4.61E-13 4.95E-13 9.77E-13 1.57E-13 3.14E-05 2.59E-04
-2.8168E-02 -1.1533E-02 1.1853E-01 1.6699E-01 2.9875E-01 3.6457E-01
5.7615E-01 5.9611E-01
Non-SCF case, kpt 27 ( 0.23529 0.61765 0.61765), residuals and eigenvalues=
6.14E-13 3.43E-13 4.34E-14 1.74E-13 2.70E-13 1.71E-13 1.92E-06 1.52E-05
-3.5260E-02 -3.3148E-03 1.0595E-01 1.7304E-01 3.0571E-01 4.0619E-01
5.4868E-01 5.7038E-01
Non-SCF case, kpt 28 ( 0.29412 0.64706 0.64706), residuals and eigenvalues=
4.97E-13 9.68E-13 1.70E-13 1.20E-13 6.75E-13 7.63E-13 2.21E-07 1.52E-06
-4.5832E-02 7.4378E-03 9.9993E-02 1.8069E-01 3.1463E-01 4.5072E-01
5.2222E-01 5.4188E-01
Non-SCF case, kpt 29 ( 0.35294 0.67647 0.67647), residuals and eigenvalues=
5.60E-13 1.78E-13 7.80E-13 9.33E-14 7.02E-14 7.61E-13 1.11E-11 2.57E-07
-5.9778E-02 2.0542E-02 1.0065E-01 1.8967E-01 3.2513E-01 4.9139E-01
4.9717E-01 5.2253E-01
Non-SCF case, kpt 30 ( 0.41176 0.70588 0.70588), residuals and eigenvalues=
5.88E-13 6.28E-13 1.65E-13 2.21E-13 6.14E-13 4.79E-13 3.81E-10 2.87E-07
-7.5745E-02 3.5967E-02 1.0702E-01 1.9972E-01 3.3680E-01 4.7390E-01
4.8524E-01 5.1241E-01
Non-SCF case, kpt 31 ( 0.47059 0.73529 0.73529), residuals and eigenvalues=
1.29E-13 2.86E-13 8.45E-13 5.83E-13 2.78E-13 5.83E-13 1.41E-11 1.56E-07
-9.2321E-02 5.3814E-02 1.1789E-01 2.1045E-01 3.4898E-01 4.5261E-01
4.6475E-01 4.9679E-01
Non-SCF case, kpt 32 ( 0.52941 0.76471 0.76471), residuals and eigenvalues=
3.27E-13 6.82E-13 1.49E-13 7.85E-13 1.22E-13 1.89E-13 7.76E-12 9.94E-10
-1.0846E-01 7.3820E-02 1.3216E-01 2.2133E-01 3.6063E-01 4.3334E-01
4.4500E-01 4.8418E-01
Non-SCF case, kpt 33 ( 0.58824 0.79412 0.79412), residuals and eigenvalues=
3.11E-13 8.58E-14 9.92E-14 1.85E-13 6.93E-13 3.90E-13 9.18E-13 3.55E-08
-1.2390E-01 9.5874E-02 1.4914E-01 2.3191E-01 3.7031E-01 4.1624E-01
4.2719E-01 4.7603E-01
Non-SCF case, kpt 34 ( 0.64706 0.82353 0.82353), residuals and eigenvalues=
4.16E-13 2.84E-13 7.96E-13 3.66E-13 4.55E-13 3.89E-13 9.13E-13 7.26E-07
-1.3741E-01 1.1995E-01 1.6816E-01 2.4156E-01 3.7629E-01 4.0135E-01
4.1153E-01 4.7264E-01
Non-SCF case, kpt 35 ( 0.70588 0.85294 0.85294), residuals and eigenvalues=
6.60E-13 4.18E-13 1.48E-13 3.87E-13 5.40E-13 3.88E-13 9.63E-13 3.73E-07
-1.4918E-01 1.4592E-01 1.8855E-01 2.4972E-01 3.7820E-01 3.8870E-01
3.9778E-01 4.7179E-01
Non-SCF case, kpt 36 ( 0.76471 0.88235 0.88235), residuals and eigenvalues=
1.83E-13 1.96E-13 7.95E-13 4.22E-13 9.96E-13 8.13E-13 1.41E-12 8.38E-08
-1.5911E-01 1.7346E-01 2.0947E-01 2.5609E-01 3.7691E-01 3.7833E-01
3.8592E-01 4.6557E-01
Non-SCF case, kpt 37 ( 0.82353 0.91176 0.91176), residuals and eigenvalues=
8.31E-13 6.24E-13 5.79E-13 1.89E-13 2.47E-13 6.36E-13 5.55E-13 2.15E-10
-1.6699E-01 2.0227E-01 2.2985E-01 2.6066E-01 3.7029E-01 3.7408E-01
3.7602E-01 4.4653E-01
Non-SCF case, kpt 38 ( 0.88235 0.94118 0.94118), residuals and eigenvalues=
5.69E-13 1.29E-13 2.63E-13 3.91E-13 2.36E-13 5.43E-13 5.67E-13 9.64E-13
-1.7269E-01 2.3043E-01 2.4778E-01 2.6358E-01 3.6450E-01 3.6782E-01
3.7013E-01 4.1936E-01
Non-SCF case, kpt 39 ( 0.94118 0.97059 0.97059), residuals and eigenvalues=
2.81E-13 6.53E-13 7.50E-13 1.77E-13 4.72E-13 9.41E-13 1.05E-13 6.17E-12
-1.7606E-01 2.5480E-01 2.6079E-01 2.6517E-01 3.6104E-01 3.6208E-01
3.6460E-01 3.9709E-01
Non-SCF case, kpt 40 ( 1.00000 1.00000 1.00000), residuals and eigenvalues=
5.99E-13 2.76E-13 3.45E-13 4.29E-13 1.92E-13 1.74E-13 7.00E-13 3.17E-13
-1.7706E-01 2.6568E-01 2.6568E-01 2.6568E-01 3.5989E-01 3.5989E-01
3.5989E-01 3.8956E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.997E-13, diffor: 0.000E+00, }
etotal : -7.91879802E+00
entropy : 0.00000000E+00
fermie : 2.54766040E-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 1.72030078
2 2.00000 1.72030078
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.044E-14; max= 99.966E-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 1.35165088504101 1.35165088504101 1.35165088504101
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t54o_DS2_EIG
Eigenvalues ( eV ) for nkpt= 40 k points:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.42470 0.18211 6.01082 6.01082 8.78763 10.59162 10.59162 14.78724
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.4500 0.0000 0.0000 (reduced coord)
-2.56767 0.37603 6.02553 6.02553 8.78346 10.60856 10.60856 14.81831
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.4000 0.0000 0.0000 (reduced coord)
-2.89296 0.89233 6.08000 6.08000 8.84471 10.66454 10.66454 14.90642
kpt# 4, nband= 8, wtk= 1.00000, kpt= 0.3500 0.0000 0.0000 (reduced coord)
-3.28240 1.58530 6.17020 6.17020 8.93979 10.73489 10.73489 14.97525
kpt# 5, nband= 8, wtk= 1.00000, kpt= 0.3000 0.0000 0.0000 (reduced coord)
-3.65841 2.38768 6.29532 6.29532 9.06390 10.78188 10.78188 14.76698
kpt# 6, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-4.00580 3.26430 6.45217 6.45217 9.23259 10.75180 10.75180 14.06174
kpt# 7, nband= 8, wtk= 1.00000, kpt= 0.2000 0.0000 0.0000 (reduced coord)
-4.29042 4.19111 6.63590 6.63590 9.42600 10.60572 10.60572 13.21777
kpt# 8, nband= 8, wtk= 1.00000, kpt= 0.1500 0.0000 0.0000 (reduced coord)
-4.51672 5.14166 6.83425 6.83425 9.62288 10.36093 10.36093 12.33949
kpt# 9, nband= 8, wtk= 1.00000, kpt= 0.1000 0.0000 0.0000 (reduced coord)
-4.69075 6.07455 7.02509 7.02509 9.79089 10.09086 10.09086 11.49716
kpt# 10, nband= 8, wtk= 1.00000, kpt= 0.0500 0.0000 0.0000 (reduced coord)
-4.78654 6.87068 7.17259 7.17259 9.85263 9.87596 9.87596 10.83273
kpt# 11, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-4.81803 7.22964 7.22964 7.22964 9.79324 9.79324 9.79324 10.60046
kpt# 12, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0417 0.0417 (reduced coord)
-4.78949 7.03384 7.10023 7.10023 9.71451 9.95968 9.95968 10.78440
kpt# 13, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0833 0.0833 (reduced coord)
-4.70200 6.53929 6.78697 6.78697 9.50241 10.38213 10.38213 11.20243
kpt# 14, nband= 8, wtk= 1.00000, kpt= 0.0000 0.1250 0.1250 (reduced coord)
-4.54279 5.90394 6.40250 6.40250 9.21279 10.95312 10.95312 11.58811
kpt# 15, nband= 8, wtk= 1.00000, kpt= 0.0000 0.1667 0.1667 (reduced coord)
-4.32979 5.20345 6.00829 6.00829 8.89511 11.50314 11.60384 11.60384
kpt# 16, nband= 8, wtk= 1.00000, kpt= 0.0000 0.2083 0.2083 (reduced coord)
-4.05719 4.47286 5.63529 5.63529 8.58525 10.96965 12.30208 12.30208
kpt# 17, nband= 8, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
-3.72623 3.71324 5.29694 5.29694 8.30316 10.32472 13.02596 13.02596
kpt# 18, nband= 8, wtk= 1.00000, kpt= 0.0000 0.2917 0.2917 (reduced coord)
-3.33108 2.96321 5.00606 5.00606 8.07067 9.71242 13.77653 13.77653
kpt# 19, nband= 8, wtk= 1.00000, kpt= 0.0000 0.3333 0.3333 (reduced coord)
-2.88962 2.21174 4.76207 4.76207 7.88661 9.16025 14.54251 14.54251
kpt# 20, nband= 8, wtk= 1.00000, kpt= 0.0000 0.3750 0.3750 (reduced coord)
-2.38684 1.47772 4.57283 4.57283 7.77541 8.71980 15.33295 15.33295
kpt# 21, nband= 8, wtk= 1.00000, kpt= 0.0000 0.4167 0.4167 (reduced coord)
-1.84632 0.75596 4.43412 4.43412 7.72940 8.34637 16.11694 16.11694
kpt# 22, nband= 8, wtk= 1.00000, kpt= 0.0000 0.4583 0.4583 (reduced coord)
-1.25610 0.04976 4.34990 4.34990 7.75997 8.06228 16.86170 16.86170
kpt# 23, nband= 8, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.62654 -0.62654 4.32050 4.32050 7.86829 7.86829 17.30163 17.30163
kpt# 24, nband= 8, wtk= 1.00000, kpt= 0.0588 0.5294 0.5294 (reduced coord)
-0.63346 -0.58845 4.12206 4.34684 7.89797 8.16984 17.02449 17.12871
kpt# 25, nband= 8, wtk= 1.00000, kpt= 0.1176 0.5588 0.5588 (reduced coord)
-0.67459 -0.48362 3.68186 4.42088 7.98650 8.92046 16.39926 16.69462
kpt# 26, nband= 8, wtk= 1.00000, kpt= 0.1765 0.5882 0.5882 (reduced coord)
-0.76648 -0.31383 3.22535 4.54409 8.12943 9.92047 15.67780 16.22111
kpt# 27, nband= 8, wtk= 1.00000, kpt= 0.2353 0.6176 0.6176 (reduced coord)
-0.95946 -0.09020 2.88307 4.70859 8.31868 11.05302 14.93036 15.52089
kpt# 28, nband= 8, wtk= 1.00000, kpt= 0.2941 0.6471 0.6471 (reduced coord)
-1.24714 0.20239 2.72096 4.91678 8.56163 12.26481 14.21022 14.74526
kpt# 29, nband= 8, wtk= 1.00000, kpt= 0.3529 0.6765 0.6765 (reduced coord)
-1.62664 0.55897 2.73888 5.16128 8.84717 13.37129 13.52875 14.21868
kpt# 30, nband= 8, wtk= 1.00000, kpt= 0.4118 0.7059 0.7059 (reduced coord)
-2.06113 0.97871 2.91203 5.43464 9.16487 12.89550 13.20415 13.94343
kpt# 31, nband= 8, wtk= 1.00000, kpt= 0.4706 0.7353 0.7353 (reduced coord)
-2.51218 1.46435 3.20790 5.72660 9.49618 12.31620 12.64642 13.51842
kpt# 32, nband= 8, wtk= 1.00000, kpt= 0.5294 0.7647 0.7647 (reduced coord)
-2.95147 2.00873 3.59632 6.02256 9.81326 11.79178 12.10912 13.17532
kpt# 33, nband= 8, wtk= 1.00000, kpt= 0.5882 0.7941 0.7941 (reduced coord)
-3.37162 2.60886 4.05828 6.31057 10.07670 11.32644 11.62444 12.95331
kpt# 34, nband= 8, wtk= 1.00000, kpt= 0.6471 0.8235 0.8235 (reduced coord)
-3.73907 3.26406 4.57587 6.57310 10.23926 10.92124 11.19826 12.86105
kpt# 35, nband= 8, wtk= 1.00000, kpt= 0.7059 0.8529 0.8529 (reduced coord)
-4.05952 3.97064 5.13063 6.79532 10.29124 10.57716 10.82412 12.83819
kpt# 36, nband= 8, wtk= 1.00000, kpt= 0.7647 0.8824 0.8824 (reduced coord)
-4.32965 4.72010 5.70003 6.96861 10.25636 10.29476 10.50150 12.66870
kpt# 37, nband= 8, wtk= 1.00000, kpt= 0.8235 0.9118 0.9118 (reduced coord)
-4.54408 5.50412 6.25442 7.09294 10.07624 10.17925 10.23211 12.15078
kpt# 38, nband= 8, wtk= 1.00000, kpt= 0.8824 0.9412 0.9412 (reduced coord)
-4.69921 6.27035 6.74250 7.17230 9.91867 10.00894 10.07161 11.41136
kpt# 39, nband= 8, wtk= 1.00000, kpt= 0.9412 0.9706 0.9706 (reduced coord)
-4.79079 6.93333 7.09652 7.21575 9.82442 9.85282 9.92125 10.80542
kpt# 40, nband= 8, wtk= 1.00000, kpt= 1.0000 1.0000 1.0000 (reduced coord)
-4.81803 7.22964 7.22964 7.22964 9.79324 9.79324 9.79324 10.60046
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
enunit1 0
enunit2 1
etotal1 -7.9187980187E+00
fcart1 6.1768496053E-31 2.0589498684E-31 -1.0294749342E-30
-6.1768496053E-31 -2.0589498684E-31 1.0294749342E-30
- 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 0
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
5.88235294E-02 5.29411765E-01 5.29411765E-01
1.17647059E-01 5.58823529E-01 5.58823529E-01
1.76470588E-01 5.88235294E-01 5.88235294E-01
2.35294118E-01 6.17647059E-01 6.17647059E-01
2.94117647E-01 6.47058824E-01 6.47058824E-01
3.52941176E-01 6.76470588E-01 6.76470588E-01
4.11764706E-01 7.05882353E-01 7.05882353E-01
4.70588235E-01 7.35294118E-01 7.35294118E-01
5.29411765E-01 7.64705882E-01 7.64705882E-01
5.88235294E-01 7.94117647E-01 7.94117647E-01
6.47058824E-01 8.23529412E-01 8.23529412E-01
7.05882353E-01 8.52941176E-01 8.52941176E-01
7.64705882E-01 8.82352941E-01 8.82352941E-01
8.23529412E-01 9.11764706E-01 9.11764706E-01
8.82352941E-01 9.41176471E-01 9.41176471E-01
9.41176471E-01 9.70588235E-01 9.70588235E-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 4.08680000E+01
kptrlen2 3.00000000E+01
P mkmem1 10
P mkmem2 40
natom 2
nband1 5
nband2 8
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 20 20 20
nkpt1 10
nkpt2 40
nstep 10
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
prtden1 1
prtden2 0
prtwf 0
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 1.5237105946E-04 1.5237105946E-04 1.5237105946E-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
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 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+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] 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] 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
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- 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= 1.5 wall= 2.1
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.5 wall= 2.1
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