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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/v4_t88/t88.abi
- output file -> t88.abo
- root for input files -> t88i
- root for output files -> t88o
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 = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 35 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 3.317 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.856 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 = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.646 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.246 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 = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.646 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.246 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
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 = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.646 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.246 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
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 = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.646 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.246 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 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
amu 2.80855000E+01
awtr1 1
awtr2 0
awtr3 1
awtr4 0
awtr5 1
bdgw 1 8 1 8 1 8 1 8
1 8 1 8 1 8 1 8
ecut 6.00000000E+00 Hartree
ecuteps 1.49923969E+00 Hartree
ecutsigx 1.49923969E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
- fftalg 512
getqps1 0
getqps2 0
getqps3 0
getqps4 3
getqps5 3
getscr1 0
getscr2 0
getscr3 2
getscr4 0
getscr5 4
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
gwcalctyp1 0
gwcalctyp2 28
gwcalctyp3 28
gwcalctyp4 28
gwcalctyp5 28
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 6
gw_icutcoul5 3
istwfk 1 0 1 0 0 0 1 0
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90281476E+01
P mkmem 8
natom 2
nband1 35
nband2 10
nband3 10
nband4 10
nband5 10
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
ndtset 5
ngfft 18 18 18
nkpt 8
nkptgw 8
npweps1 0
npweps2 27
npweps3 27
npweps4 27
npweps5 27
npwsigx1 0
npwsigx2 27
npwsigx3 27
npwsigx4 27
npwsigx5 27
npwwfn1 0
npwwfn2 181
npwwfn3 181
npwwfn4 181
npwwfn5 181
nstep 100
nsym 24
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 3
optdriver5 4
rhoqpmix 5.00000000E-01
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
symchi1 1
symchi2 0
symchi3 1
symchi4 0
symchi5 1
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symsigma 0
tolwfr1 1.00000000E-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
typat 1 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657500000E+00 2.5657500000E+00 2.5657500000E+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.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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)= 2.25636
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= 7.636752 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 188.297 188.215
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.8533754518124 -8.853E+00 2.905E-03 4.333E+00
ETOT 2 -8.8580366447480 -4.661E-03 3.152E-07 1.873E-01
ETOT 3 -8.8581684403963 -1.318E-04 1.965E-05 3.868E-03
ETOT 4 -8.8581701361461 -1.696E-06 6.078E-07 1.008E-05
ETOT 5 -8.8581701420546 -5.909E-09 2.150E-09 1.441E-08
ETOT 6 -8.8581701420636 -9.010E-12 9.865E-11 8.078E-10
At SCF step 6 max residual= 9.87E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91716345E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.91716345E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.91716345E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315000, 5.1315000, ]
- [ 5.1315000, 0.0000000, 5.1315000, ]
- [ 5.1315000, 5.1315000, 0.0000000, ]
lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7024832E+02
convergence: {deltae: -9.010E-12, res2: 8.078E-10, residm: 9.865E-11, diffor: null, }
etotal : -8.85817014E+00
entropy : 0.00000000E+00
fermie : 2.14966266E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.91716345E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.91716345E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.91716345E-05, ]
pressure_GPa: -2.9177E+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
- [ -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 1.68057869
2 2.00000 1.81337721
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.210E-13; max= 98.654E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35773642293979 1.35773642293979 1.35773642293979
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= 10.263000000000 10.263000000000 10.263000000000 bohr
= 5.430945691759 5.430945691759 5.430945691759 angstroms
prteigrs : about to open file t88o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.21497 Average Vxc (hartree)= -0.35216
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 35, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.22646 0.21497 0.21497 0.21497 0.30762 0.30762 0.30762 0.32949
0.49316 0.50913 0.50913 0.62361 0.62361 0.62361 0.76334 1.08297
1.08297 1.08297 1.13598 1.13598 1.14805 1.14805 1.14805 1.29629
1.29629 1.29629 1.50416 1.55347 1.55347 1.55347 1.67906 1.67906
1.72737 1.72771 1.72936
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 5.84953 Average Vxc (eV)= -9.58281
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 35, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-6.16233 5.84953 5.84953 5.84953 8.37088 8.37088 8.37088 8.96590
13.41946 13.85410 13.85410 16.96919 16.96919 16.96919 20.77165 29.46922
29.46922 29.46922 30.91150 30.91150 31.23993 31.23993 31.23993 35.27390
35.27390 35.27390 40.93028 42.27207 42.27207 42.27207 45.68956 45.68956
47.00416 47.01347 47.05815
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 : 3.01335504635617E+00
hartree : 5.52776004577695E-01
xc : -3.53505956962219E+00
Ewald energy : -8.39800922793231E+00
psp_core : 8.48919894711432E-02
local_psp : -2.49365835381228E+00
non_local_psp : 1.91753396889817E+00
total_energy : -8.85817014206359E+00
total_energy_eV : -2.41043068032883E+02
band_energy : 2.24819432353201E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91716345E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.91716345E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.91716345E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.9177E+00 GPa]
- sigma(1 1)= 2.91772973E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.91772973E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.91772973E+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: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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: 28, }
...
mkfilename : getwfk/=0, take file _WFK 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)
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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 : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 24 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 24 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 15x 15x 15
total number of points = 3375
rdqps: reading QP wavefunctions of the previous step
looking for file t88i_DS2_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.659660E+01
--------------------------------------------------------------------------------
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 0.000 -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 -11.874 -0.152 -0.173 -0.131 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -5.042 -0.204 -0.225 -0.183
chi0(G,G') at the 2 th omega 0.0000 16.5966 [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 -3.226 0.066 0.062 0.070 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 -1.120 -0.047 -0.051 -0.044
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 24.1931
dielectric constant without local fields = 25.7878
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 17.79 [%]
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
0.041 0.004 -0.012 0.012 -0.004 -0.004 0.012 -0.012 0.004
-0.000 0.004 -0.012 0.012 -0.004 0.004 -0.012 0.012 -0.004
1 2 3 4 5 6 7 8 9
0.041 0.004 -0.012 0.012 -0.004 -0.004 0.012 -0.012 0.004
-0.000 -0.004 0.012 -0.012 0.004 -0.004 0.012 -0.012 0.004
Upper and lower wings at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
0.490 0.007 -0.022 0.022 -0.007 -0.007 0.022 -0.022 0.007
0.000 0.007 -0.022 0.022 -0.007 0.007 -0.022 0.022 -0.007
1 2 3 4 5 6 7 8 9
0.490 0.007 -0.022 0.022 -0.007 -0.007 0.022 -0.022 0.007
0.000 -0.007 0.022 -0.022 0.007 -0.007 0.022 -0.022 0.007
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.250000, 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 -8.430 -1.488 -0.946 -0.949 -0.943 2.443 -1.813 -1.802 -1.823
0.000 -1.488 -0.946 -0.949 -0.943 -2.443 1.813 1.802 1.823
2 -1.488 -9.908 -0.522 -0.526 -0.519 0.000 -0.000 -0.000 -0.000
1.488 0.000 -0.000 -0.000 -0.000 -4.421 0.117 0.106 0.129
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -1.039 -0.371 -0.071 -0.072 -0.070 0.376 -0.265 -0.263 -0.267
-0.000 -0.371 -0.071 -0.072 -0.070 -0.376 0.265 0.263 0.267
2 -0.371 -2.674 0.021 0.021 0.022 0.000 -0.000 -0.000 -0.000
0.371 -0.000 -0.000 -0.000 -0.000 -1.062 0.018 0.016 0.021
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 67.20 [%]
--------------------------------------------------------------------------------
q-point number 3 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 -13.004 -1.616 -1.991 -1.994 -1.988 3.015 -2.167 -2.152 -2.182
0.000 -1.616 -1.991 -1.994 -1.988 -3.015 2.167 2.152 2.182
2 -1.616 -7.588 0.262 0.261 0.264 0.000 -0.000 -0.000 -0.000
1.616 0.000 -0.000 -0.000 -0.000 -4.010 0.275 0.267 0.283
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -2.777 -0.521 -0.380 -0.380 -0.379 0.550 -0.492 -0.488 -0.495
0.000 -0.521 -0.380 -0.380 -0.379 -0.550 0.492 0.488 0.495
2 -0.521 -1.886 0.067 0.067 0.068 0.000 -0.000 -0.000 -0.000
0.521 -0.000 0.000 0.000 0.000 -0.817 0.015 0.013 0.016
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 45.40 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.250000, 0.250000, 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 -10.719 -2.124 -0.250 -0.250 -2.124 -0.250 -2.124 -2.124 -0.250
0.000 -2.124 -0.250 -0.250 -2.124 0.250 2.124 2.124 0.250
2 -2.124 -10.614 -0.449 -0.470 -0.572 0.000 -0.000 -0.000 -0.000
2.124 0.000 -0.000 -0.000 -0.000 -3.450 0.261 0.257 -0.217
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -1.326 -0.355 0.020 0.020 -0.355 0.020 -0.355 -0.355 0.020
0.000 -0.355 0.020 0.020 -0.355 -0.020 0.355 0.355 -0.020
2 -0.355 -2.771 0.021 0.015 0.020 0.000 -0.000 -0.000 -0.000
0.355 -0.000 -0.000 -0.000 0.000 -0.920 0.011 0.010 -0.009
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 61.51 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000, 0.250000, 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 -15.037 -2.039 -1.665 -1.670 -2.347 0.379 -2.441 -2.438 -1.604
0.000 -2.039 -1.665 -1.670 -2.347 -0.379 2.441 2.438 1.604
2 -2.039 -8.257 -0.032 -0.037 -0.033 0.000 -0.000 -0.000 -0.000
2.039 0.000 -0.000 -0.000 0.000 -3.192 0.365 0.362 -0.002
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -2.646 -0.501 -0.232 -0.233 -0.488 0.221 -0.489 -0.488 -0.413
-0.000 -0.501 -0.232 -0.233 -0.488 -0.221 0.489 0.488 0.413
2 -0.501 -2.069 0.039 0.038 0.075 0.000 -0.000 -0.000 -0.000
0.501 -0.000 0.000 0.000 0.000 -0.765 0.005 0.004 0.021
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 42.68 [%]
--------------------------------------------------------------------------------
q-point number 6 q = (-0.250000, 0.250000, 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 -13.941 0.233 -2.243 -2.237 -2.067 -2.067 -2.237 -2.243 0.233
0.000 0.233 -2.243 -2.237 -2.067 2.067 2.237 2.243 -0.233
2 0.233 -14.788 0.880 0.860 -0.125 0.000 -0.000 -0.000 0.000
-0.233 0.000 0.000 0.000 0.000 -3.307 -0.080 -0.079 -1.796
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -2.189 0.177 -0.382 -0.380 -0.471 -0.471 -0.380 -0.382 0.177
0.000 0.177 -0.382 -0.380 -0.471 0.471 0.380 0.382 -0.177
2 0.177 -3.360 0.108 0.101 0.024 0.000 -0.000 -0.000 0.000
-0.177 0.000 0.000 0.000 0.000 -0.832 -0.077 -0.077 -0.185
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 47.73 [%]
--------------------------------------------------------------------------------
q-point number 7 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 -15.569 -2.334 -1.350 -1.350 -2.334 -1.350 -2.334 -2.334 -1.350
0.000 -2.334 -1.350 -1.350 -2.334 1.350 2.334 2.334 1.350
2 -2.334 -8.516 0.040 0.020 0.060 0.000 -0.000 -0.000 -0.000
2.334 0.000 -0.000 -0.000 -0.000 -2.154 0.355 0.354 -0.175
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -3.172 -0.531 -0.306 -0.306 -0.531 -0.306 -0.531 -0.531 -0.306
0.000 -0.531 -0.306 -0.306 -0.531 0.306 0.531 0.531 0.306
2 -0.531 -2.103 0.014 0.008 0.088 -0.000 -0.000 -0.000 -0.000
0.531 -0.000 -0.000 -0.000 0.000 -0.498 -0.006 -0.006 0.002
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 39.54 [%]
--------------------------------------------------------------------------------
q-point number 8 q = (-0.250000, 0.500000, 0.250000) [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 -16.131 -1.564 -2.347 -2.098 -2.057 -2.057 -2.098 -2.347 -1.564
0.000 -1.564 -2.347 -2.098 -2.057 2.057 2.098 2.347 1.564
2 -1.564 -16.090 -0.163 1.835 -0.241 -0.000 -0.000 -0.000 0.000
1.564 0.000 0.000 0.000 0.000 -2.361 0.000 0.111 0.000
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -3.293 -0.165 -0.531 -0.482 -0.503 -0.503 -0.482 -0.531 -0.165
0.000 -0.165 -0.531 -0.482 -0.503 0.503 0.482 0.531 0.165
2 -0.165 -3.278 -0.077 0.161 0.026 -0.000 -0.000 -0.000 0.000
0.165 0.000 0.000 -0.000 -0.000 -0.461 -0.000 -0.027 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 38.56 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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: 4, gwcalctyp: 28, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR 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)
SIGMA: Calculation of the GW corrections
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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 : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 24 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 24 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 15x 15x 15
total number of points = 3375
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t88i_DS3_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = 2.24819432353201E-01
QP Hartree energy [Ha] = 5.52776004577694E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5213 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.6087 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
MODEL GW with PLASMON POLE MODEL 1
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 181
number of bands 10
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 8
number of q-points in IBZ 8
number of symmetry operations 24
number of k-points in BZ 64
number of q-points in BZ 64
number of frequencies for dSigma/dE 1
frequency step for dSigma/dE [eV] 0.00
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 181
number of bands 10
number of q-points in IBZ 8
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.521
QP_gap : 3.282
Delta_QP_KS: 0.761
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -6.162 -10.405 -6.162 4.243 -16.870 9.457 1.000 0.000 -7.413 2.993 -3.170 -3.170
2 5.850 -11.214 5.850 17.063 -11.903 2.345 1.000 0.000 -9.558 1.655 7.505 7.501
3 5.850 -11.214 5.850 17.063 -11.906 2.346 1.000 0.000 -9.559 1.654 7.504 7.503
4 5.850 -11.214 5.850 17.063 -11.908 2.347 1.000 0.000 -9.561 1.653 7.502 7.506
5 8.371 -10.022 8.371 18.392 -5.193 -2.415 1.000 0.000 -7.608 2.413 10.784 10.784
6 8.371 -10.022 8.371 18.392 -5.193 -2.415 1.000 0.000 -7.608 2.413 10.784 10.785
7 8.371 -10.022 8.371 18.392 -5.193 -2.415 1.000 0.000 -7.608 2.413 10.784 10.785
8 8.966 -10.782 8.966 19.748 -5.175 -2.797 1.000 0.000 -7.972 2.810 11.776 11.777
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.250, 0.000, 0.000, ]
spin : 1
KS_gap : 2.662
QP_gap : 3.593
Delta_QP_KS: 0.931
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -5.353 -10.474 -5.353 5.120 -16.599 7.971 1.000 0.000 -8.627 1.846 -3.507 -3.510
2 1.876 -10.593 1.876 12.469 -12.953 3.342 1.000 0.000 -9.611 0.981 2.858 2.856
3 5.070 -10.991 5.070 16.060 -11.961 2.417 1.000 0.000 -9.544 1.447 6.517 6.505
4 5.070 -10.991 5.070 16.060 -11.979 2.425 1.000 0.000 -9.554 1.437 6.506 6.517
5 7.732 -10.081 7.732 17.813 -5.275 -2.438 1.000 0.000 -7.713 2.368 10.100 10.101
6 9.336 -10.066 9.336 19.401 -4.936 -2.575 1.000 0.000 -7.511 2.555 11.891 11.884
7 9.336 -10.066 9.336 19.401 -4.923 -2.571 1.000 0.000 -7.494 2.572 11.907 11.914
8 12.525 -10.390 12.525 22.915 -4.113 -3.007 1.000 0.000 -7.120 3.270 15.795 15.798
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 2.634
QP_gap : 3.595
Delta_QP_KS: 0.961
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.787 -10.756 -3.787 6.969 -16.208 6.961 1.000 0.000 -9.247 1.509 -2.278 -2.279
2 -1.195 -10.164 -1.195 8.969 -14.181 4.804 1.000 0.000 -9.377 0.787 -0.408 -0.411
3 4.621 -10.966 4.621 15.587 -12.252 2.609 1.000 0.000 -9.643 1.323 5.944 5.944
4 4.621 -10.966 4.621 15.587 -12.258 2.616 1.000 0.000 -9.643 1.323 5.944 5.944
5 7.255 -10.073 7.255 17.328 -5.409 -2.380 1.000 0.000 -7.789 2.284 9.539 9.543
6 9.185 -9.673 9.185 18.858 -4.577 -2.632 1.000 0.000 -7.209 2.464 11.650 11.649
7 9.185 -9.673 9.185 18.858 -4.582 -2.627 1.000 0.000 -7.209 2.464 11.649 11.650
8 13.330 -7.980 13.330 21.310 -2.096 -3.291 1.000 0.000 -5.387 2.593 15.923 15.924
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 2.980
QP_gap : 3.805
Delta_QP_KS: 0.825
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -5.067 -10.487 -5.067 5.420 -16.492 8.319 1.000 0.000 -8.173 2.313 -2.753 -2.757
2 2.327 -11.068 2.327 13.395 -13.194 3.278 1.000 0.000 -9.916 1.152 3.479 3.478
3 3.915 -10.655 3.915 14.570 -12.110 2.663 1.000 0.000 -9.447 1.208 5.123 5.123
4 3.915 -10.655 3.915 14.570 -12.106 2.663 1.000 0.000 -9.442 1.213 5.128 5.127
5 6.895 -9.413 6.895 16.308 -5.083 -2.292 1.000 0.000 -7.375 2.038 8.933 8.938
6 8.905 -9.218 8.905 18.122 -4.175 -2.673 1.000 0.000 -6.848 2.370 11.275 11.276
7 11.603 -10.546 11.603 22.149 -4.633 -2.897 1.000 0.000 -7.530 3.016 14.619 14.619
8 11.603 -10.546 11.603 22.149 -4.633 -2.895 1.000 0.000 -7.528 3.018 14.621 14.622
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.250, 0.000, ]
spin : 1
KS_gap : 3.683
QP_gap : 4.634
Delta_QP_KS: 0.951
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.421 -10.699 -3.421 7.277 -15.965 6.534 1.000 0.000 -9.431 1.268 -2.154 -2.156
2 -0.573 -10.672 -0.573 10.098 -14.449 4.640 1.000 0.000 -9.808 0.864 0.290 0.285
3 2.242 -10.190 2.242 12.432 -12.194 2.963 1.000 0.000 -9.231 0.959 3.201 3.203
4 3.596 -10.651 3.596 14.246 -12.329 2.808 1.000 0.000 -9.521 1.129 4.725 4.725
5 7.279 -9.273 7.279 16.552 -4.768 -2.424 1.000 0.000 -7.193 2.080 9.359 9.360
6 10.247 -9.646 10.247 19.893 -4.274 -2.771 1.000 0.000 -7.045 2.601 12.847 12.848
7 11.488 -10.359 11.488 21.847 -4.503 -2.929 1.000 0.000 -7.432 2.927 14.415 14.419
8 11.780 -10.087 11.780 21.866 -4.177 -3.034 1.000 0.000 -7.211 2.876 14.655 14.656
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 3.721
QP_gap : 4.741
Delta_QP_KS: 1.020
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -4.104 -10.611 -4.104 6.507 -16.196 7.120 1.000 0.000 -9.076 1.535 -2.569 -2.572
2 0.328 -10.801 0.328 11.129 -14.049 4.208 1.000 0.000 -9.841 0.960 1.288 1.286
3 2.018 -10.037 2.018 12.054 -12.126 3.010 1.000 0.000 -9.116 0.920 2.938 2.939
4 4.488 -10.876 4.488 15.364 -12.086 2.542 1.000 0.000 -9.544 1.331 5.819 5.819
5 8.209 -9.605 8.209 17.814 -4.716 -2.538 1.000 0.000 -7.253 2.352 10.560 10.556
6 10.603 -10.096 10.603 20.699 -4.404 -3.018 1.000 0.000 -7.422 2.675 13.277 13.277
7 10.924 -10.206 10.924 21.130 -4.833 -2.551 1.000 0.000 -7.384 2.822 13.747 13.749
8 11.813 -9.875 11.813 21.688 -3.841 -3.135 1.000 0.000 -6.976 2.899 14.712 14.719
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 3.519
QP_gap : 4.431
Delta_QP_KS: 0.912
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -1.997 -10.756 -1.997 8.759 -15.310 5.520 1.000 0.000 -9.790 0.966 -1.031 -1.038
2 -1.997 -10.756 -1.997 8.759 -15.310 5.520 1.000 0.000 -9.790 0.966 -1.031 -1.028
3 2.939 -10.534 2.939 13.473 -12.586 3.038 1.000 0.000 -9.547 0.987 3.926 3.925
4 2.939 -10.534 2.939 13.473 -12.586 3.038 1.000 0.000 -9.547 0.987 3.926 3.926
5 6.458 -9.062 6.458 15.520 -4.816 -2.347 1.000 0.000 -7.163 1.899 8.357 8.358
6 6.458 -9.062 6.458 15.520 -4.816 -2.347 1.000 0.000 -7.163 1.899 8.357 8.360
7 15.778 -10.536 15.778 26.314 -3.067 -4.173 1.000 0.000 -7.241 3.295 19.073 19.073
8 15.778 -10.536 15.778 26.314 -3.067 -4.174 1.000 0.000 -7.241 3.295 19.073 19.073
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 8.176
QP_gap : 9.780
Delta_QP_KS: 1.604
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -1.837 -10.874 -1.837 9.038 -15.357 5.489 1.000 0.000 -9.868 1.006 -0.831 -0.846
2 -1.837 -10.874 -1.837 9.038 -15.357 5.489 1.000 0.000 -9.868 1.006 -0.831 -0.818
3 1.909 -9.965 1.909 11.874 -12.137 3.037 1.000 0.000 -9.101 0.864 2.773 2.763
4 1.909 -9.965 1.909 11.874 -12.137 3.037 1.000 0.000 -9.101 0.864 2.773 2.782
5 10.086 -9.596 10.086 19.682 -4.500 -2.629 1.000 0.000 -7.128 2.468 12.554 12.538
6 10.086 -9.596 10.086 19.682 -4.500 -2.629 1.000 0.000 -7.128 2.468 12.554 12.569
7 10.742 -10.044 10.742 20.786 -4.248 -3.057 1.000 0.000 -7.305 2.739 13.482 13.470
8 10.742 -10.044 10.742 20.786 -4.248 -3.057 1.000 0.000 -7.305 2.739 13.482 13.497
...
New Fermi energy : 2.915025E-01 Ha , 7.932187E+00 eV
New Exchange energy : -2.005591E+00 Ha , -5.457489E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 3.2781 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.8525 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
writing QP data on file : t88o_DS3_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 2.993 -0.083) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( 3.270 0.001) for band index: 8
. kptgw no: 3; Maximum DeltaE = ( 2.593 0.005) for band index: 8
. kptgw no: 4; Maximum DeltaE = ( 3.018 0.001) for band index: 8
. kptgw no: 5; Maximum DeltaE = ( 2.927 0.000) for band index: 7
. kptgw no: 6; Maximum DeltaE = ( 2.899 -0.002) for band index: 8
. kptgw no: 7; Maximum DeltaE = ( 3.295 -0.013) for band index: 7
. kptgw no: 8; Maximum DeltaE = ( 2.739 -0.001) for band index: 7
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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: 28, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getqps/=0, take file _QPS from output of DATASET 3.
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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 : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 24 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 24 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 15x 15x 15
total number of points = 3375
rdqps: reading QP wavefunctions of the previous step
looking for file t88o_DS3_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.659660E+01
--------------------------------------------------------------------------------
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 0.000 -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 -10.931 -0.031 -0.058 -0.003 -0.001 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -4.396 -0.161 -0.187 -0.133
chi0(G,G') at the 2 th omega 0.0000 16.5966 [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 -3.329 0.041 0.038 0.044 -0.000 0.000 0.000 0.000
-0.000 -0.001 0.000 0.000 -0.000 -1.145 -0.067 -0.071 -0.063
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 11.9932
dielectric constant without local fields = 12.7427
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 18.82 [%]
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
0.083 0.006 -0.017 0.017 -0.006 -0.006 0.017 -0.017 0.006
0.000 0.006 -0.017 0.017 -0.006 0.006 -0.017 0.017 -0.006
1 2 3 4 5 6 7 8 9
0.083 0.006 -0.017 0.017 -0.006 -0.006 0.017 -0.017 0.006
0.000 -0.006 0.017 -0.017 0.006 -0.006 0.017 -0.017 0.006
Upper and lower wings at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
0.552 0.008 -0.024 0.024 -0.008 -0.008 0.024 -0.024 0.008
-0.000 0.008 -0.024 0.024 -0.008 0.008 -0.024 0.024 -0.008
1 2 3 4 5 6 7 8 9
0.552 0.008 -0.024 0.024 -0.008 -0.008 0.024 -0.024 0.008
-0.000 -0.008 0.024 -0.024 0.008 -0.008 0.024 -0.024 0.008
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.250000, 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 -7.092 -1.409 -0.753 -0.758 -0.747 2.126 -1.566 -1.552 -1.579
0.000 -1.409 -0.753 -0.758 -0.747 -2.126 1.566 1.552 1.579
2 -1.409 -9.159 -0.370 -0.374 -0.365 -0.000 -0.000 -0.000 -0.000
1.409 0.000 0.000 0.000 0.000 -3.887 0.130 0.116 0.146
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -1.168 -0.375 -0.096 -0.097 -0.096 0.391 -0.284 -0.282 -0.286
-0.000 -0.375 -0.096 -0.097 -0.096 -0.391 0.284 0.282 0.286
2 -0.375 -2.762 0.001 0.001 0.002 -0.000 0.000 -0.000 0.001
0.375 -0.001 0.000 0.000 -0.000 -1.085 0.005 0.003 0.008
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 78.84 [%]
--------------------------------------------------------------------------------
q-point number 3 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 -11.583 -1.583 -1.725 -1.730 -1.718 2.669 -1.972 -1.955 -1.993
0.000 -1.582 -1.725 -1.730 -1.718 -2.670 1.972 1.955 1.993
2 -1.583 -6.787 0.215 0.214 0.218 0.000 -0.000 -0.000 -0.000
1.582 0.000 -0.000 -0.000 -0.000 -3.375 0.231 0.221 0.243
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -2.938 -0.519 -0.416 -0.417 -0.416 0.565 -0.503 -0.500 -0.507
-0.001 -0.519 -0.417 -0.418 -0.416 -0.565 0.503 0.500 0.506
2 -0.519 -1.960 0.071 0.070 0.071 -0.000 0.000 -0.000 0.000
0.519 -0.001 0.000 0.000 -0.000 -0.856 0.010 0.008 0.013
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 50.17 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.250000, 0.250000, 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 -8.978 -1.842 -0.189 -0.189 -1.843 -0.191 -1.844 -1.844 -0.191
0.000 -1.843 -0.189 -0.189 -1.843 0.191 1.844 1.844 0.191
2 -1.842 -9.670 -0.318 -0.344 -0.441 -0.000 -0.000 -0.000 0.000
1.843 0.000 0.000 0.000 0.000 -3.053 0.204 0.200 -0.125
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -1.494 -0.376 0.002 0.002 -0.376 0.002 -0.376 -0.376 0.001
0.000 -0.376 0.002 0.002 -0.376 -0.002 0.376 0.376 -0.002
2 -0.376 -2.872 -0.001 -0.006 0.007 -0.000 0.000 -0.000 0.000
0.376 -0.000 0.000 0.000 -0.000 -0.927 0.004 0.003 -0.023
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 72.18 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000, 0.250000, 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 -12.971 -1.882 -1.408 -1.414 -2.051 0.430 -2.163 -2.159 -1.496
0.000 -1.882 -1.408 -1.414 -2.052 -0.430 2.163 2.159 1.496
2 -1.882 -7.415 -0.028 -0.033 0.012 -0.000 -0.000 -0.000 -0.000
1.882 0.000 0.000 0.000 -0.000 -2.723 0.293 0.290 0.016
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -2.857 -0.510 -0.271 -0.272 -0.517 0.199 -0.507 -0.507 -0.435
0.000 -0.510 -0.272 -0.273 -0.518 -0.200 0.508 0.507 0.434
2 -0.510 -2.150 0.034 0.033 0.077 -0.000 0.000 -0.000 0.000
0.510 -0.001 0.000 0.000 -0.000 -0.787 0.003 0.003 0.015
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 47.46 [%]
--------------------------------------------------------------------------------
q-point number 6 q = (-0.250000, 0.250000, 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 -11.940 0.304 -1.933 -1.923 -1.908 -1.908 -1.924 -1.933 0.304
0.000 0.305 -1.933 -1.923 -1.908 1.908 1.925 1.933 -0.304
2 0.304 -13.139 0.812 0.789 -0.070 -0.000 0.000 0.000 0.000
-0.305 0.000 -0.000 -0.000 -0.000 -2.862 -0.082 -0.081 -1.442
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -2.392 0.156 -0.414 -0.412 -0.481 -0.480 -0.411 -0.413 0.155
0.002 0.155 -0.413 -0.411 -0.480 0.481 0.412 0.414 -0.155
2 0.156 -3.527 0.093 0.086 0.008 -0.000 0.000 0.000 0.000
-0.155 0.001 -0.000 -0.000 -0.000 -0.850 -0.081 -0.081 -0.223
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 53.88 [%]
--------------------------------------------------------------------------------
q-point number 7 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 -13.647 -2.102 -1.228 -1.228 -2.104 -1.229 -2.105 -2.107 -1.228
0.000 -2.102 -1.228 -1.228 -2.104 1.229 2.105 2.107 1.228
2 -2.102 -7.626 0.021 -0.002 0.089 0.000 -0.000 -0.000 0.000
2.102 0.000 0.000 0.000 -0.000 -1.770 0.274 0.273 -0.097
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -3.373 -0.542 -0.338 -0.338 -0.543 -0.337 -0.542 -0.543 -0.338
0.003 -0.542 -0.337 -0.337 -0.543 0.338 0.543 0.543 0.338
2 -0.542 -2.182 0.009 0.003 0.092 0.000 0.000 -0.000 0.000
0.542 -0.000 0.000 0.000 -0.000 -0.514 -0.008 -0.009 -0.002
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 43.54 [%]
--------------------------------------------------------------------------------
q-point number 8 q = (-0.250000, 0.500000, 0.250000) [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 -14.167 -1.291 -2.074 -1.879 -1.878 -1.878 -1.879 -2.073 -1.290
0.000 -1.291 -2.074 -1.879 -1.878 1.878 1.879 2.074 1.290
2 -1.291 -14.110 -0.153 1.595 -0.200 -0.000 0.000 0.000 -0.000
1.291 0.000 -0.000 -0.000 -0.000 -1.922 0.001 0.095 0.002
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -3.495 -0.207 -0.554 -0.509 -0.513 -0.513 -0.507 -0.552 -0.207
0.004 -0.207 -0.552 -0.508 -0.513 0.513 0.509 0.554 0.207
2 -0.207 -3.476 -0.094 0.157 0.022 0.000 0.000 0.000 -0.000
0.207 0.002 0.000 -0.000 -0.000 -0.484 -0.000 -0.028 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 42.34 [%]
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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: 4, gwcalctyp: 28, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 4.
mkfilename : getqps/=0, take file _QPS from output of DATASET 3.
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)
SIGMA: Calculation of the GW corrections
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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 : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 24 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 24 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 15x 15x 15
total number of points = 3375
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t88o_DS3_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = 5.70266215714532E-01
QP Hartree energy [Ha] = 5.47434058896244E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5213 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.6087 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
MODEL GW with PLASMON POLE MODEL 1
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 181
number of bands 10
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 8
number of q-points in IBZ 8
number of symmetry operations 24
number of k-points in BZ 64
number of q-points in BZ 64
number of frequencies for dSigma/dE 1
frequency step for dSigma/dE [eV] 0.00
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 181
number of bands 10
number of q-points in IBZ 8
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 3.278
QP_gap : 3.409
Delta_QP_KS: 0.131
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -6.162 -10.405 -3.170 4.227 -16.869 6.869 1.000 0.000 -10.000 -2.603 -5.773 -5.773
2 5.850 -11.214 7.501 17.037 -11.858 2.200 1.000 0.000 -9.659 -0.122 7.379 7.378
3 5.850 -11.214 7.503 17.037 -11.861 2.202 1.000 0.000 -9.659 -0.125 7.379 7.379
4 5.850 -11.214 7.506 17.037 -11.859 2.201 1.000 0.000 -9.658 -0.126 7.380 7.380
5 8.371 -10.022 10.784 18.382 -5.223 -2.371 1.000 0.000 -7.593 0.005 10.789 10.789
6 8.371 -10.022 10.785 18.382 -5.217 -2.374 1.000 0.000 -7.591 0.007 10.791 10.791
7 8.371 -10.022 10.785 18.382 -5.216 -2.373 1.000 0.000 -7.589 0.008 10.793 10.793
8 8.966 -10.782 11.777 19.721 -5.105 -2.843 1.000 0.000 -7.947 -0.004 11.773 11.773
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.250, 0.000, 0.000, ]
spin : 1
KS_gap : 3.584
QP_gap : 3.711
Delta_QP_KS: 0.127
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -5.353 -10.474 -3.510 5.083 -16.561 7.132 1.000 0.000 -9.430 -0.837 -4.347 -4.349
2 1.876 -10.593 2.856 12.430 -12.899 3.240 1.000 0.000 -9.659 -0.085 2.771 2.772
3 5.070 -10.991 6.505 16.034 -11.946 2.314 1.000 0.000 -9.631 -0.103 6.402 6.402
4 5.070 -10.991 6.517 16.040 -11.936 2.307 1.000 0.000 -9.629 -0.106 6.411 6.411
5 7.732 -10.081 10.101 17.820 -5.298 -2.400 1.000 0.000 -7.699 0.021 10.122 10.122
6 9.336 -10.066 11.884 19.388 -4.954 -2.555 1.000 0.000 -7.509 -0.005 11.879 11.879
7 9.336 -10.066 11.914 19.395 -4.944 -2.544 1.000 0.000 -7.488 -0.007 11.907 11.907
8 12.525 -10.390 15.798 22.916 -4.107 -3.071 1.000 0.000 -7.178 -0.060 15.738 15.738
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 3.598
QP_gap : 3.729
Delta_QP_KS: 0.131
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.787 -10.756 -2.279 6.937 -16.157 6.221 1.000 0.000 -9.936 -0.720 -2.999 -2.999
2 -1.195 -10.164 -0.411 8.920 -14.143 4.659 1.000 0.000 -9.484 -0.153 -0.564 -0.564
3 4.621 -10.966 5.944 15.565 -12.232 2.515 1.000 0.000 -9.717 -0.097 5.847 5.847
4 4.621 -10.966 5.944 15.565 -12.229 2.511 1.000 0.000 -9.718 -0.097 5.847 5.848
5 7.255 -10.073 9.543 17.350 -5.427 -2.347 1.000 0.000 -7.774 0.034 9.576 9.576
6 9.185 -9.673 11.649 18.853 -4.615 -2.596 1.000 0.000 -7.210 -0.006 11.643 11.642
7 9.185 -9.673 11.650 18.853 -4.605 -2.605 1.000 0.000 -7.211 -0.008 11.642 11.643
8 13.330 -7.980 15.924 21.335 -2.145 -3.197 1.000 0.000 -5.342 0.069 15.993 15.993
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 3.810
QP_gap : 3.935
Delta_QP_KS: 0.124
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -5.067 -10.487 -2.757 5.377 -16.446 6.580 1.000 0.000 -9.866 -1.731 -4.488 -4.490
2 2.327 -11.068 3.478 13.368 -13.128 3.142 1.000 0.000 -9.986 -0.096 3.382 3.382
3 3.915 -10.655 5.123 14.542 -12.079 2.567 1.000 0.000 -9.512 -0.092 5.030 5.030
4 3.915 -10.655 5.127 14.542 -12.075 2.567 1.000 0.000 -9.508 -0.093 5.034 5.034
5 6.895 -9.413 8.938 16.331 -5.145 -2.216 1.000 0.000 -7.362 0.031 8.969 8.970
6 8.905 -9.218 11.276 18.124 -4.199 -2.636 1.000 0.000 -6.835 0.013 11.289 11.289
7 11.603 -10.546 14.619 22.141 -4.651 -2.914 1.000 0.000 -7.565 -0.043 14.576 14.576
8 11.603 -10.546 14.622 22.141 -4.649 -2.913 1.000 0.000 -7.562 -0.043 14.580 14.580
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.250, 0.000, ]
spin : 1
KS_gap : 4.635
QP_gap : 4.763
Delta_QP_KS: 0.128
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.421 -10.699 -2.156 7.242 -15.917 5.990 1.000 0.000 -9.927 -0.529 -2.684 -2.685
2 -0.573 -10.672 0.285 10.041 -14.371 4.474 1.000 0.000 -9.897 -0.141 0.144 0.144
3 2.242 -10.190 3.203 12.426 -12.211 2.909 1.000 0.000 -9.301 -0.078 3.125 3.125
4 3.596 -10.651 4.725 14.223 -12.312 2.724 1.000 0.000 -9.589 -0.090 4.635 4.635
5 7.279 -9.273 9.360 16.550 -4.795 -2.358 1.000 0.000 -7.153 0.038 9.397 9.397
6 10.247 -9.646 12.848 19.904 -4.323 -2.748 1.000 0.000 -7.071 -0.014 12.833 12.834
7 11.488 -10.359 14.419 21.859 -4.507 -2.979 1.000 0.000 -7.486 -0.045 14.374 14.374
8 11.780 -10.087 14.656 21.860 -4.195 -3.029 1.000 0.000 -7.224 -0.020 14.636 14.636
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 4.737
QP_gap : 4.857
Delta_QP_KS: 0.120
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -4.104 -10.611 -2.572 6.464 -16.142 6.369 1.000 0.000 -9.773 -0.737 -3.310 -3.310
2 0.328 -10.801 1.286 11.090 -13.988 4.048 1.000 0.000 -9.940 -0.135 1.151 1.151
3 2.018 -10.037 2.939 12.039 -12.133 2.954 1.000 0.000 -9.179 -0.079 2.860 2.860
4 4.488 -10.876 5.819 15.342 -12.070 2.446 1.000 0.000 -9.624 -0.101 5.719 5.719
5 8.209 -9.605 10.556 17.777 -4.712 -2.488 1.000 0.000 -7.201 0.019 10.576 10.576
6 10.603 -10.096 13.277 20.688 -4.417 -2.996 1.000 0.000 -7.413 -0.002 13.275 13.275
7 10.924 -10.206 13.749 21.146 -4.867 -2.562 1.000 0.000 -7.428 -0.031 13.718 13.718
8 11.813 -9.875 14.719 21.726 -3.872 -3.150 1.000 0.000 -7.022 -0.015 14.704 14.704
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 4.433
QP_gap : 4.562
Delta_QP_KS: 0.129
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -1.997 -10.756 -1.038 8.719 -15.259 5.272 1.000 0.000 -9.987 -0.230 -1.268 -1.268
2 -1.997 -10.756 -1.028 8.719 -15.244 5.263 1.000 0.000 -9.981 -0.234 -1.262 -1.262
3 2.939 -10.534 3.925 13.456 -12.583 2.971 1.000 0.000 -9.612 -0.080 3.845 3.845
4 2.939 -10.534 3.926 13.456 -12.583 2.971 1.000 0.000 -9.612 -0.081 3.845 3.845
5 6.458 -9.062 8.358 15.540 -4.873 -2.260 1.000 0.000 -7.133 0.048 8.407 8.407
6 6.458 -9.062 8.360 15.540 -4.872 -2.260 1.000 0.000 -7.132 0.048 8.408 8.408
7 15.778 -10.536 19.073 26.295 -3.060 -4.295 1.000 0.000 -7.355 -0.133 18.940 18.940
8 15.778 -10.536 19.073 26.295 -3.061 -4.294 1.000 0.000 -7.355 -0.133 18.940 18.940
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 9.756
QP_gap : 9.841
Delta_QP_KS: 0.085
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -1.837 -10.874 -0.846 9.010 -15.325 5.230 1.000 0.000 -10.095 -0.240 -1.085 -1.085
2 -1.837 -10.874 -0.818 9.010 -15.289 5.212 1.000 0.000 -10.077 -0.249 -1.067 -1.067
3 1.909 -9.965 2.763 11.841 -12.140 2.989 1.000 0.000 -9.151 -0.073 2.689 2.689
4 1.909 -9.965 2.782 11.844 -12.124 2.984 1.000 0.000 -9.140 -0.077 2.705 2.704
5 10.086 -9.596 12.538 19.697 -4.561 -2.590 1.000 0.000 -7.151 0.008 12.546 12.546
6 10.086 -9.596 12.569 19.702 -4.537 -2.594 1.000 0.000 -7.130 0.003 12.572 12.572
7 10.742 -10.044 13.470 20.780 -4.261 -3.066 1.000 0.000 -7.327 -0.017 13.453 13.453
8 10.742 -10.044 13.497 20.779 -4.231 -3.067 1.000 0.000 -7.298 -0.016 13.481 13.481
...
New Fermi energy : 2.900708E-01 Ha , 7.893228E+00 eV
New Exchange energy : -2.000715E+00 Ha , -5.444221E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 3.4094 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.0272 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
writing QP data on file : t88o_DS5_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -2.603 -0.018) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( -0.837 0.172) for band index: 1
. kptgw no: 3; Maximum DeltaE = ( -0.720 0.005) for band index: 1
. kptgw no: 4; Maximum DeltaE = ( -1.731 0.130) for band index: 1
. kptgw no: 5; Maximum DeltaE = ( -0.529 0.045) for band index: 1
. kptgw no: 6; Maximum DeltaE = ( -0.737 0.070) for band index: 1
. kptgw no: 7; Maximum DeltaE = ( -0.234 -0.005) for band index: 2
. kptgw no: 8; Maximum DeltaE = ( -0.249 -0.005) for band index: 2
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
amu 2.80855000E+01
awtr1 1
awtr2 0
awtr3 1
awtr4 0
awtr5 1
bdgw 1 8 1 8 1 8 1 8
1 8 1 8 1 8 1 8
ecut 6.00000000E+00 Hartree
ecuteps 1.49923969E+00 Hartree
ecutsigx 1.49923969E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
etotal1 -8.8581701421E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 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
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getqps1 0
getqps2 0
getqps3 0
getqps4 3
getqps5 3
getscr1 0
getscr2 0
getscr3 2
getscr4 0
getscr5 4
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
gwcalctyp1 0
gwcalctyp2 28
gwcalctyp3 28
gwcalctyp4 28
gwcalctyp5 28
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 6
gw_icutcoul5 3
istwfk 1 0 1 0 0 0 1 0
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90281476E+01
P mkmem 8
natom 2
nband1 35
nband2 10
nband3 10
nband4 10
nband5 10
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
ndtset 5
ngfft 18 18 18
nkpt 8
nkptgw 8
npweps1 0
npweps2 27
npweps3 27
npweps4 27
npweps5 27
npwsigx1 0
npwsigx2 27
npwsigx3 27
npwsigx4 27
npwsigx5 27
npwwfn1 0
npwwfn2 181
npwwfn3 181
npwwfn4 181
npwwfn5 181
nstep 100
nsym 24
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 3
optdriver5 4
rhoqpmix 5.00000000E-01
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
strten1 9.9171634471E-05 9.9171634471E-05 9.9171634471E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symchi1 1
symchi2 0
symchi3 1
symchi4 0
symchi5 1
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symsigma 0
tolwfr1 1.00000000E-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
typat 1 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657500000E+00 2.5657500000E+00 2.5657500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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] Effect of self-consistency on quasiparticles in solids
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
- Comment: in case gwcalctyp >= 10.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 7.1 wall= 7.1
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 12 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.1 wall= 7.1
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