scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/paral/Refs/t75_MPI1.abo

1576 lines
72 KiB
Plaintext
Raw Permalink Blame History

.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 19h02 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/paral_t75_MPI1/t75.abi
- output file -> t75_MPI1.abo
- root for input files -> t75_MPI1i
- root for output files -> t75_MPI1o
DATASET 1 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 4693 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 35.296 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.145 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
DATASET 2 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -3 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 1
mpw = 4693 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 22.736 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.076 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
DATASET 3 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 4693 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 36.019 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.861 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
DATASET 4 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 4693 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 36.019 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.861 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
DATASET 5 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 4693 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 36.019 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.861 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
DATASET 6 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 4693 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 36.019 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.861 Mbytes ; DEN or POT disk file : 0.846 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 3.0000000000E+01 3.0000000000E+01 3.0000000000E+01 Bohr
amu 2.29897680E+01
bdgw4 1 10
bdgw6 1 10
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 2.00000000E-01 Hartree
ecuteps4 2.00000000E-01 Hartree
ecuteps5 2.00000000E-01 Hartree
ecuteps6 2.00000000E-01 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 6.00000000E+00 Hartree
ecutsigx5 0.00000000E+00 Hartree
ecutsigx6 6.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 6.00000000E+00 Hartree
ecutwfn4 6.00000000E+00 Hartree
ecutwfn5 6.00000000E+00 Hartree
ecutwfn6 6.00000000E+00 Hartree
enunit 1
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 0
getden5 0
getden6 0
getqps1 0
getqps2 0
getqps3 0
getqps4 0
getqps5 4
getqps6 4
getscr1 0
getscr2 0
getscr3 0
getscr4 3
getscr5 0
getscr6 5
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
getwfk5 2
getwfk6 2
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 28
gwcalctyp4 28
gwcalctyp5 18
gwcalctyp6 18
gwcomp1 0
gwcomp2 0
gwcomp3 1
gwcomp4 1
gwcomp5 1
gwcomp6 1
gwencomp1 2.0000000000E+00 Hartree
gwencomp2 2.0000000000E+00 Hartree
gwencomp3 1.0000000000E-01 Hartree
gwencomp4 1.0000000000E-01 Hartree
gwencomp5 1.0000000000E-01 Hartree
gwencomp6 1.0000000000E-01 Hartree
gwmem1 11
gwmem2 11
gwmem3 0
gwmem4 0
gwmem5 0
gwmem6 0
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 0
gw_icutcoul4 0
gw_icutcoul5 0
gw_icutcoul6 0
inclvkb1 2
inclvkb2 2
inclvkb3 0
inclvkb4 2
inclvkb5 0
inclvkb6 2
iscf1 7
iscf2 -3
iscf3 7
iscf4 7
iscf5 7
iscf6 7
istwfk 1
ixc 7
jdtset 1 2 3 4 5 6
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 2.12132034E+04
P mkmem 1
natom 2
nband1 2
nband2 15
nband3 12
nband4 12
nband5 12
nband6 12
nbdbuf1 0
nbdbuf2 3
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
ndtset 6
ngfft 48 48 48
nkpt 1
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
nkptgw5 0
nkptgw6 1
npweps1 0
npweps2 0
npweps3 27
npweps4 27
npweps5 27
npweps6 27
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 4693
npwsigx5 0
npwsigx6 4693
npwwfn1 0
npwwfn2 0
npwwfn3 4693
npwwfn4 4693
npwwfn5 4693
npwwfn6 4693
nstep 50
nsym 16
ntypat 1
occ1 2.000000 0.000000
occ2 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
occ3 2.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ6 2.000000 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
optdriver5 3
optdriver6 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 5.00000000E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
ppmfrq5 5.00000000E-01 Hartree
ppmfrq6 0.00000000E+00 Hartree
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 1.05000000E+01 Bohr
rcut4 1.05000000E+01 Bohr
rcut5 1.05000000E+01 Bohr
rcut6 1.05000000E+01 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 139
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
symsigma 0
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
typat 1 1
xangst 1.5875316258E+00 4.4062854081E-17 -4.4062854081E-17
-1.5875316258E+00 -4.4062854081E-17 4.4062854081E-17
xcart 3.0000000000E+00 8.3266726847E-17 -8.3266726847E-17
-3.0000000000E+00 -8.3266726847E-17 8.3266726847E-17
xred -1.0000000000E-01 1.0000000000E-01 1.0000000000E-01
1.0000000000E-01 -1.0000000000E-01 -1.0000000000E-01
znucl 11.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4693, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 15.0000000 15.0000000 G(1)= -0.0333333 0.0333333 0.0333333
R(2)= 15.0000000 0.0000000 15.0000000 G(2)= 0.0333333 -0.0333333 0.0333333
R(3)= 15.0000000 15.0000000 0.0000000 G(3)= 0.0333333 0.0333333 -0.0333333
Unit cell volume ucvol= 6.7500000E+03 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= 48 48 48
ecut(hartree)= 6.000 => boxcut(ratio)= 2.05208
--- 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/11na.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/11na.pspnc
- Troullier-Martins psp for element Na Mon Oct 31 11:14:49 EST 1994
- 11.00000 1.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.613 6.900 1 2.9359409 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.769 1.167 1 3.1646217 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.991 2.977 0 2.9359409 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09488187080490 1.31996662950249 10.58981932283911 rchrg,fchrg,qchrg
pspatm : epsatm= 10.64390676
--- l ekb(1:nproj) -->
0 1.300581
1 0.590411
pspatm: atomic psp has been read and splines computed
4.25756270E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 4693.000 4693.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -13.269726779947 -1.327E+01 2.336E-04 2.343E+01
ETOT 2 -13.276251679424 -6.525E-03 1.611E-08 8.948E+00
ETOT 3 -13.277304500325 -1.053E-03 3.308E-07 4.237E+00
ETOT 4 -13.277591286878 -2.868E-04 1.427E-07 1.665E+00
ETOT 5 -13.277661051690 -6.976E-05 1.774E-08 4.992E-01
ETOT 6 -13.277693027433 -3.198E-05 1.846E-08 4.811E-02
ETOT 7 -13.277695319499 -2.292E-06 1.019E-09 1.004E-02
ETOT 8 -13.277695462123 -1.426E-07 1.699E-10 3.679E-03
ETOT 9 -13.277695474010 -1.189E-08 2.011E-11 1.463E-03
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.189E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.16984330E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.28120984E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.28120984E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 15.0000000, 15.0000000, ]
- [ 15.0000000, 0.0000000, 15.0000000, ]
- [ 15.0000000, 15.0000000, 0.0000000, ]
lattice_lengths: [ 21.21320, 21.21320, 21.21320, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.7500000E+03
convergence: {deltae: -1.189E-08, res2: 1.463E-03, residm: 2.011E-11, diffor: null, }
etotal : -1.32776955E+01
entropy : 0.00000000E+00
fermie : -1.14425145E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.16984330E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.28120984E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.28120984E-06, ]
pressure_GPa: -4.6409E-02
xred :
- [ -1.0000E-01, 1.0000E-01, 1.0000E-01, Na]
- [ 1.0000E-01, -1.0000E-01, -1.0000E-01, Na]
cartesian_forces: # hartree/bohr
- [ -8.80177975E-04, -1.55765819E-20, 1.55765819E-20, ]
- [ 8.80177975E-04, 1.55765819E-20, -1.55765819E-20, ]
force_length_stats: {min: 8.80177975E-04, max: 8.80177975E-04, mean: 8.80177975E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.07455769
2 2.00000 0.07455769
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.512E-12; max= 20.105E-12
reduced coordinates (array xred) for 2 atoms
-0.100000000000 0.100000000000 0.100000000000
0.100000000000 -0.100000000000 -0.100000000000
rms dE/dt= 1.0780E-02; max dE/dt= 1.3203E-02; dE/dt below (all hartree)
1 0.000000000000 0.013202669619 0.013202669619
2 0.000000000000 -0.013202669619 -0.013202669619
cartesian coordinates (angstrom) at end:
1 1.58753162577000 0.00000000000000 -0.00000000000000
2 -1.58753162577000 -0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00088017797459 -0.00000000000000 0.00000000000000
2 0.00088017797459 0.00000000000000 -0.00000000000000
frms,max,avg= 5.0817099E-04 8.8017797E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.04526056742958 -0.00000000000000 0.00000000000000
2 0.04526056742958 0.00000000000000 -0.00000000000000
frms,max,avg= 2.6131201E-02 4.5260567E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 30.000000000000 30.000000000000 30.000000000000 bohr
= 15.875316257700 15.875316257700 15.875316257700 angstroms
prteigrs : about to open file t75_MPI1o_DS1_EIG
Fermi (or HOMO) energy (eV) = -3.11367 Average Vxc (eV)= -1.87096
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.11367 -1.69556
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.15360712926585E-01
hartree : 1.24872166403129E-01
xc : -1.31964737302469E+01
Ewald energy : -1.28271980544043E-01
psp_core : 6.30750030220281E-03
local_psp : -3.21634924609094E-01
non_local_psp : 1.22144781758522E-01
total_energy : -1.32776954740096E+01
total_energy_eV : -3.61304468319460E+02
band_energy : -2.28850290887550E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.16984330E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.28120984E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.28120984E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.6409E-02 GPa]
- sigma(1 1)= 6.38389833E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.76944885E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.76944885E-02 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: 1, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4693, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -3, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 15.0000000 15.0000000 G(1)= -0.0333333 0.0333333 0.0333333
R(2)= 15.0000000 0.0000000 15.0000000 G(2)= 0.0333333 -0.0333333 0.0333333
R(3)= 15.0000000 15.0000000 0.0000000 G(3)= 0.0333333 0.0333333 -0.0333333
Unit cell volume ucvol= 6.7500000E+03 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= 48 48 48
ecut(hartree)= 6.000 => boxcut(ratio)= 2.05208
--------------------------------------------------------------------------------
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
prteigrs : about to open file t75_MPI1o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
3.77E-11 9.95E-12 4.68E-11 5.03E-12 7.88E-11 1.38E-11 2.56E-11 7.28E-11
4.52E-11 4.22E-11 3.01E-11 6.57E-11 1.83E-11 9.08E-11 1.12E-11
-1.1445E-01 -6.2348E-02 -2.8558E-02 -2.8558E-02 -2.8261E-02 -2.0711E-03
-2.0711E-03 6.8356E-03 2.3015E-02 2.6944E-02 2.9796E-02 3.3104E-02
4.1133E-02 4.1133E-02 4.9141E-02
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 15.0000000, 15.0000000, ]
- [ 15.0000000, 0.0000000, 15.0000000, ]
- [ 15.0000000, 15.0000000, 0.0000000, ]
lattice_lengths: [ 21.21320, 21.21320, 21.21320, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.7500000E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.883E-11, diffor: 0.000E+00, }
etotal : -1.32776955E+01
entropy : 0.00000000E+00
fermie : -1.14451229E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ -1.0000E-01, 1.0000E-01, 1.0000E-01, Na]
- [ 1.0000E-01, -1.0000E-01, -1.0000E-01, Na]
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 0.00000000
2 2.00000 0.00000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.483E-12; max= 78.826E-12
reduced coordinates (array xred) for 2 atoms
-0.100000000000 0.100000000000 0.100000000000
0.100000000000 -0.100000000000 -0.100000000000
cartesian coordinates (angstrom) at end:
1 1.58753162577000 0.00000000000000 -0.00000000000000
2 -1.58753162577000 -0.00000000000000 0.00000000000000
length scales= 30.000000000000 30.000000000000 30.000000000000 bohr
= 15.875316257700 15.875316257700 15.875316257700 angstroms
prteigrs : about to open file t75_MPI1o_DS2_EIG
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.11438 -1.69657 -0.77709 -0.77709 -0.76903 -0.05636 -0.05636 0.18601
0.62628 0.73319 0.81079 0.90079 1.11927 1.11927 1.33718
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.15401447518148E-01
hartree : 1.24872166403129E-01
xc : -1.31964737302469E+01
Ewald energy : -1.28271980544043E-01
psp_core : 6.30750030220281E-03
local_psp : -3.21634924609094E-01
non_local_psp : 1.22187212799197E-01
total_energy : -1.32776123083774E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.28902457564265E-01
Ewald energy : -1.28271980544043E-01
psp_core : 6.30750030220281E-03
xc_dc : -1.29268285551051E+01
total_energy_dc : -1.32776954929112E+01
...
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4693, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 28, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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 15.0000000 15.0000000 G(1)= -0.0333333 0.0333333 0.0333333
R(2)= 15.0000000 0.0000000 15.0000000 G(2)= 0.0333333 -0.0333333 0.0333333
R(3)= 15.0000000 15.0000000 0.0000000 G(3)= 0.0333333 0.0333333 -0.0333333
Unit cell volume ucvol= 6.7500000E+03 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 16 symmetry operations and time-reversal symmetry
yields 1 points in the full Brillouin Zone.
==== Q-mesh for the 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 16 symmetry operations and time-reversal symmetry
yields 1 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 27x 27x 27
total number of points = 19683
=== Spherical cutoff ===
Cutoff radius ......... 10.5000 [Bohr]
Volume of the sphere .. 4849.05 [Bohr^3]
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 1
- Remaining bands to be divided among processors nbcw = 11
- Number of bands treated by each node ~11
rdqps: reading QP wavefunctions of the previous step
looking for file t75_MPI1i_DS3_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.000296
r_s = 9.3053
omega_plasma = 1.6604 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.360569E+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 0.001 -0.001 -0.001 0.001 0.001 -0.001 -0.001 0.001
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
2 0.001 -32.240 15.987 10.702 -15.991 -5.032 3.908 10.702 -15.991
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
2 0.000 -0.989 0.146 0.074 -0.198 0.124 -0.124 0.074 -0.198
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 1.0000
dielectric constant without local fields = 1.0000
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 172.38 [%]
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
1.000 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
1 2 3 4 5 6 7 8 9
1.000 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
Upper and lower wings at the 2 th omega 0.0000 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1.000 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
1 2 3 4 5 6 7 8 9
1.000 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
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4693, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 28, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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 15.0000000 15.0000000 G(1)= -0.0333333 0.0333333 0.0333333
R(2)= 15.0000000 0.0000000 15.0000000 G(2)= 0.0333333 -0.0333333 0.0333333
R(3)= 15.0000000 15.0000000 0.0000000 G(3)= 0.0333333 0.0333333 -0.0333333
Unit cell volume ucvol= 6.7500000E+03 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 16 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 16 symmetry operations and time-reversal symmetry
yields 1 points in the full Brillouin Zone.
=== Spherical cutoff ===
Cutoff radius ......... 10.5000 [Bohr]
Volume of the sphere .. 4849.05 [Bohr^3]
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
setmesh: FFT mesh size selected = 48x 48x 48
total number of points = 110592
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.000296
r_s = 9.3053
omega_plasma = 1.6604 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t75_MPI1i_DS4_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.000296
r_s = 9.3053
omega_plasma = 1.6604 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 2.0000
QP Band energy [Ha] = -2.28902457564265E-01
QP Hartree energy [Ha] = 1.24911260484625E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 1.4178 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.4178 [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:
MODEL GW with PLASMON POLE MODEL 1
number of plane-waves for SigmaX 4693
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 4693
number of bands 12
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 1
number of q-points in IBZ 1
number of symmetry operations 16
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
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 4693
number of bands 12
number of q-points in IBZ 1
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 1.418
QP_gap : 4.453
Delta_QP_KS: 3.036
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.114 -4.001 -3.114 0.887 -5.296 -0.281 1.000 0.000 -5.577 -1.576 -4.690 -4.711
2 -1.697 -3.323 -1.697 1.626 -1.268 -0.595 1.000 0.000 -1.863 1.460 -0.237 -0.237
3 -0.777 -3.218 -0.777 2.441 -0.958 -0.928 1.000 0.000 -1.885 1.333 0.556 0.236
4 -0.777 -3.218 -0.777 2.441 -0.958 -0.928 1.000 0.000 -1.885 1.333 0.556 0.556
5 -0.769 -2.417 -0.769 1.648 -0.717 -0.687 1.000 0.000 -1.403 1.013 0.244 0.556
6 -0.056 -2.189 -0.056 2.133 -0.331 -1.072 1.000 0.000 -1.403 0.786 0.730 0.730
7 -0.056 -2.189 -0.056 2.133 -0.331 -1.072 1.000 0.000 -1.403 0.786 0.730 0.730
8 0.186 -2.206 0.186 2.392 -0.239 -1.416 1.000 0.000 -1.655 0.550 0.736 0.765
9 0.626 -1.655 0.626 2.281 -0.165 -0.879 1.000 0.000 -1.045 0.610 1.237 1.237
10 0.733 -1.298 0.733 2.031 -0.090 -0.619 1.000 0.000 -0.708 0.589 1.322 1.322
...
New Fermi energy : -9.091720E-02 Ha , -2.473983E+00 eV
New Exchange energy : -1.946308E-01 Ha , -5.296173E+00 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 4.4740 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.4740 [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 : t75_MPI1o_DS4_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -1.576 -0.000) for band index: 1
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4693, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 18, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getqps/=0, take file _QPS from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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 15.0000000 15.0000000 G(1)= -0.0333333 0.0333333 0.0333333
R(2)= 15.0000000 0.0000000 15.0000000 G(2)= 0.0333333 -0.0333333 0.0333333
R(3)= 15.0000000 15.0000000 0.0000000 G(3)= 0.0333333 0.0333333 -0.0333333
Unit cell volume ucvol= 6.7500000E+03 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 16 symmetry operations and time-reversal symmetry
yields 1 points in the full Brillouin Zone.
==== Q-mesh for the 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 16 symmetry operations and time-reversal symmetry
yields 1 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 27x 27x 27
total number of points = 19683
=== Spherical cutoff ===
Cutoff radius ......... 10.5000 [Bohr]
Volume of the sphere .. 4849.05 [Bohr^3]
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 1
- Remaining bands to be divided among processors nbcw = 11
- Number of bands treated by each node ~11
rdqps: reading QP wavefunctions of the previous step
looking for file t75_MPI1o_DS4_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.000296
r_s = 9.3053
omega_plasma = 1.6604 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.360569E+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 -14.523 4.762 3.283 -6.051 -1.080 1.123 3.283 -6.051
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
2 0.000 -1.869 0.472 0.294 -0.602 0.036 -0.003 0.294 -0.602
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 1.0000
dielectric constant without local fields = 1.0000
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 344.18 [%]
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
1.000 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
1 2 3 4 5 6 7 8 9
1.000 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
Upper and lower wings at the 2 th omega 0.0000 13.6057 [eV]
1 2 3 4 5 6 7 8 9
1.000 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
1 2 3 4 5 6 7 8 9
1.000 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
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4693, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 18, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 5.
mkfilename : getqps/=0, take file _QPS from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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 15.0000000 15.0000000 G(1)= -0.0333333 0.0333333 0.0333333
R(2)= 15.0000000 0.0000000 15.0000000 G(2)= 0.0333333 -0.0333333 0.0333333
R(3)= 15.0000000 15.0000000 0.0000000 G(3)= 0.0333333 0.0333333 -0.0333333
Unit cell volume ucvol= 6.7500000E+03 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 16 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 16 symmetry operations and time-reversal symmetry
yields 1 points in the full Brillouin Zone.
=== Spherical cutoff ===
Cutoff radius ......... 10.5000 [Bohr]
Volume of the sphere .. 4849.05 [Bohr^3]
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
setmesh: FFT mesh size selected = 48x 48x 48
total number of points = 110592
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.000296
r_s = 9.3053
omega_plasma = 1.6604 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t75_MPI1o_DS4_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.000296
r_s = 9.3053
omega_plasma = 1.6604 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 2.0000
QP Band energy [Ha] = -3.46252132112235E-01
QP Hartree energy [Ha] = 1.12220384701288E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 1.4178 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.4178 [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:
MODEL GW with PLASMON POLE MODEL 1
number of plane-waves for SigmaX 4693
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 4693
number of bands 12
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 1
number of q-points in IBZ 1
number of symmetry operations 16
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
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 4693
number of bands 12
number of q-points in IBZ 1
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies only
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 4.474
QP_gap : 4.308
Delta_QP_KS: -0.166
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.114 -4.001 -4.711 0.641 -5.061 -0.200 1.000 0.000 -5.261 0.091 -4.620 -4.620
2 -1.697 -3.323 -0.237 1.648 -1.403 -0.558 1.000 0.000 -1.960 -0.076 -0.313 -0.313
3 -0.777 -3.218 0.236 1.430 -0.706 -0.494 1.000 0.000 -1.200 -0.006 0.229 0.229
4 -0.777 -3.218 0.556 2.310 -0.921 -0.827 1.000 0.000 -1.748 0.007 0.563 0.563
5 -0.769 -2.417 0.556 2.310 -0.921 -0.827 1.000 0.000 -1.748 0.007 0.563 0.563
6 -0.056 -2.189 0.730 2.155 -0.372 -0.790 1.000 0.000 -1.162 0.263 0.993 0.993
7 -0.056 -2.189 0.730 2.155 -0.372 -0.790 1.000 0.000 -1.162 0.263 0.993 0.993
8 0.186 -2.206 0.765 2.643 -0.338 -0.905 1.000 0.000 -1.242 0.636 1.401 1.401
9 0.626 -1.655 1.237 2.236 -0.156 -0.631 1.000 0.000 -0.787 0.213 1.449 1.445
10 0.733 -1.298 1.322 2.055 -0.102 -0.508 1.000 0.000 -0.610 0.123 1.445 1.449
...
New Fermi energy : -9.064780E-02 Ha , -2.466652E+00 eV
New Exchange energy : -1.859967E-01 Ha , -5.061226E+00 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 4.3077 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.3077 [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 : t75_MPI1o_DS6_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 0.636 0.000) for band index: 8
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 3.0000000000E+01 3.0000000000E+01 3.0000000000E+01 Bohr
amu 2.29897680E+01
bdgw4 1 10
bdgw6 1 10
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 2.00000000E-01 Hartree
ecuteps4 2.00000000E-01 Hartree
ecuteps5 2.00000000E-01 Hartree
ecuteps6 2.00000000E-01 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 6.00000000E+00 Hartree
ecutsigx5 0.00000000E+00 Hartree
ecutsigx6 6.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 6.00000000E+00 Hartree
ecutwfn4 6.00000000E+00 Hartree
ecutwfn5 6.00000000E+00 Hartree
ecutwfn6 6.00000000E+00 Hartree
enunit 1
etotal1 -1.3277695474E+01
etotal2 -1.3277695474E+01
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
etotal6 0.0000000000E+00
fcart1 -8.8017797459E-04 -1.5576581867E-20 1.5576581867E-20
8.8017797459E-04 1.5576581867E-20 -1.5576581867E-20
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 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
getden5 0
getden6 0
getqps1 0
getqps2 0
getqps3 0
getqps4 0
getqps5 4
getqps6 4
getscr1 0
getscr2 0
getscr3 0
getscr4 3
getscr5 0
getscr6 5
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
getwfk5 2
getwfk6 2
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 28
gwcalctyp4 28
gwcalctyp5 18
gwcalctyp6 18
gwcomp1 0
gwcomp2 0
gwcomp3 1
gwcomp4 1
gwcomp5 1
gwcomp6 1
gwencomp1 2.0000000000E+00 Hartree
gwencomp2 2.0000000000E+00 Hartree
gwencomp3 1.0000000000E-01 Hartree
gwencomp4 1.0000000000E-01 Hartree
gwencomp5 1.0000000000E-01 Hartree
gwencomp6 1.0000000000E-01 Hartree
gwmem1 11
gwmem2 11
gwmem3 0
gwmem4 0
gwmem5 0
gwmem6 0
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 0
gw_icutcoul4 0
gw_icutcoul5 0
gw_icutcoul6 0
inclvkb1 2
inclvkb2 2
inclvkb3 0
inclvkb4 2
inclvkb5 0
inclvkb6 2
iscf1 7
iscf2 -3
iscf3 7
iscf4 7
iscf5 7
iscf6 7
istwfk 1
ixc 7
jdtset 1 2 3 4 5 6
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 2.12132034E+04
P mkmem 1
natom 2
nband1 2
nband2 15
nband3 12
nband4 12
nband5 12
nband6 12
nbdbuf1 0
nbdbuf2 3
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
ndtset 6
ngfft 48 48 48
nkpt 1
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
nkptgw5 0
nkptgw6 1
npweps1 0
npweps2 0
npweps3 27
npweps4 27
npweps5 27
npweps6 27
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 4693
npwsigx5 0
npwsigx6 4693
npwwfn1 0
npwwfn2 0
npwwfn3 4693
npwwfn4 4693
npwwfn5 4693
npwwfn6 4693
nstep 50
nsym 16
ntypat 1
occ1 2.000000 0.000000
occ2 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
occ3 2.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ6 2.000000 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
optdriver5 3
optdriver6 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 5.00000000E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
ppmfrq5 5.00000000E-01 Hartree
ppmfrq6 0.00000000E+00 Hartree
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 1.05000000E+01 Bohr
rcut4 1.05000000E+01 Bohr
rcut5 1.05000000E+01 Bohr
rcut6 1.05000000E+01 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 139
strten1 2.1698433037E-06 1.2812098381E-06 1.2812098381E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 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
symsigma 0
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
typat 1 1
xangst 1.5875316258E+00 4.4062854081E-17 -4.4062854081E-17
-1.5875316258E+00 -4.4062854081E-17 4.4062854081E-17
xcart 3.0000000000E+00 8.3266726847E-17 -8.3266726847E-17
-3.0000000000E+00 -8.3266726847E-17 8.3266726847E-17
xred -1.0000000000E-01 1.0000000000E-01 1.0000000000E-01
1.0000000000E-01 -1.0000000000E-01 -1.0000000000E-01
znucl 11.00000
================================================================================
- 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] Accurate GW self-energies in a plane-wave basis using only a few empty states:
- towards large systems. F. Bruneval, X. Gonze, Phys. Rev. B 78, 085125 (2008).
- Comment: to be cited for non-vanishing gwcomp. Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2008
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- Proc. 0 individual time (sec): cpu= 3.1 wall= 5.5
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 27 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.1 wall= 5.5
Reference in New Issue View Git Blame Copy Permalink