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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t09/t09.abi
- output file -> t09.abo
- root for input files -> t09i
- root for output files -> t09o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 40 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 2277 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 29.909 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.349 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 40 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 0
- mband = 5 mffmem = 1 mkmem = 1
mpw = 2277 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 29.909 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.349 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 40 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 0
- mband = 5 mffmem = 1 mkmem = 1
mpw = 2277 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 29.909 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.349 Mbytes ; DEN or POT disk file : 0.979 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 1.5000000000E+01 1.5000000000E+01 1.5000000000E+01 Bohr
amu 1.00794000E+00
bdgw 1 5 1 5
ecut 1.50000000E+01 Hartree
ecutsigx 1.50000000E+01 Hartree
ecutwfn 1.50000000E+01 Hartree
enunit 2
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
gwcalctyp1 0
gwcalctyp2 25
gwcalctyp3 25
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 0
istwfk 1
ixc_sigma 40
jdtset 1 2 3
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.06066017E+01
P mkmem 1
natom 1
nband 5 5
nbandhf 1
ndtset 3
ngfft 40 40 40
nkpt 1
nkptgw 1
nkpthf 1
npwsigx1 0
npwsigx2 2277
npwsigx3 2277
npwwfn1 0
npwwfn2 2277
npwwfn3 2277
nspden 2
nsppol 2
nstep 50
nsym 48
ntypat 1
occ 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occopt 2
optdriver1 0
optdriver2 4
optdriver3 4
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 -1.00000000E+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 225
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
symsigma 0
tolwfr1 1.00000000E-06
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
typat 1
usefock1 0
usefock2 1
usefock3 1
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2277, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 7.5000000 7.5000000 G(1)= -0.0666667 0.0666667 0.0666667
R(2)= 7.5000000 0.0000000 7.5000000 G(2)= 0.0666667 -0.0666667 0.0666667
R(3)= 7.5000000 7.5000000 0.0000000 G(3)= 0.0666667 0.0666667 -0.0666667
Unit cell volume ucvol= 8.4375000E+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= 40 40 40
ecut(hartree)= 15.000 => boxcut(ratio)= 2.16308
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
4.19870299E-02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2277.000 2277.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.47824486869232 -4.782E-01 7.577E-04 7.239E+01
ETOT 2 -0.48022270336114 -1.978E-03 7.097E-07 2.434E+01
At SCF step 2 max residual= 7.10E-07 < tolwfr= 1.00E-06 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.31314523E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.31314523E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.31314523E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 7.5000000, 7.5000000, ]
- [ 7.5000000, 0.0000000, 7.5000000, ]
- [ 7.5000000, 7.5000000, 0.0000000, ]
lattice_lengths: [ 10.60660, 10.60660, 10.60660, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.4375000E+02
convergence: {deltae: -1.978E-03, res2: 2.434E+01, residm: 7.097E-07, diffor: null, }
etotal : -4.80222703E-01
entropy : 0.00000000E+00
fermie : -2.70533307E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.31314523E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.31314523E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.31314523E-05, ]
pressure_GPa: -3.8634E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.699253 0.000000 0.699253 0.699253
---------------------------------------------------------------------
Sum: 0.699253 0.000000 0.699253 0.699253
Total magnetization (from the atomic spheres): 0.699253
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.278E-08; max= 70.973E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 15.000000000000 15.000000000000 15.000000000000 bohr
= 7.937658128850 7.937658128850 7.937658128850 angstroms
prteigrs : about to open file t09o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.27053 Average Vxc (hartree)= -0.07765
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.27053 -0.02049 0.13777 0.13777 0.13777
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16723 0.02335 0.17350 0.17350 0.17350
Fermi (or HOMO) energy (eV) = -7.36159 Average Vxc (eV)= -2.11309
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-7.36159 -0.55758 3.74884 3.74885 3.74886
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-4.55050 0.63526 4.72111 4.72113 4.72116
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.12051724895731E-01
hartree : 1.40685858800289E-01
xc : -2.65363883490977E-01
Ewald energy : -1.52828735803793E-01
psp_core : 4.97624057496752E-05
local_psp : -6.14817430168141E-01
non_local_psp : 0.00000000000000E+00
total_energy : -4.80222703361141E-01
total_energy_eV : -1.30675243194469E+01
band_energy : -2.70533306521880E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.31314523E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.31314523E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.31314523E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.8634E-01 GPa]
- sigma(1 1)= 3.86340601E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.86340601E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.86340601E-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: 1, nkpt: 1, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2277, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 25, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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 7.5000000 7.5000000 G(1)= -0.0666667 0.0666667 0.0666667
R(2)= 7.5000000 0.0000000 7.5000000 G(2)= 0.0666667 -0.0666667 0.0666667
R(3)= 7.5000000 7.5000000 0.0000000 G(3)= 0.0666667 0.0666667 -0.0666667
Unit cell volume ucvol= 8.4375000E+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/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 1
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000
Together with 48 symmetry operations and time-reversal symmetry
yields 1 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 1
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000
Together with 48 symmetry operations and time-reversal symmetry
yields 1 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 40x 40x 40
total number of points = 64000
Number of electrons calculated from density = 1.0000; Expected = 1.0000
average of density, n = 0.001185
r_s = 5.8619
omega_plasma = 3.3208 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t09i_DS2_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 1.0000; Expected = 1.0000
average of density, n = 0.001185
r_s = 5.8619
omega_plasma = 3.3208 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 1.0000
QP Band energy [Ha] = -2.70533306521880E-01
QP Hartree energy [Ha] = 1.40685858800289E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.8040 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 6.8040 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
>>>> For spin 2
Minimum direct gap = 5.1858 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 5.1858 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 2277
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 2277
number of bands 5
number of independent spin polarizations 2
number of spinorial components 1
number of k-points in IBZ 1
number of q-points in IBZ 1
number of symmetry operations 48
number of k-points in BZ 1
number of q-points in BZ 1
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])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 6.804
QP_gap : 14.826
Delta_QP_KS: 8.022
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -7.362 -9.521 -7.362 2.159 -15.735 0.000 1.000 0.000 -15.735 -6.214 -13.575 -13.578
2 -0.558 -3.010 -0.558 2.453 -1.202 0.000 1.000 0.000 -1.202 1.809 1.251 1.254
3 3.749 -3.883 3.749 7.632 -0.898 0.000 1.000 0.000 -0.898 2.985 6.734 6.733
4 3.749 -3.881 3.749 7.630 -0.897 0.000 1.000 0.000 -0.897 2.984 6.733 6.734
5 3.749 -3.883 3.749 7.631 -0.897 0.000 1.000 0.000 -0.897 2.985 6.734 6.735
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 2
KS_gap : 5.186
QP_gap : 3.491
Delta_QP_KS: -1.695
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -4.550 -3.855 -4.550 -0.696 0.000 0.000 1.000 0.000 0.000 3.855 -0.696 -1.090
2 0.635 -2.160 0.635 2.795 0.000 0.000 1.000 0.000 0.000 2.160 2.795 3.189
3 4.721 -2.363 4.721 7.084 0.000 0.000 1.000 0.000 0.000 2.363 7.084 7.083
4 4.721 -2.363 4.721 7.084 0.000 0.000 1.000 0.000 0.000 2.363 7.084 7.084
5 4.721 -2.362 4.721 7.083 0.000 0.000 1.000 0.000 0.000 2.362 7.083 7.085
...
New Fermi energy : -2.695242E-01 Ha , -7.334128E+00 eV
New Exchange energy : -2.891170E-01 Ha , -7.867274E+00 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 14.8324 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 14.8324 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
>>>> For spin 2
Minimum direct gap = 4.2792 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.2792 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
writing QP data on file : t09o_DS2_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -6.214 0.000) for band index: 1
>>>>> For spin 2 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 3.855 0.000) for band index: 1
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2277, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 25, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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 7.5000000 7.5000000 G(1)= -0.0666667 0.0666667 0.0666667
R(2)= 7.5000000 0.0000000 7.5000000 G(2)= 0.0666667 -0.0666667 0.0666667
R(3)= 7.5000000 7.5000000 0.0000000 G(3)= 0.0666667 0.0666667 -0.0666667
Unit cell volume ucvol= 8.4375000E+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 : 1
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000
Together with 48 symmetry operations and time-reversal symmetry
yields 1 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 1
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000
Together with 48 symmetry operations and time-reversal symmetry
yields 1 points in the full Brillouin Zone.
=== Spherical cutoff ===
Cutoff radius ......... 5.8619 [Bohr]
Volume of the sphere .. 843.75 [Bohr^3]
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
setmesh: FFT mesh size selected = 40x 40x 40
total number of points = 64000
Number of electrons calculated from density = 1.0000; Expected = 1.0000
average of density, n = 0.001185
r_s = 5.8619
omega_plasma = 3.3208 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t09i_DS3_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 1.0000; Expected = 1.0000
average of density, n = 0.001185
r_s = 5.8619
omega_plasma = 3.3208 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 1.0000
QP Band energy [Ha] = -2.70533306521880E-01
QP Hartree energy [Ha] = 1.40685858800289E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.8040 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 6.8040 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
>>>> For spin 2
Minimum direct gap = 5.1858 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 5.1858 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 2277
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 2277
number of bands 5
number of independent spin polarizations 2
number of spinorial components 1
number of k-points in IBZ 1
number of q-points in IBZ 1
number of symmetry operations 48
number of k-points in BZ 1
number of q-points in BZ 1
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])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 6.804
QP_gap : 14.524
Delta_QP_KS: 7.720
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -7.362 -9.521 -7.362 2.159 -15.501 0.000 1.000 0.000 -15.501 -5.980 -13.342 -13.357
2 -0.558 -3.010 -0.558 2.453 -1.270 0.000 1.000 0.000 -1.270 1.740 1.183 1.198
3 3.749 -3.883 3.749 7.632 -1.015 0.000 1.000 0.000 -1.015 2.868 6.616 6.615
4 3.749 -3.881 3.749 7.630 -1.015 0.000 1.000 0.000 -1.015 2.867 6.616 6.616
5 3.749 -3.883 3.749 7.631 -1.015 0.000 1.000 0.000 -1.015 2.868 6.617 6.617
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 2
KS_gap : 5.186
QP_gap : 3.491
Delta_QP_KS: -1.695
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -4.550 -3.855 -4.550 -0.696 0.000 0.000 1.000 0.000 0.000 3.855 -0.696 -1.090
2 0.635 -2.160 0.635 2.795 0.000 0.000 1.000 0.000 0.000 2.160 2.795 3.189
3 4.721 -2.363 4.721 7.084 0.000 0.000 1.000 0.000 0.000 2.363 7.084 7.083
4 4.721 -2.363 4.721 7.084 0.000 0.000 1.000 0.000 0.000 2.363 7.084 7.084
5 4.721 -2.362 4.721 7.083 0.000 0.000 1.000 0.000 0.000 2.362 7.083 7.085
...
New Fermi energy : -2.654559E-01 Ha , -7.223423E+00 eV
New Exchange energy : -2.848290E-01 Ha , -7.750592E+00 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 14.5548 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 14.5548 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
>>>> For spin 2
Minimum direct gap = 4.2792 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.2792 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
writing QP data on file : t09o_DS3_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -5.980 0.000) for band index: 1
>>>>> For spin 2 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 3.855 0.000) for band index: 1
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.5000000000E+01 1.5000000000E+01 1.5000000000E+01 Bohr
amu 1.00794000E+00
bdgw 1 5 1 5
ecut 1.50000000E+01 Hartree
ecutsigx 1.50000000E+01 Hartree
ecutwfn 1.50000000E+01 Hartree
enunit 2
etotal1 -4.8022270336E-01
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
gwcalctyp1 0
gwcalctyp2 25
gwcalctyp3 25
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 0
istwfk 1
ixc_sigma 40
jdtset 1 2 3
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.06066017E+01
P mkmem 1
natom 1
nband 5 5
nbandhf 1
ndtset 3
ngfft 40 40 40
nkpt 1
nkptgw 1
nkpthf 1
npwsigx1 0
npwsigx2 2277
npwsigx3 2277
npwwfn1 0
npwwfn2 2277
npwwfn3 2277
nspden 2
nsppol 2
nstep 50
nsym 48
ntypat 1
occ 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occopt 2
optdriver1 0
optdriver2 4
optdriver3 4
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 -1.00000000E+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 225
strten1 1.3131452324E-05 1.3131452324E-05 1.3131452324E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
symsigma 0
tolwfr1 1.00000000E-06
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
typat 1
usefock1 0
usefock2 1
usefock3 1
znucl 1.00000
================================================================================
- 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] Effect of self-consistency on quasiparticles in solids
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
- Comment: in case gwcalctyp >= 10.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.4 wall= 1.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 12 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.4 wall= 1.5
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