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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h06 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tgw1_1/tgw1_1.abi
- output file -> tgw1_1.abo
- root for input files -> tgw1_1i
- root for output files -> tgw1_1o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 6
mpw = 303 nfft = 8000 nkpt = 6
================================================================================
P This job should need less than 3.487 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.168 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 100 mffmem = 1 mkmem = 6
mpw = 303 nfft = 8000 nkpt = 6
================================================================================
P This job should need less than 5.406 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.776 Mbytes ; DEN or POT disk file : 0.063 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 = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 60 mffmem = 1 mkmem = 6
mpw = 303 nfft = 8000 nkpt = 6
================================================================================
P This job should need less than 5.083 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.666 Mbytes ; DEN or POT disk file : 0.063 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 = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 80 mffmem = 1 mkmem = 6
mpw = 303 nfft = 8000 nkpt = 6
================================================================================
P This job should need less than 5.724 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.221 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
amu 2.80855000E+01
bdgw4 4 5
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 3.60000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 8.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 8.00000000E+00 Hartree
ecutwfn4 8.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getwfk1 0
getwfk2 0
getwfk3 -1
getwfk4 -2
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
istwfk 0 0 1 0 1 1
ixc 11
jdtset 1 2 3 4
kpt -2.50000000E-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
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.05200000E+01
P mkmem 6
natom 2
nband1 6
nband2 100
nband3 60
nband4 80
nbdbuf1 0
nbdbuf2 20
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 20 20 20
nkpt 6
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
npweps1 0
npweps2 0
npweps3 89
npweps4 0
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 283
npwwfn1 0
npwwfn2 0
npwwfn3 283
npwwfn4 283
nstep 20
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 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 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 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
occ4 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 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
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
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 6.13713734E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
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
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5650000000E+00 2.5650000000E+00 2.5650000000E+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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 303, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.16515
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Si.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Si.psp8
- Si ONCVPSP-3.2.3.1 r_core= 1.60303 1.72197 1.91712
- 14.00000 4.00000 170510 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 9.34321699
--- l ekb(1:nproj) -->
0 5.168965 0.829883
1 2.571282 0.578307
2 -2.427311 -0.488097
pspatm: atomic psp has been read and splines computed
1.49491472E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 291.094 290.895
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.4477770574543 -8.448E+00 6.039E-03 2.180E+00
ETOT 2 -8.4508649767972 -3.088E-03 7.993E-04 3.375E-02
ETOT 3 -8.4508905681654 -2.559E-05 4.495E-04 3.880E-04
ETOT 4 -8.4508907628105 -1.946E-07 3.877E-04 1.445E-05
ETOT 5 -8.4508907674908 -4.680E-09 6.981E-05 4.700E-07
ETOT 6 -8.4508907676239 -1.330E-10 8.334E-05 2.407E-09
ETOT 7 -8.4508907676242 -3.446E-13 1.045E-05 1.231E-11
At SCF step 7 vres2 = 1.23E-11 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.48073872E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.48073872E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.48073872E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1300000, 5.1300000, ]
- [ 5.1300000, 0.0000000, 5.1300000, ]
- [ 5.1300000, 5.1300000, 0.0000000, ]
lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7001139E+02
convergence: {deltae: -3.446E-13, res2: 1.231E-11, residm: 1.045E-05, diffor: null, }
etotal : -8.45089077E+00
entropy : 0.00000000E+00
fermie : 1.62353054E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.48073872E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.48073872E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.48073872E-05, ]
pressure_GPa: 1.3183E+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
- [ -1.13997770E-45, 1.13997770E-45, 2.62441055E-29, ]
- [ 1.13997770E-45, -1.13997770E-45, -2.62441055E-29, ]
force_length_stats: {min: 2.62441055E-29, max: 2.62441055E-29, mean: 2.62441055E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.72529250
2 2.00000 1.72529250
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.053E-08; max= 10.447E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.5546E-28; 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 1.35733954003335 1.35733954003335 1.35733954003335
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5152041E-29 2.6244105E-29 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= 7.7914923E-28 1.3495261E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
= 5.429358160133 5.429358160133 5.429358160133 angstroms
prteigrs : about to open file tgw1_1o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16235 Average Vxc (hartree)= -0.34044
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 6, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.23833 0.03292 0.09196 0.09196 0.20352 0.27776
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 : 3.08753412466341E+00
hartree : 5.59850380435314E-01
xc : -3.09781415724429E+00
Ewald energy : -8.40046478618609E+00
psp_core : 5.53648753925927E-01
local_psp : -2.30656115212583E+00
non_local_psp : 1.15291606890736E+00
total_energy : -8.45089076762421E+00
total_energy_eV : -2.29960432636752E+02
band_energy : -1.88175119850933E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.48073872E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.48073872E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.48073872E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3183E+00 GPa]
- sigma(1 1)= -1.31827862E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.31827862E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.31827862E+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: 6, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 303, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.16515
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tgw1_1o_DS2_EIG
Non-SCF case, kpt 1 ( -0.25000 -0.25000 0.00000), residuals and eigenvalues=
2.31E-13 4.27E-13 6.12E-14 6.35E-14 2.22E-13 8.99E-13 1.42E-13 3.53E-13
2.37E-14 4.21E-13 3.96E-13 3.90E-13 5.13E-13 1.83E-13 3.55E-13 6.54E-13
5.91E-13 1.42E-14 2.52E-13 2.43E-14 4.70E-14 5.95E-13 3.93E-13 3.30E-13
4.65E-13 1.33E-13 4.29E-14 2.82E-14 2.91E-13 4.11E-13 3.53E-13 7.85E-14
6.45E-14 9.71E-14 6.27E-13 6.93E-14 3.75E-14 1.66E-13 1.02E-13 3.35E-13
7.76E-14 1.70E-13 2.21E-13 9.01E-14 1.13E-13 2.02E-13 1.62E-13 2.19E-13
3.65E-13 1.41E-13 2.24E-13 6.83E-13 8.06E-13 8.98E-13 5.94E-13 4.08E-13
4.94E-13 7.39E-13 8.48E-13 5.05E-13 7.21E-13 7.08E-13 6.87E-14 1.56E-13
4.29E-13 3.83E-13 2.76E-13 5.63E-13 7.96E-13 4.79E-13 5.38E-13 9.97E-13
1.36E-13 8.37E-14 9.49E-14 3.45E-13 2.70E-13 1.89E-13 7.06E-13 3.75E-13
2.20E-13 8.36E-13 1.65E-12 2.63E-12 3.06E-11 3.75E-11 1.29E-10 6.99E-10
2.69E-09 7.79E-09 4.48E-08 9.65E-09 1.88E-07 2.10E-06 7.78E-07 1.20E-06
2.58E-06 1.89E-05 2.14E-04 2.52E-04
-2.3833E-01 3.2916E-02 9.1963E-02 9.1963E-02 2.0352E-01 2.7776E-01
3.7458E-01 3.7458E-01 4.5966E-01 4.9437E-01 5.8246E-01 6.4334E-01
6.4334E-01 6.6963E-01 8.0649E-01 8.0649E-01 8.4299E-01 9.1578E-01
9.3904E-01 1.0878E+00 1.1459E+00 1.1772E+00 1.1772E+00 1.2524E+00
1.2524E+00 1.2656E+00 1.2843E+00 1.4509E+00 1.4596E+00 1.4770E+00
1.4770E+00 1.5394E+00 1.5426E+00 1.5426E+00 1.6688E+00 1.6688E+00
1.6755E+00 1.6845E+00 1.6928E+00 1.7847E+00 1.7847E+00 1.7911E+00
1.8781E+00 1.9163E+00 1.9163E+00 1.9725E+00 1.9784E+00 2.0346E+00
2.0466E+00 2.0466E+00 2.0795E+00 2.1289E+00 2.2433E+00 2.2787E+00
2.2787E+00 2.3791E+00 2.4811E+00 2.4811E+00 2.4898E+00 2.4932E+00
2.4953E+00 2.4953E+00 2.5176E+00 2.6118E+00 2.6504E+00 2.6703E+00
2.6703E+00 2.7489E+00 2.7600E+00 2.7881E+00 2.8100E+00 2.8100E+00
2.8579E+00 2.8844E+00 2.8844E+00 2.9090E+00 2.9736E+00 2.9915E+00
3.0730E+00 3.0730E+00 3.0827E+00 3.1663E+00 3.1663E+00 3.2167E+00
3.2686E+00 3.3076E+00 3.3076E+00 3.3803E+00 3.4345E+00 3.4345E+00
3.4498E+00 3.4534E+00 3.5229E+00 3.5229E+00 3.5259E+00 3.5404E+00
3.5494E+00 3.5495E+00 3.5903E+00 3.6047E+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, 5.1300000, 5.1300000, ]
- [ 5.1300000, 0.0000000, 5.1300000, ]
- [ 5.1300000, 5.1300000, 0.0000000, ]
lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7001139E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.975E-13, diffor: 0.000E+00, }
etotal : -8.45089077E+00
entropy : 0.00000000E+00
fermie : 1.62353054E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.72529250
2 2.00000 1.72529250
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.196E-14; max= 99.749E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35733954003335 1.35733954003335 1.35733954003335
length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
= 5.429358160133 5.429358160133 5.429358160133 angstroms
prteigrs : about to open file tgw1_1o_DS2_EIG
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband=100, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.23833 0.03292 0.09196 0.09196 0.20352 0.27776 0.37458 0.37458
0.45966 0.49437 0.58246 0.64334 0.64334 0.66963 0.80649 0.80649
0.84299 0.91578 0.93904 1.08776 1.14592 1.17716 1.17716 1.25239
1.25239 1.26564 1.28431 1.45093 1.45964 1.47700 1.47700 1.53936
1.54263 1.54263 1.66881 1.66881 1.67555 1.68455 1.69275 1.78466
1.78466 1.79107 1.87812 1.91631 1.91631 1.97250 1.97836 2.03457
2.04662 2.04662 2.07950 2.12889 2.24331 2.27866 2.27866 2.37907
2.48107 2.48107 2.48980 2.49323 2.49531 2.49531 2.51758 2.61177
2.65043 2.67032 2.67032 2.74895 2.76000 2.78805 2.80998 2.80998
2.85793 2.88444 2.88444 2.90905 2.97358 2.99145 3.07297 3.07297
3.08272 3.16627 3.16627 3.21675 3.26856 3.30759 3.30759 3.38032
3.43452 3.43452 3.44983 3.45344 3.52290 3.52290 3.52587 3.54037
3.54944 3.54946 3.59033 3.60475
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: 6, mband: 60, nsppol: 1, nspinor: 1, nspden: 1, mpw: 303, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+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 : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 56
- Number of bands treated by each node ~56
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029628
r_s = 2.0048
omega_plasma = 16.6039 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.670000E+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 -18.770 -0.000 -0.072 -0.000 -0.072 0.000 -0.072 0.000
-0.000 0.000 -5.064 -0.000 -0.279 0.000 -0.279 -0.000 -0.279
chi0(G,G') at the 2 th omega 0.0000 16.7000 [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 -7.757 -0.000 -0.039 -0.000 -0.039 0.000 -0.039 0.000
-0.000 0.000 -1.029 -0.000 -0.122 -0.000 -0.122 -0.000 -0.122
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 22.4176
dielectric constant without local fields = 24.7005
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 82.54 [%]
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
0.045 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
-0.000 0.004 0.004 -0.012 -0.012 0.012 0.012 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.045 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
-0.000 -0.004 -0.004 0.012 0.012 -0.012 -0.012 0.004 0.004
Upper and lower wings at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
0.492 0.007 -0.007 -0.022 0.022 0.022 -0.022 -0.007 0.007
-0.000 0.007 0.007 -0.022 -0.022 0.022 0.022 -0.007 -0.007
1 2 3 4 5 6 7 8 9
0.492 0.007 -0.007 -0.022 0.022 0.022 -0.022 -0.007 0.007
-0.000 -0.007 -0.007 0.022 0.022 -0.022 -0.022 0.007 0.007
--------------------------------------------------------------------------------
q-point number 2 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 -18.001 -3.139 -1.157 -1.157 -3.139 -1.157 -3.139 -3.139 -1.157
0.000 -3.139 1.157 -1.157 3.139 -1.157 3.139 -3.139 1.157
2 -3.139 -17.803 -0.000 0.018 -0.000 0.018 -0.000 0.152 0.000
3.139 0.000 -2.461 0.000 0.491 -0.000 0.491 -0.000 -0.263
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.372 -0.918 -0.223 -0.223 -0.918 -0.223 -0.918 -0.918 -0.223
0.000 -0.918 0.223 -0.223 0.918 -0.223 0.918 -0.918 0.223
2 -0.918 -8.743 -0.000 -0.031 -0.000 -0.031 -0.000 0.138 -0.000
0.918 0.000 -0.578 0.000 -0.033 -0.000 -0.034 0.000 -0.061
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 86.77 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.250000, 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 -14.492 -2.533 0.521 -2.302 -2.302 0.521 -2.533 -2.302 -2.302
0.000 -2.533 -0.521 -2.302 2.302 0.521 2.533 -2.302 2.302
2 -2.533 -18.009 -0.000 -0.299 0.000 -0.041 -0.000 -0.299 -0.000
2.533 0.000 -3.373 -0.000 0.106 0.000 0.334 0.000 0.106
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.571 -0.727 0.255 -0.414 -0.414 0.255 -0.727 -0.414 -0.414
0.000 -0.727 -0.255 -0.414 0.414 0.255 0.727 -0.414 0.414
2 -0.727 -8.786 -0.000 0.050 0.000 -0.031 -0.000 0.050 -0.000
0.727 0.000 -0.808 -0.000 -0.055 0.000 -0.047 0.000 -0.055
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 87.33 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000, 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 -14.428 -1.961 -2.660 -1.961 -2.660 -1.961 -2.660 -2.274 3.152
0.000 -1.961 2.660 -1.961 2.660 -1.961 2.660 -2.274 -3.152
2 -1.961 -20.236 -0.000 0.280 -0.000 0.280 0.000 0.340 0.000
1.961 0.000 -2.681 0.000 0.211 -0.000 0.211 -0.000 -0.897
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.518 -0.343 -0.716 -0.343 -0.716 -0.343 -0.716 -0.910 0.537
0.000 -0.343 0.716 -0.343 0.716 -0.343 0.716 -0.910 -0.537
2 -0.343 -7.557 -0.000 -0.135 -0.000 -0.135 0.000 0.066 0.000
0.343 0.000 -0.648 0.000 -0.044 -0.000 -0.044 -0.000 -0.102
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 86.99 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000,-0.250000, 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 -19.327 -3.001 -1.292 -3.006 -2.417 -2.417 -3.006 -1.292 -3.001
0.000 -3.001 1.292 -3.006 2.417 -2.417 3.006 -1.292 3.001
2 -3.001 -16.162 0.000 0.366 -0.000 0.549 0.000 -0.242 0.000
3.001 0.000 -2.479 -0.000 0.207 -0.000 0.320 0.000 0.063
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.045 -1.050 -0.043 -0.904 -0.625 -0.625 -0.904 -0.043 -1.050
0.000 -1.050 0.043 -0.904 0.625 -0.625 0.904 -0.043 1.050
2 -1.050 -8.424 0.000 0.139 -0.000 0.077 0.000 0.008 0.000
1.050 0.000 -0.510 -0.000 -0.040 -0.000 -0.034 0.000 -0.063
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 86.85 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.000000,-0.250000,-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 -10.610 -2.292 -0.014 -0.014 -2.292 -2.292 -0.014 -0.014 -2.292
0.000 -2.292 0.014 -0.014 2.292 -2.292 0.014 -0.014 2.292
2 -2.292 -18.972 -0.000 -0.413 -0.000 -0.354 -0.000 -0.413 0.000
2.292 0.000 -3.503 0.000 0.184 -0.000 -0.374 -0.000 0.184
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.418 -0.449 0.089 0.089 -0.449 -0.449 0.089 0.089 -0.449
0.000 -0.449 -0.089 0.089 0.449 -0.449 -0.089 0.089 0.449
2 -0.449 -8.551 -0.000 -0.048 0.000 0.044 -0.000 -0.048 0.000
0.449 0.000 -0.896 0.000 -0.063 -0.000 -0.100 -0.000 -0.063
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 88.68 [%]
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 6, mband: 80, nsppol: 1, nspinor: 1, nspden: 1, mpw: 303, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+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 : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029628
r_s = 2.0048
omega_plasma = 16.6039 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5435 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.7097 [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:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 283
number of plane-waves for SigmaC and W 89
number of plane-waves for wavefunctions 283
number of bands 80
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
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 89
dimension of the eps^-1 matrix used 89
number of plane-waves for wavefunctions 283
number of bands 60
number of q-points in IBZ 6
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.544
QP_gap : 3.110
Delta_QP_KS: 0.567
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
2 4.418 -11.332 -13.262 1.352 0.766 -0.305 -11.775 -0.443 3.975
3 4.418 -11.332 -13.262 1.352 0.766 -0.305 -11.775 -0.443 3.975
4 4.418 -11.332 -13.262 1.352 0.766 -0.305 -11.775 -0.443 3.975
5 6.961 -10.028 -5.550 -4.316 0.766 -0.305 -9.904 0.124 7.085
6 6.961 -10.028 -5.550 -4.316 0.766 -0.305 -9.904 0.124 7.085
7 6.961 -10.028 -5.550 -4.316 0.766 -0.305 -9.904 0.124 7.085
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
amu 2.80855000E+01
bdgw4 4 5
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 3.60000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 8.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 8.00000000E+00 Hartree
ecutwfn4 8.00000000E+00 Hartree
etotal1 -8.4508907676E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
fcart1 -1.1399776981E-45 1.1399776981E-45 2.6244105489E-29
1.1399776981E-45 -1.1399776981E-45 -2.6244105489E-29
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
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getwfk1 0
getwfk2 0
getwfk3 -1
getwfk4 -2
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
istwfk 0 0 1 0 1 1
ixc 11
jdtset 1 2 3 4
kpt -2.50000000E-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
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.05200000E+01
P mkmem 6
natom 2
nband1 6
nband2 100
nband3 60
nband4 80
nbdbuf1 0
nbdbuf2 20
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 20 20 20
nkpt 6
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
npweps1 0
npweps2 0
npweps3 89
npweps4 0
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 283
npwwfn1 0
npwwfn2 0
npwwfn3 283
npwwfn4 283
nstep 20
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 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 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 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
occ4 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 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
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
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 6.13713734E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
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 -4.4807387228E-05 -4.4807387228E-05 -4.4807387228E-05
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
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 6.8 wall= 7.5
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.8 wall= 7.5
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