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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 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t21/t21.abi
- output file -> t21.abo
- root for input files -> t21i
- root for output files -> t21o
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 = 2
lnmax = 2 mgfft = 18 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 = 3
mpw = 95 nfft = 5832 nkpt = 3
================================================================================
P This job should need less than 2.382 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.046 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 = 2
lnmax = 2 mgfft = 18 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 = 18 mffmem = 1 mkmem = 3
mpw = 190 nfft = 5832 nkpt = 3
================================================================================
P This job should need less than 1.836 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.159 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 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 = 12 mffmem = 1 mkmem = 3
mpw = 190 nfft = 5832 nkpt = 3
================================================================================
P This job should need less than 2.488 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.106 Mbytes ; DEN or POT disk file : 0.046 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 1.0262554600E+01 1.0262554600E+01 1.0262554600E+01 Bohr
amu 2.80855000E+01
cd_customnimfrqs1 0
cd_customnimfrqs2 0
cd_customnimfrqs3 4
cd_full_grid 1
cd_halfway_freq1 3.6749308830E+00 Hartree
cd_halfway_freq2 3.6749308830E+00 Hartree
cd_halfway_freq3 9.1873313495E-01 Hartree
cd_imfrqs3 0.10000 0.50000 1.00000 5.00000 Hartree
cd_max_freq1 3.6749308830E+01 Hartree
cd_max_freq2 3.6749308830E+01 Hartree
cd_max_freq3 3.6749325398E+00 Hartree
diemac 1.20000000E+01
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 1.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 1
- fftalg 512
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 1
getwfk3 2
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 2
gw_frqre_tangrid1 0
gw_frqre_tangrid2 0
gw_frqre_tangrid3 1
iscf1 7
iscf2 -2
iscf3 7
istwfk1 2 3 7
istwfk2 1 1 1
istwfk3 1 1 1
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.45134439E+01
P mkmem 3
natom 2
nband1 5
nband2 18
nband3 12
nbdbuf1 0
nbdbuf2 4
nbdbuf3 0
ndtset 3
nfreqim1 -1
nfreqim2 -1
nfreqim3 4
nfreqre1 -1
nfreqre2 -1
nfreqre3 5
ngfft 18 18 18
nkpt 3
nomegasf1 100
nomegasf2 100
nomegasf3 250
npweps1 0
npweps2 0
npweps3 15
npwwfn1 0
npwwfn2 0
npwwfn3 181
nstep1 15
nstep2 12
nstep3 30
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
spmeth1 0
spmeth2 0
spmeth3 1
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 0.0000000 0.0000000 0.0000000
-0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 -0.0000000
0.5000000 -0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000
0.0000000 -0.0000000 0.5000000 -0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 -0.0000000 0.5000000 -0.0000000
0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000
0.0000000 0.5000000 0.0000000 -0.0000000 0.5000000 0.0000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
-0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
-0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 -0.0000000
0.5000000 -0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000
0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 -0.0000000
0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
0.5000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 -0.0000000 0.5000000 -0.0000000 0.0000000 0.5000000
0.5000000 -0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000
tolvrs1 1.00000000E-16
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-16
tolwfr3 0.00000000E+00
typat 1 1
wtk 0.12500 0.50000 0.37500
xangst -6.7883874953E-01 -6.7883874953E-01 -6.7883874953E-01
6.7883874953E-01 6.7883874953E-01 6.7883874953E-01
xcart -1.2828193250E+00 -1.2828193250E+00 -1.2828193250E+00
1.2828193250E+00 1.2828193250E+00 1.2828193250E+00
xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 95, }
cutoff_energies: {ecut: 6.0, 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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.25646
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.637415 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 183.875 183.814
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.7604636009486 -8.760E+00 8.992E-04 6.670E+00
ETOT 2 -8.7674112966224 -6.948E-03 1.951E-06 2.240E-01
ETOT 3 -8.7675521955297 -1.409E-04 3.491E-06 4.336E-03
ETOT 4 -8.7675537684619 -1.573E-06 5.636E-08 9.478E-06
ETOT 5 -8.7675537729119 -4.450E-09 2.521E-09 1.789E-08
ETOT 6 -8.7675537729215 -9.523E-12 1.413E-11 1.446E-10
ETOT 7 -8.7675537729215 -3.375E-14 5.296E-12 4.887E-13
ETOT 8 -8.7675537729215 1.066E-14 3.738E-14 1.430E-15
ETOT 9 -8.7675537729215 -3.375E-14 1.378E-14 1.123E-18
At SCF step 9 vres2 = 1.12E-18 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.08374642E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.08374642E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.08374642E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1312773, 5.1312773, ]
- [ 5.1312773, 0.0000000, 5.1312773, ]
- [ 5.1312773, 5.1312773, 0.0000000, ]
lattice_lengths: [ 7.25672, 7.25672, 7.25672, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7021313E+02
convergence: {deltae: -3.375E-14, res2: 1.123E-18, residm: 1.378E-14, diffor: null, }
etotal : -8.76755377E+00
entropy : 0.00000000E+00
fermie : 2.24659998E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.08374642E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.08374642E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.08374642E-04, ]
pressure_GPa: 6.1306E+00
xred :
- [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 1.2500E-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 1.86186334
2 2.00000 1.86186334
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 91.852E-17; max= 13.778E-15
reduced coordinates (array xred) for 2 atoms
-0.125000000000 -0.125000000000 -0.125000000000
0.125000000000 0.125000000000 0.125000000000
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 -0.67883874952881 -0.67883874952881 -0.67883874952881
2 0.67883874952881 0.67883874952881 0.67883874952881
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= 10.262554600000 10.262554600000 10.262554600000 bohr
= 5.430709996230 5.430709996230 5.430709996230 angstroms
prteigrs : about to open file t21o_DS1_EIG
Fermi (or HOMO) energy (eV) = 6.11331 Average Vxc (eV)= -9.49322
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-5.96420 6.11331 6.11331 6.11331 8.50486
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 : 3.20235820714521E+00
hartree : 6.20169067751542E-01
xc : -3.56350828275705E+00
Ewald energy : -8.39837370573105E+00
psp_core : 8.49030430152030E-02
local_psp : -2.59364383801845E+00
non_local_psp : 1.88054173567308E+00
total_energy : -8.76755377292152E+00
total_energy_eV : -2.38577271228159E+02
band_energy : 3.74883186577912E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.08374642E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.08374642E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.08374642E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.1306E+00 GPa]
- sigma(1 1)= -6.13059260E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.13059260E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.13059260E+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: 3, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 190, }
cutoff_energies: {ecut: 6.0, 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 : getwfk/=0, take file _WFK from output of DATASET 1.
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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.25646
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.637415 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t21o_DS1_WFK
================================================================================
prteigrs : about to open file t21o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
7.75E-23 2.86E-22 1.66E-22 2.17E-22 2.83E-17 2.71E-17 2.30E-17 8.24E-18
8.92E-17 7.40E-17 1.03E-17 2.82E-17 2.35E-17 2.18E-17 7.04E-18 1.37E-07
7.30E-07 1.03E-06
-2.1918E-01 2.2466E-01 2.2466E-01 2.2466E-01 3.1255E-01 3.1255E-01
3.1255E-01 3.3843E-01 4.9589E-01 5.1362E-01 5.1362E-01 6.2549E-01
6.2549E-01 6.2549E-01 7.6355E-01 1.0985E+00 1.0985E+00 1.0985E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1312773, 5.1312773, ]
- [ 5.1312773, 0.0000000, 5.1312773, ]
- [ 5.1312773, 5.1312773, 0.0000000, ]
lattice_lengths: [ 7.25672, 7.25672, 7.25672, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7021313E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.375E-17, diffor: 0.000E+00, }
etotal : -8.76755377E+00
entropy : 0.00000000E+00
fermie : 2.24659998E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 1.2500E-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 1.86186334
2 2.00000 1.86186334
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.883E-18; max= 93.753E-18
reduced coordinates (array xred) for 2 atoms
-0.125000000000 -0.125000000000 -0.125000000000
0.125000000000 0.125000000000 0.125000000000
cartesian coordinates (angstrom) at end:
1 -0.67883874952881 -0.67883874952881 -0.67883874952881
2 0.67883874952881 0.67883874952881 0.67883874952881
length scales= 10.262554600000 10.262554600000 10.262554600000 bohr
= 5.430709996230 5.430709996230 5.430709996230 angstroms
prteigrs : about to open file t21o_DS2_EIG
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-5.96420 6.11331 6.11331 6.11331 8.50486 8.50486 8.50486 9.20912
13.49384 13.97630 13.97630 17.02049 17.02049 17.02049 20.77735 29.89108
29.89111 29.89112
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 3, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 190, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 8
- Number of bands treated by each node ~8
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029606
r_s = 2.0053
omega_plasma = 16.5977 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 8.603768E+00 0.000000E+00
3 1.951941E+01 0.000000E+00
4 3.845667E+01 0.000000E+00
5 1.000000E+02 0.000000E+00
6 0.000000E+00 2.721138E+00
7 0.000000E+00 1.360569E+01
8 0.000000E+00 2.721138E+01
9 0.000000E+00 1.360569E+02
10 8.603768E+00 2.721138E+00
11 1.951941E+01 2.721138E+00
12 3.845667E+01 2.721138E+00
13 1.000000E+02 2.721138E+00
14 8.603768E+00 1.360569E+01
15 1.951941E+01 1.360569E+01
16 3.845667E+01 1.360569E+01
17 1.000000E+02 1.360569E+01
18 8.603768E+00 2.721138E+01
19 1.951941E+01 2.721138E+01
20 3.845667E+01 2.721138E+01
21 1.000000E+02 2.721138E+01
22 8.603768E+00 1.360569E+02
23 1.951941E+01 1.360569E+02
24 3.845667E+01 1.360569E+02
25 1.000000E+02 1.360569E+02
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 0.000 -14.174 7.909 -0.782 0.224 0.215 -0.228 -0.347 0.177
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 2 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.000 -0.000 0.000 0.001 -0.001 0.001 -0.001 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 19.043 -3.939 2.478 5.657 -3.321 -5.524 3.127 5.471
0.000 -14.796 -1.674 -2.654 -2.518 2.641 2.525 -2.644 -2.525
chi0(G,G') at the 3 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 13.082 -1.631 -1.909 8.105 3.190 -6.048 -3.008 6.341
0.000 -7.315 -4.064 -3.732 -4.047 3.544 3.940 -3.570 -3.955
chi0(G,G') at the 4 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 1.347 -0.145 -0.032 -0.012 0.069 -0.058 -0.114 -0.002
0.000 -0.015 0.005 -0.001 0.001 -0.000 -0.001 0.000 0.001
chi0(G,G') at the 5 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 -0.001 0.187 -0.111 0.040 0.050 -0.113 -0.105 0.056
0.000 -0.002 0.001 -0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 6 th omega 0.0000 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 0.000 -11.969 6.022 -0.691 0.167 0.141 -0.177 -0.269 0.126
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 7 th omega 0.0000 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
2 0.000 -4.899 1.850 -0.399 0.151 0.047 -0.213 -0.141 0.160
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 8 th omega 0.0000 27.2114 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
2 0.000 -2.109 0.813 -0.234 0.098 0.035 -0.173 -0.107 0.118
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 136.0569 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
2 0.000 -0.293 0.265 -0.128 0.049 0.047 -0.123 -0.104 0.067
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 10 th omega 8.6038 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 -8.477 2.325 -0.861 0.647 0.159 -0.608 -0.312 0.561
0.000 -7.815 3.432 -0.476 -0.114 0.261 0.226 -0.308 -0.225
chi0(G,G') at the 11 th omega 19.5194 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 3.752 -1.679 -0.157 0.866 0.342 -0.679 -0.331 0.690
0.000 -9.039 1.050 -0.307 0.069 -0.563 -0.404 0.452 0.370
chi0(G,G') at the 12 th omega 38.4567 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 1.310 -0.138 -0.035 -0.010 0.069 -0.060 -0.114 0.000
0.000 -0.263 0.060 -0.015 0.012 -0.004 -0.012 0.002 0.013
chi0(G,G') at the 13 th omega 100.0000 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 -0.001 0.187 -0.111 0.040 0.050 -0.113 -0.105 0.056
0.000 -0.011 0.003 -0.001 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 14 th omega 8.6038 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 -3.714 1.266 -0.331 0.141 0.021 -0.219 -0.107 0.166
0.000 -2.712 1.019 -0.164 0.052 0.017 -0.037 -0.039 0.038
chi0(G,G') at the 15 th omega 19.5194 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 -0.511 0.161 -0.135 0.082 0.018 -0.166 -0.076 0.113
0.000 -3.317 0.930 -0.191 0.084 -0.039 -0.097 0.010 0.099
No. of calculated frequencies > 15, stop printing
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 67.4953
dielectric constant without local fields = 69.3416
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 24.87 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.015 0.002 -0.002 -0.007 0.007 -0.007 0.007 -0.002 0.002
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.015 0.002 -0.002 -0.007 0.007 -0.007 0.007 -0.002 0.002
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
Upper and lower wings at the 2 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.051 0.054 -0.054 -0.188 0.188 -0.188 0.188 -0.054 0.054
-0.144 -0.072 0.072 0.176 -0.176 0.176 -0.176 0.072 -0.072
1 2 3 4 5 6 7 8 9
-0.051 0.054 -0.054 -0.188 0.188 -0.188 0.188 -0.054 0.054
-0.144 -0.072 0.072 0.176 -0.176 0.176 -0.176 0.072 -0.072
Upper and lower wings at the 3 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.317 0.093 -0.093 -0.115 0.115 -0.115 0.115 -0.093 0.093
-0.065 0.070 -0.070 -0.278 0.278 -0.278 0.278 -0.070 0.070
1 2 3 4 5 6 7 8 9
0.317 0.093 -0.093 -0.115 0.115 -0.115 0.115 -0.093 0.093
-0.065 0.070 -0.070 -0.278 0.278 -0.278 0.278 -0.070 0.070
Upper and lower wings at the 4 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.245 0.006 -0.006 -0.019 0.019 -0.019 0.019 -0.006 0.006
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.245 0.006 -0.006 -0.019 0.019 -0.019 0.019 -0.006 0.006
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 5 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.226 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
1 2 3 4 5 6 7 8 9
0.226 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 6 th omega 0.0000 2.7211 [eV]
1 2 3 4 5 6 7 8 9
0.027 0.004 -0.004 -0.011 0.011 -0.011 0.011 -0.004 0.004
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.027 0.004 -0.004 -0.011 0.011 -0.011 0.011 -0.004 0.004
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
Upper and lower wings at the 7 th omega 0.0000 13.6057 [eV]
1 2 3 4 5 6 7 8 9
0.135 0.007 -0.007 -0.022 0.022 -0.022 0.022 -0.007 0.007
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
1 2 3 4 5 6 7 8 9
0.135 0.007 -0.007 -0.022 0.022 -0.022 0.022 -0.007 0.007
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
Upper and lower wings at the 8 th omega 0.0000 27.2114 [eV]
1 2 3 4 5 6 7 8 9
0.190 0.007 -0.007 -0.022 0.022 -0.022 0.022 -0.007 0.007
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
1 2 3 4 5 6 7 8 9
0.190 0.007 -0.007 -0.022 0.022 -0.022 0.022 -0.007 0.007
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
Upper and lower wings at the 9 th omega 0.0000 136.0569 [eV]
1 2 3 4 5 6 7 8 9
0.222 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
1 2 3 4 5 6 7 8 9
0.222 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
Upper and lower wings at the 10 th omega 8.6038 2.7211 [eV]
1 2 3 4 5 6 7 8 9
-0.039 0.011 -0.011 -0.029 0.029 -0.029 0.029 -0.011 0.011
-0.176 -0.006 0.006 0.022 -0.022 0.022 -0.022 0.006 -0.006
1 2 3 4 5 6 7 8 9
-0.039 0.011 -0.011 -0.029 0.029 -0.029 0.029 -0.011 0.011
-0.176 -0.006 0.006 0.022 -0.022 0.022 -0.022 0.006 -0.006
Upper and lower wings at the 11 th omega 19.5194 2.7211 [eV]
1 2 3 4 5 6 7 8 9
0.326 0.006 -0.006 -0.015 0.015 -0.015 0.015 -0.006 0.006
-0.053 0.004 -0.004 -0.016 0.016 -0.016 0.016 -0.004 0.004
1 2 3 4 5 6 7 8 9
0.326 0.006 -0.006 -0.015 0.015 -0.015 0.015 -0.006 0.006
-0.053 0.004 -0.004 -0.016 0.016 -0.016 0.016 -0.004 0.004
Upper and lower wings at the 12 th omega 38.4567 2.7211 [eV]
1 2 3 4 5 6 7 8 9
0.245 0.006 -0.006 -0.019 0.019 -0.019 0.019 -0.006 0.006
-0.003 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.245 0.006 -0.006 -0.019 0.019 -0.019 0.019 -0.006 0.006
-0.003 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 13 th omega 100.0000 2.7211 [eV]
1 2 3 4 5 6 7 8 9
0.226 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.226 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 14 th omega 8.6038 13.6057 [eV]
1 2 3 4 5 6 7 8 9
0.162 0.008 -0.008 -0.023 0.023 -0.023 0.023 -0.008 0.008
-0.057 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
1 2 3 4 5 6 7 8 9
0.162 0.008 -0.008 -0.023 0.023 -0.023 0.023 -0.008 0.008
-0.057 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 15 th omega 19.5194 13.6057 [eV]
1 2 3 4 5 6 7 8 9
0.228 0.007 -0.007 -0.022 0.022 -0.022 0.022 -0.007 0.007
-0.054 0.001 -0.001 -0.003 0.003 -0.003 0.003 -0.001 0.001
1 2 3 4 5 6 7 8 9
0.228 0.007 -0.007 -0.022 0.022 -0.022 0.022 -0.007 0.007
-0.054 0.001 -0.001 -0.003 0.003 -0.003 0.003 -0.001 0.001
Upper and lower wings at the 16 th omega 38.4567 13.6057 [eV]
1 2 3 4 5 6 7 8 9
0.237 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.013 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.237 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.013 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
Upper and lower wings at the 17 th omega 100.0000 13.6057 [eV]
1 2 3 4 5 6 7 8 9
0.226 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.226 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 18 th omega 8.6038 27.2114 [eV]
1 2 3 4 5 6 7 8 9
0.196 0.007 -0.007 -0.022 0.022 -0.022 0.022 -0.007 0.007
-0.016 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.196 0.007 -0.007 -0.022 0.022 -0.022 0.022 -0.007 0.007
-0.016 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 19 th omega 19.5194 27.2114 [eV]
1 2 3 4 5 6 7 8 9
0.213 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
-0.022 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.213 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
-0.022 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
Upper and lower wings at the 20 th omega 38.4567 27.2114 [eV]
1 2 3 4 5 6 7 8 9
0.227 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.013 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.227 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.013 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
Upper and lower wings at the 21 th omega 100.0000 27.2114 [eV]
1 2 3 4 5 6 7 8 9
0.226 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.226 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 22 th omega 8.6038 136.0569 [eV]
1 2 3 4 5 6 7 8 9
0.222 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.222 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 23 th omega 19.5194 136.0569 [eV]
1 2 3 4 5 6 7 8 9
0.222 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.222 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 24 th omega 38.4567 136.0569 [eV]
1 2 3 4 5 6 7 8 9
0.222 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.222 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 25 th omega 100.0000 136.0569 [eV]
1 2 3 4 5 6 7 8 9
0.223 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.223 0.007 -0.007 -0.021 0.021 -0.021 0.021 -0.007 0.007
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.401 -2.275 6.529 -2.903 -5.135 2.865 5.194 -3.003 -5.364
-0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
2 -2.275 -10.789 6.809 0.075 -0.458 -0.137 0.570 -0.109 -0.629
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.712 -3.172 -3.886 -4.841 -7.314 4.845 7.525 -5.026 -7.795
-3.123 -0.699 1.309 -0.862 -0.758 0.865 0.768 -0.867 -0.772
2 -3.172 -9.646 4.840 -1.196 0.245 1.165 0.051 -1.482 -0.120
-0.699 -0.808 1.216 -0.189 0.054 0.191 -0.043 -0.194 0.043
chi0(G,G') at the 3 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.372 2.348 -0.749 0.718 1.872 -0.334 -1.727 1.038 2.019
-0.302 0.391 -0.126 0.519 -0.654 -0.598 0.658 0.458 -0.661
2 2.348 8.082 -0.930 -3.032 2.724 5.166 -2.254 -0.481 3.155
0.391 -13.815 0.965 -5.007 6.971 4.413 -7.046 -5.612 6.874
chi0(G,G') at the 4 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.650 0.226 -0.055 0.146 0.104 -0.129 -0.107 0.161 0.131
-0.009 -0.003 0.003 -0.002 -0.003 0.002 0.003 -0.002 -0.003
2 0.226 1.009 -0.193 -0.023 -0.123 0.052 0.114 0.023 -0.100
-0.003 -0.010 0.003 0.000 0.001 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 5 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.029 -0.016 0.109 0.019 -0.119 -0.017 0.119 0.021 -0.116
-0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.016 0.105 0.019 -0.003 -0.065 0.006 0.064 0.003 -0.062
-0.000 -0.001 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 6 th omega 0.0000 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 -11.003 -2.486 4.671 -2.536 -3.080 2.497 3.135 -2.632 -3.298
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
2 -2.486 -7.618 4.504 -0.224 -0.052 0.161 0.157 -0.402 -0.215
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 -3.641 -1.099 1.201 -0.760 -1.198 0.727 1.214 -0.809 -1.301
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
2 -1.099 -2.951 1.230 -0.033 -0.026 -0.018 0.069 -0.141 -0.105
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 8 th omega 0.0000 27.2114 [eV]
1 2 3 4 5 6 7 8 9
1 -1.359 -0.444 0.467 -0.252 -0.540 0.235 0.545 -0.272 -0.580
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
2 -0.444 -1.236 0.444 0.004 -0.028 -0.031 0.042 -0.046 -0.059
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 136.0569 [eV]
1 2 3 4 5 6 7 8 9
1 -0.193 -0.071 0.151 -0.013 -0.173 0.012 0.173 -0.014 -0.174
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
2 -0.071 -0.085 0.070 0.000 -0.056 -0.002 0.057 -0.003 -0.058
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 10 th omega 8.6038 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 -5.773 -2.226 -0.248 -1.082 -2.649 1.036 2.722 -1.213 -2.951
-10.104 -2.600 3.784 -2.435 -2.279 2.464 2.383 -2.499 -2.466
2 -2.226 -5.447 1.385 -0.162 -0.180 0.090 0.325 -0.389 -0.402
-2.600 -4.766 3.913 -0.397 0.065 0.419 0.067 -0.473 -0.077
chi0(G,G') at the 11 th omega 19.5194 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 3.456 0.960 -0.644 0.764 1.213 -0.716 -1.183 0.830 1.339
-1.844 -1.135 0.269 -0.143 -0.725 0.002 0.733 -0.204 -0.802
2 0.960 1.485 -0.822 0.091 0.753 -0.115 -0.761 0.173 0.830
-1.135 -6.484 0.555 0.257 0.435 -0.577 -0.424 -0.163 0.325
chi0(G,G') at the 12 th omega 38.4567 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 0.635 0.220 -0.052 0.143 0.099 -0.127 -0.102 0.158 0.126
-0.121 -0.045 0.028 -0.022 -0.040 0.019 0.040 -0.024 -0.044
2 0.220 0.982 -0.189 -0.022 -0.121 0.050 0.111 0.023 -0.098
-0.045 -0.181 0.038 0.005 0.015 -0.011 -0.013 -0.003 0.011
chi0(G,G') at the 13 th omega 100.0000 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 -0.029 -0.016 0.109 0.019 -0.119 -0.017 0.119 0.021 -0.116
-0.006 -0.002 0.001 -0.001 -0.002 0.001 0.002 -0.001 -0.002
2 -0.016 0.105 0.019 -0.003 -0.065 0.006 0.064 0.003 -0.062
-0.002 -0.007 0.002 0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 14 th omega 8.6038 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 -2.320 -0.768 0.681 -0.441 -0.870 0.408 0.877 -0.478 -0.944
-2.276 -0.654 0.715 -0.508 -0.662 0.493 0.674 -0.537 -0.726
2 -0.768 -2.233 0.726 0.012 -0.014 -0.063 0.041 -0.082 -0.072
-0.654 -1.651 0.775 -0.042 -0.011 0.021 0.039 -0.096 -0.058
chi0(G,G') at the 15 th omega 19.5194 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 0.102 -0.034 0.026 0.076 -0.102 -0.086 0.100 0.076 -0.099
-1.935 -0.646 0.478 -0.381 -0.640 0.347 0.645 -0.415 -0.706
2 -0.034 -0.322 -0.038 0.041 0.019 -0.061 -0.022 0.019 0.018
-0.646 -2.099 0.594 0.023 0.053 -0.076 -0.030 -0.069 -0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 48.99 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -20.184 -6.907 0.178 0.135 -6.894 -0.134 6.889 -6.904 0.178
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -6.907 -13.596 5.254 0.241 -2.301 -0.507 2.393 -1.217 1.618
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 33.998 3.915 1.929 1.859 3.936 -1.858 -3.943 3.919 1.928
-33.927 -5.989 -4.090 -4.091 -5.988 4.091 5.988 -5.989 -4.090
2 3.915 1.742 0.541 1.114 -1.573 -1.526 1.752 -3.196 1.806
-5.989 -10.908 2.124 -1.990 0.997 1.983 -0.993 3.275 -1.614
chi0(G,G') at the 3 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.398 1.873 0.790 0.837 1.862 -0.828 -1.848 1.866 0.785
-0.164 -0.101 0.026 0.025 -0.101 -0.027 0.100 -0.100 0.027
2 1.873 2.675 2.222 0.214 0.915 -1.148 -0.430 1.364 -0.364
-0.101 -2.172 -0.747 0.200 0.306 -0.273 -0.285 0.824 0.123
chi0(G,G') at the 4 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.840 0.200 0.177 0.183 0.198 -0.183 -0.198 0.200 0.177
-0.011 -0.003 -0.001 -0.001 -0.003 0.001 0.003 -0.003 -0.001
2 0.200 1.403 -0.059 0.105 -0.323 -0.033 0.308 0.215 0.037
-0.003 -0.012 0.002 -0.001 0.000 0.000 -0.000 0.001 0.000
chi0(G,G') at the 5 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.002 -0.073 0.083 0.084 -0.073 -0.084 0.073 -0.073 0.083
-0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.073 0.370 0.072 0.037 -0.277 -0.029 0.275 0.281 0.065
-0.000 -0.001 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 6 th omega 0.0000 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 -13.804 -3.603 -1.567 -1.609 -3.590 1.609 3.586 -3.600 -1.568
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -3.603 -8.451 2.288 -0.606 -0.512 0.348 0.600 0.411 -0.035
0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 -4.375 -1.362 -0.487 -0.509 -1.355 0.509 1.353 -1.360 -0.487
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -1.362 -3.100 0.745 -0.244 -0.307 0.089 0.350 0.386 0.060
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 8 th omega 0.0000 27.2114 [eV]
1 2 3 4 5 6 7 8 9
1 -1.621 -0.575 -0.118 -0.127 -0.572 0.127 0.571 -0.575 -0.118
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -0.575 -1.151 0.323 -0.079 -0.264 0.006 0.282 0.345 0.086
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 136.0569 [eV]
1 2 3 4 5 6 7 8 9
1 -0.200 -0.137 0.059 0.059 -0.137 -0.059 0.137 -0.137 0.059
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -0.137 0.154 0.103 0.022 -0.272 -0.026 0.273 0.292 0.070
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 10 th omega 8.6038 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 -6.733 -2.560 -1.197 -1.255 -2.543 1.255 2.537 -2.557 -1.197
-11.176 -2.755 -1.721 -1.743 -2.748 1.743 2.746 -2.754 -1.721
2 -2.560 -6.074 1.534 -0.524 -0.474 0.188 0.600 0.070 -0.030
-2.755 -5.360 1.790 -0.554 -0.186 0.441 0.254 0.198 -0.690
chi0(G,G') at the 11 th omega 19.5194 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 4.362 1.359 0.644 0.678 1.348 -0.679 -1.344 1.357 0.644
-2.445 -1.029 -0.075 -0.096 -1.023 0.094 1.019 -1.027 -0.074
2 1.359 1.664 -0.726 0.405 0.367 -0.562 -0.294 1.117 -0.011
-1.029 -6.401 0.290 -0.292 0.409 -0.161 -0.386 0.972 0.503
chi0(G,G') at the 12 th omega 38.4567 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 0.822 0.194 0.175 0.181 0.192 -0.181 -0.191 0.194 0.175
-0.150 -0.050 -0.016 -0.017 -0.049 0.017 0.049 -0.050 -0.016
2 0.194 1.372 -0.056 0.104 -0.320 -0.034 0.306 0.217 0.038
-0.050 -0.209 0.023 -0.013 0.013 -0.001 -0.010 0.015 0.006
chi0(G,G') at the 13 th omega 100.0000 2.7211 [eV]
1 2 3 4 5 6 7 8 9
1 0.001 -0.073 0.083 0.084 -0.073 -0.084 0.073 -0.073 0.083
-0.007 -0.002 -0.001 -0.001 -0.002 0.001 0.002 -0.002 -0.001
2 -0.073 0.369 0.072 0.037 -0.277 -0.029 0.275 0.281 0.065
-0.002 -0.008 0.001 -0.001 0.000 0.000 -0.000 0.000 0.000
chi0(G,G') at the 14 th omega 8.6038 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 -2.791 -0.957 -0.264 -0.282 -0.952 0.282 0.950 -0.956 -0.264
-2.733 -0.784 -0.374 -0.387 -0.780 0.387 0.778 -0.783 -0.374
2 -0.957 -2.282 0.509 -0.169 -0.265 0.034 0.297 0.378 0.110
-0.784 -1.878 0.421 -0.164 -0.053 0.087 0.079 0.026 -0.033
chi0(G,G') at the 15 th omega 19.5194 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 0.129 -0.070 0.128 0.128 -0.070 -0.128 0.070 -0.070 0.128
-2.375 -0.760 -0.285 -0.300 -0.755 0.300 0.753 -0.759 -0.285
2 -0.070 -0.110 0.051 0.025 -0.195 -0.064 0.198 0.368 0.113
-0.760 -2.367 0.370 -0.181 0.020 0.051 0.009 0.104 0.055
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 46.24 [%]
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0262554600E+01 1.0262554600E+01 1.0262554600E+01 Bohr
amu 2.80855000E+01
cd_customnimfrqs1 0
cd_customnimfrqs2 0
cd_customnimfrqs3 4
cd_full_grid 1
cd_halfway_freq1 3.6749308830E+00 Hartree
cd_halfway_freq2 3.6749308830E+00 Hartree
cd_halfway_freq3 9.1873313495E-01 Hartree
cd_imfrqs3 0.10000 0.50000 1.00000 5.00000 Hartree
cd_max_freq1 3.6749308830E+01 Hartree
cd_max_freq2 3.6749308830E+01 Hartree
cd_max_freq3 3.6749325398E+00 Hartree
diemac 1.20000000E+01
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 1.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 1
etotal1 -8.7675537729E+00
etotal3 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 1
getwfk3 2
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 2
gw_frqre_tangrid1 0
gw_frqre_tangrid2 0
gw_frqre_tangrid3 1
iscf1 7
iscf2 -2
iscf3 7
istwfk1 2 3 7
istwfk2 1 1 1
istwfk3 1 1 1
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.45134439E+01
P mkmem 3
natom 2
nband1 5
nband2 18
nband3 12
nbdbuf1 0
nbdbuf2 4
nbdbuf3 0
ndtset 3
nfreqim1 -1
nfreqim2 -1
nfreqim3 4
nfreqre1 -1
nfreqre2 -1
nfreqre3 5
ngfft 18 18 18
nkpt 3
nomegasf1 100
nomegasf2 100
nomegasf3 250
npweps1 0
npweps2 0
npweps3 15
npwwfn1 0
npwwfn2 0
npwwfn3 181
nstep1 15
nstep2 12
nstep3 30
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
spmeth1 0
spmeth2 0
spmeth3 1
strten1 -2.0837464221E-04 -2.0837464221E-04 -2.0837464221E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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 0.0000000 0.0000000 0.0000000
-0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 -0.0000000
0.5000000 -0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000
0.0000000 -0.0000000 0.5000000 -0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 -0.0000000 0.5000000 -0.0000000
0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000
0.0000000 0.5000000 0.0000000 -0.0000000 0.5000000 0.0000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
-0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
-0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 -0.0000000
0.5000000 -0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000
0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 -0.0000000
0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
0.5000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 -0.0000000 0.5000000 -0.0000000 0.0000000 0.5000000
0.5000000 -0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000
tolvrs1 1.00000000E-16
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-16
tolwfr3 0.00000000E+00
typat 1 1
wtk 0.12500 0.50000 0.37500
xangst -6.7883874953E-01 -6.7883874953E-01 -6.7883874953E-01
6.7883874953E-01 6.7883874953E-01 6.7883874953E-01
xcart -1.2828193250E+00 -1.2828193250E+00 -1.2828193250E+00
1.2828193250E+00 1.2828193250E+00 1.2828193250E+00
xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-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= 0.9 wall= 1.9
================================================================================
Calculation completed.
.Delivered 12 WARNINGs and 17 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.9 wall= 1.9
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