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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 19h15 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t31/t31.abi
- output file -> t31.abo
- root for input files -> t31i
- root for output files -> t31o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 12 mffmem = 1 mkmem = 3
mpw = 544 nfft = 13824 nkpt = 3
================================================================================
P This job should need less than 5.490 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.301 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 0
- mband = 12 mffmem = 1 mkmem = 3
mpw = 544 nfft = 13824 nkpt = 3
================================================================================
P This job should need less than 5.417 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.301 Mbytes ; DEN or POT disk file : 0.107 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 = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 0
- mband = 12 mffmem = 1 mkmem = 3
mpw = 544 nfft = 13824 nkpt = 3
================================================================================
P This job should need less than 5.417 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.301 Mbytes ; DEN or POT disk file : 0.107 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 = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 0
- mband = 12 mffmem = 1 mkmem = 3
mpw = 544 nfft = 13824 nkpt = 3
================================================================================
P This job should need less than 5.417 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.301 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bdgw 1 8 1 8 1 8
ecut 1.20000000E+01 Hartree
ecutsigx 8.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 1.20000000E+01 Hartree
ecutwfn3 1.20000000E+01 Hartree
ecutwfn4 1.20000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
gwcalctyp 5
gw_icutcoul1 6
gw_icutcoul2 16
gw_icutcoul3 15
gw_icutcoul4 14
istwfk 1 1 1
ixc 11
ixc_sigma 40
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.44490200E+01
P mkmem 3
natom 2
nband 12
nbandhf 4
nbdbuf 4
ndtset 4
ngfft 24 24 24
nkpt 3
nkptgw 3
nkpthf 8
npwsigx1 0
npwsigx2 283
npwsigx3 283
npwsigx4 283
npwwfn1 0
npwwfn2 531
npwwfn3 531
npwwfn4 531
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 4
optdriver3 4
optdriver4 4
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 8.00000000E+00 Bohr
rcut4 8.00000000E+00 Bohr
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
tolwfr 1.00000000E-16
typat 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
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: 3, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.13033
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-GGA.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-GGA.psp8
- Si ONCVPSP r_core= 1.60 1.72 1.92
- 14.00000 4.00000 150713 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= 9.35284323
--- l ekb(1:nproj) -->
0 5.077596 0.840525
1 2.714235 0.601251
2 -10.098774 -0.937313
pspatm: atomic psp has been read and splines computed
1.49645492E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 534.875 534.793
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3627656009094 -8.363E+00 1.588E-03 7.463E+00
ETOT 2 -8.3678829477488 -5.117E-03 3.641E-06 2.031E-01
ETOT 3 -8.3679739712495 -9.102E-05 5.149E-06 1.571E-03
ETOT 4 -8.3679743226895 -3.514E-07 1.682E-08 5.131E-05
ETOT 5 -8.3679743309426 -8.253E-09 5.098E-10 3.651E-06
ETOT 6 -8.3679743315712 -6.287E-10 6.574E-11 4.926E-08
ETOT 7 -8.3679743315782 -6.933E-12 6.304E-13 2.675E-10
ETOT 8 -8.3679743315782 -2.665E-14 3.055E-15 9.497E-13
ETOT 9 -8.3679743315781 6.217E-14 9.878E-17 1.524E-14
At SCF step 9 max residual= 9.88E-17 < tolwfr= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.88367573E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.88367573E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.88367573E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: 6.217E-14, res2: 1.524E-14, residm: 9.878E-17, diffor: null, }
etotal : -8.36797433E+00
entropy : 0.00000000E+00
fermie : 1.75147896E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.88367573E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.88367573E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.88367573E-04, ]
pressure_GPa: 1.1426E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -4.31793083E-25, 6.47689625E-25, -8.63586167E-25, ]
- [ 4.31793083E-25, -6.47689625E-25, 8.63586167E-25, ]
force_length_stats: {min: 1.16263846E-24, max: 1.16263846E-24, mean: 1.16263846E-24, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.82884627
2 2.00000 1.82884627
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.655E-18; max= 98.781E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.1755E-24; max dE/dt= 8.8233E-24; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.000000000000
2 -0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 6.7124963E-25 8.6358617E-25 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 3.4517041E-23 4.4407382E-23 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t31o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17515 Average Vxc (hartree)= -0.33627
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.27014 0.17515 0.17515 0.17515 0.26473 0.26473 0.26473 0.30410
0.45447 0.45447 0.46943 0.58435
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 : 3.29667757762578E+00
hartree : 6.26195842435816E-01
xc : -3.14040818843482E+00
Ewald energy : -8.43581958561899E+00
psp_core : 5.61246245694275E-01
local_psp : -2.40533757511322E+00
non_local_psp : 1.12947135183304E+00
total_energy : -8.36797433157812E+00
total_energy_eV : -2.27704161667199E+02
band_energy : -1.93138498951313E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.88367573E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.88367573E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.88367573E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.1426E+01 GPa]
- sigma(1 1)= -1.14261666E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.14261666E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.14261666E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 3, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 5, }
...
mkfilename : getwfk/=0, take file _WFK 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)
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-GGA.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-GGA.psp8
- Si ONCVPSP r_core= 1.60 1.72 1.92
- 14.00000 4.00000 150713 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= 9.35284323
--- l ekb(1:nproj) -->
0 5.077596 0.840525
1 2.714235 0.601251
2 -10.098774 -0.937313
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.4376 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5670 [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:
Hartree-Fock
number of plane-waves for SigmaX 283
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 531
number of bands 12
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 3
number of q-points in IBZ 3
number of symmetry operations 48
number of k-points in BZ 8
number of q-points in BZ 8
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
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.438
QP_gap : 9.864
Delta_QP_KS: 7.426
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -7.351 -10.466 -17.088 0.000 1.000 0.000 -17.088 -6.623 -13.974
2 4.766 -11.454 -14.002 0.000 1.000 0.000 -14.002 -2.548 2.218
3 4.766 -11.454 -14.002 0.000 1.000 0.000 -14.002 -2.548 2.218
4 4.766 -11.454 -14.002 0.000 1.000 0.000 -14.002 -2.548 2.218
5 7.204 -9.989 -5.111 0.000 1.000 0.000 -5.111 4.879 12.082
6 7.204 -9.989 -5.111 0.000 1.000 0.000 -5.111 4.879 12.082
7 7.204 -9.989 -5.111 0.000 1.000 0.000 -5.111 4.879 12.082
8 8.275 -10.869 -5.047 0.000 1.000 0.000 -5.047 5.822 14.097
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 2.773
QP_gap : 10.290
Delta_QP_KS: 7.517
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.966 -10.902 -16.542 0.000 1.000 0.000 -16.542 -5.640 -10.606
2 -2.345 -10.158 -14.240 0.000 1.000 0.000 -14.240 -4.082 -6.427
3 3.522 -11.154 -13.842 0.000 1.000 0.000 -13.842 -2.689 0.834
4 3.522 -11.154 -13.842 0.000 1.000 0.000 -13.842 -2.689 0.834
5 6.295 -10.044 -5.216 0.000 1.000 0.000 -5.216 4.828 11.123
6 7.958 -9.582 -4.608 0.000 1.000 0.000 -4.608 4.974 12.932
7 7.958 -9.582 -4.608 0.000 1.000 0.000 -4.608 4.974 12.932
8 12.423 -7.370 -2.098 0.000 1.000 0.000 -2.098 5.272 17.695
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 3.526
QP_gap : 10.917
Delta_QP_KS: 7.391
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.137 -10.893 -15.650 0.000 1.000 0.000 -15.650 -4.757 -7.894
2 -3.137 -10.893 -15.650 0.000 1.000 0.000 -15.650 -4.757 -7.894
3 1.807 -10.623 -13.591 0.000 1.000 0.000 -13.591 -2.969 -1.162
4 1.807 -10.623 -13.591 0.000 1.000 0.000 -13.591 -2.969 -1.162
5 5.333 -8.820 -4.398 0.000 1.000 0.000 -4.398 4.422 9.755
6 5.333 -8.820 -4.398 0.000 1.000 0.000 -4.398 4.422 9.755
7 14.916 -10.508 -3.848 0.000 1.000 0.000 -3.848 6.660 21.576
8 14.916 -10.508 -3.848 0.000 1.000 0.000 -3.848 6.660 21.576
...
New Fermi energy : 2.200033E-01 Ha , 5.986595E+00 eV
New Exchange energy : -2.151706E+00 Ha , -5.855089E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 9.8640 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 7.5367 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 3, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 5, }
...
mkfilename : getwfk/=0, take file _WFK 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)
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.4376 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5670 [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:
Hartree-Fock
number of plane-waves for SigmaX 283
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 531
number of bands 12
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 3
number of q-points in IBZ 3
number of symmetry operations 48
number of k-points in BZ 8
number of q-points in BZ 8
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
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.438
QP_gap : 6.258
Delta_QP_KS: 3.820
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -7.351 -10.466 -13.261 0.000 1.000 0.000 -13.261 -2.795 -10.146
2 4.766 -11.454 -10.315 0.000 1.000 0.000 -10.315 1.139 5.905
3 4.766 -11.454 -10.315 0.000 1.000 0.000 -10.315 1.139 5.905
4 4.766 -11.454 -10.315 0.000 1.000 0.000 -10.315 1.139 5.905
5 7.204 -9.989 -5.031 0.000 1.000 0.000 -5.031 4.959 12.162
6 7.204 -9.989 -5.031 0.000 1.000 0.000 -5.031 4.959 12.162
7 7.204 -9.989 -5.031 0.000 1.000 0.000 -5.031 4.959 12.162
8 8.275 -10.869 -4.995 0.000 1.000 0.000 -4.995 5.874 14.149
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 2.773
QP_gap : 6.669
Delta_QP_KS: 3.896
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.966 -10.902 -12.750 0.000 1.000 0.000 -12.750 -1.847 -6.814
2 -2.345 -10.158 -10.511 0.000 1.000 0.000 -10.511 -0.353 -2.698
3 3.522 -11.154 -10.152 0.000 1.000 0.000 -10.152 1.002 4.524
4 3.522 -11.154 -10.152 0.000 1.000 0.000 -10.152 1.002 4.524
5 6.295 -10.044 -5.146 0.000 1.000 0.000 -5.146 4.898 11.193
6 7.958 -9.582 -4.536 0.000 1.000 0.000 -4.536 5.046 13.003
7 7.958 -9.582 -4.536 0.000 1.000 0.000 -4.536 5.046 13.003
8 12.423 -7.370 -2.084 0.000 1.000 0.000 -2.084 5.286 17.709
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 3.526
QP_gap : 7.294
Delta_QP_KS: 3.768
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.137 -10.893 -11.891 0.000 1.000 0.000 -11.891 -0.998 -4.135
2 -3.137 -10.893 -11.891 0.000 1.000 0.000 -11.891 -0.998 -4.135
3 1.807 -10.623 -9.896 0.000 1.000 0.000 -9.896 0.727 2.534
4 1.807 -10.623 -9.896 0.000 1.000 0.000 -9.896 0.727 2.534
5 5.333 -8.820 -4.325 0.000 1.000 0.000 -4.325 4.495 9.828
6 5.333 -8.820 -4.325 0.000 1.000 0.000 -4.325 4.495 9.828
7 14.916 -10.508 -3.813 0.000 1.000 0.000 -3.813 6.695 21.611
8 14.916 -10.508 -3.813 0.000 1.000 0.000 -3.813 6.695 21.611
...
New Fermi energy : 2.890786E-01 Ha , 7.866229E+00 eV
New Exchange energy : -1.604049E+00 Ha , -4.364839E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.2577 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.9230 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 3, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 5, }
...
mkfilename : getwfk/=0, take file _WFK 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)
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.4376 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5670 [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:
Hartree-Fock
number of plane-waves for SigmaX 283
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 531
number of bands 12
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 3
number of q-points in IBZ 3
number of symmetry operations 48
number of k-points in BZ 8
number of q-points in BZ 8
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
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 : 2.438
QP_gap : 4.579
Delta_QP_KS: 2.142
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -7.351 -10.466 -3.828 0.000 1.000 0.000 -3.828 6.638 -0.713
2 4.766 -11.454 -3.686 0.000 1.000 0.000 -3.686 7.768 12.534
3 4.766 -11.454 -3.686 0.000 1.000 0.000 -3.686 7.768 12.534
4 4.766 -11.454 -3.686 0.000 1.000 0.000 -3.686 7.768 12.534
5 7.204 -9.989 -0.080 0.000 1.000 0.000 -0.080 9.909 17.113
6 7.204 -9.989 -0.080 0.000 1.000 0.000 -0.080 9.909 17.113
7 7.204 -9.989 -0.080 0.000 1.000 0.000 -0.080 9.909 17.113
8 8.275 -10.869 -0.052 0.000 1.000 0.000 -0.052 10.817 19.092
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 2.773
QP_gap : 5.284
Delta_QP_KS: 2.511
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.966 -10.902 -3.792 0.000 1.000 0.000 -3.792 7.110 2.144
2 -2.345 -10.158 -3.729 0.000 1.000 0.000 -3.729 6.429 4.084
3 3.522 -11.154 -3.690 0.000 1.000 0.000 -3.690 7.464 10.986
4 3.522 -11.154 -3.690 0.000 1.000 0.000 -3.690 7.464 10.986
5 6.295 -10.044 -0.070 0.000 1.000 0.000 -0.070 9.974 16.269
6 7.958 -9.582 -0.071 0.000 1.000 0.000 -0.071 9.511 17.468
7 7.958 -9.582 -0.071 0.000 1.000 0.000 -0.071 9.511 17.468
8 12.423 -7.370 -0.014 0.000 1.000 0.000 -0.014 7.356 19.779
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 3.526
QP_gap : 5.346
Delta_QP_KS: 1.820
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.137 -10.893 -3.759 0.000 1.000 0.000 -3.759 7.134 3.997
2 -3.137 -10.893 -3.759 0.000 1.000 0.000 -3.759 7.134 3.997
3 1.807 -10.623 -3.695 0.000 1.000 0.000 -3.695 6.927 8.734
4 1.807 -10.623 -3.695 0.000 1.000 0.000 -3.695 6.927 8.734
5 5.333 -8.820 -0.073 0.000 1.000 0.000 -0.073 8.747 14.080
6 5.333 -8.820 -0.073 0.000 1.000 0.000 -0.073 8.747 14.080
7 14.916 -10.508 -0.035 0.000 1.000 0.000 -0.035 10.473 25.389
8 14.916 -10.508 -0.035 0.000 1.000 0.000 -0.035 10.473 25.389
...
New Fermi energy : 4.575376E-01 Ha , 1.245023E+01 eV
New Exchange energy : -5.476570E-01 Ha , -1.490250E+01 eV
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bdgw 1 8 1 8 1 8
ecut 1.20000000E+01 Hartree
ecutsigx 8.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 1.20000000E+01 Hartree
ecutwfn3 1.20000000E+01 Hartree
ecutwfn4 1.20000000E+01 Hartree
etotal1 -8.3679743316E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
fcart1 -4.3179308345E-25 6.4768962518E-25 -8.6358616690E-25
4.3179308345E-25 -6.4768962518E-25 8.6358616690E-25
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
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
gwcalctyp 5
gw_icutcoul1 6
gw_icutcoul2 16
gw_icutcoul3 15
gw_icutcoul4 14
istwfk 1 1 1
ixc 11
ixc_sigma 40
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.44490200E+01
P mkmem 3
natom 2
nband 12
nbandhf 4
nbdbuf 4
ndtset 4
ngfft 24 24 24
nkpt 3
nkptgw 3
nkpthf 8
npwsigx1 0
npwsigx2 283
npwsigx3 283
npwsigx4 283
npwwfn1 0
npwwfn2 531
npwwfn3 531
npwwfn4 531
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 4
optdriver3 4
optdriver4 4
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 8.00000000E+00 Bohr
rcut4 8.00000000E+00 Bohr
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 -3.8836757286E-04 -3.8836757286E-04 -3.8836757286E-04
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
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
tolwfr 1.00000000E-16
typat 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] 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= 14.4 wall= 14.4
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 14.4 wall= 14.4
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