scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v9/Refs/t54.abo

818 lines
42 KiB
Plaintext
Raw Permalink Blame History

.Version 10.2.4.2 of ABINIT, released Nov 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 : Tue 19 Nov 2024.
- ( at 18h46 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/TestBot_MPI1/v9_t50-t51-t52-t53-t54-t55-t56/t54.abi
- output file -> t54.abo
- root for input files -> t54i
- root for output files -> t54o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 8
mpw = 332 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 4.102 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.326 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 8
mpw = 332 nfft = 8000 nkpt = 8
================================================================================
P This job should need less than 4.102 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.326 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.7034680500E+00 6.7034680500E+00 6.7034680500E+00 Bohr
amu 1.20110000E+01
ddb_ngqpt 2 2 2
ecut 2.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
eph_extrael 1.00000000E-06
eph_ngqpt_fine 4 4 4
eph_task1 5
eph_task2 -4
- fftalg 512
getddb 20
getdvdb1 0
getdvdb2 -1
getwfk 20
gw_qprange 2
istwfk 1 0 1 0 0 0 1 0
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.89602709E+01
P mkmem 8
natom 2
nband 8
ndtset 2
ngfft 20 20 20
nkpt 8
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
optdriver 7
prtphdos 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-16
tmesh 5.00000000E+00 2.95000000E+02 2.00000000E+00
typat 1 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.8683062764E-01 8.8683062764E-01 8.8683062764E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6758670125E+00 1.6758670125E+00 1.6758670125E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: 5, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 20.
mkfilename : getddb/=0, take file _DDB from output of DATASET 20.
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)
- Reading DDB from file: t54o_DS20_DDB
- Reading DVDB from file: t54o_DS20_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
Unit cell volume ucvol= 7.5307571E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 3 blocks has been read.
- Cannot find dielectric tensor and Born effective charges in DDB file: t54o_DS20_DDB
Values initialized with zeros.
- Cannot find quadrupole tensor in DDB file: t54o_DS20_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 8
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
The interatomic forces have been obtained
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
1.48144565E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
Interpolation of the electron-phonon coupling potential
From coarse q-mesh: [2, 2, 2] to: [4, 4, 4]
Number of q-points found in input DVDB: 3
Number of q-points requiring Fourier interpolation 5
Interpolation of the electron-phonon coupling potential completed
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: -4, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 20.
mkfilename : getddb/=0, take file _DDB from output of DATASET 20.
mkfilename : getdvdb/=0, take file _DVDB 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)
- Reading GS states from WFK file: t54o_DS20_WFK
- Reading DDB from file: t54o_DS20_DDB
- Reading DVDB from file: t54o_DS1_DVDB
Changing occupation scheme as input occopt and tsmear differ from those read from WFK file.
From WFK file: occopt = 1, tsmear = 0.010000
From input: occopt = 3, tsmear = 0.010000
Adding eph_extrael: 1.000000E-06 to input nelect: 8.000000E+00
Old fermi level: 5.483715E-01, with nelect: 8.000000E+00
New fermi level: 5.485002E-01, with nelect: 8.000001E+00
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
Unit cell volume ucvol= 7.5307571E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 C
2) 0.2500000 0.2500000 0.2500000 C
DDB file with 3 blocks has been read.
- Cannot find dielectric tensor and Born effective charges in DDB file: t54o_DS20_DDB
Values initialized with zeros.
- Cannot find quadrupole tensor in DDB file: t54o_DS20_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 8
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
The interatomic forces have been obtained
--------------------------------------------------------------------------------
=== Gaps, band edges and relative position wrt Fermi level ===
Indirect band gap semiconductor
Fundamental gap: 4.517 (eV)
VBM: 12.800 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 17.318 (eV) at k: [ 2.5000E-01, 2.5000E-01, 0.0000E+00]
Direct gap: 5.626 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Position of CBM/VBM with respect to the Fermi level:
Notations: mu_e = Fermi level, D_v = (mu_e - VBM), D_c = (CBM - mu_e)
T(K) kT (eV) mu_e (eV) D_v (eV) D_c (eV)
5.0 0.000 17.312 4.512 0.005
300.0 0.026 17.004 4.204 0.314
Number of bands in e-ph self-energy sum: 7
From bsum_start: 1 to bsum_stop: 7
Symsigma: 1 Timrev: 1
Method for q-space integration: Tetrahedron method
Tolerance for integration weights < 1.000000E-12 1.000000E-12
eph_phwinfact: 1.10
Only the Imaginary part of Sigma will be computed.
Number of frequencies along the real axis: 0 , Step: 0.000 [eV]
Number of frequency in generalized Eliashberg functions: 0
Number of temperatures: 2 From: 5.000000E+00 to 3.000000E+02 [K]
Ab-initio q-mesh from DDB file: [2, 2, 2]
Q-mesh used for self-energy integration [ngqpt]: [4, 4, 4]
Number of q-points in the IBZ: 8
asr: 1 chneut: 1
dipdip: 1 symdynmat: 1
Number of k-points for self-energy corrections: 8
Including all final {mk+q} states inside energy window: [-.934 ***** ] [eV]
List of k-points for self-energy corrections:
1 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 2 7
2 1 [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 6
3 1 [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 2 6
4 1 [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 2 6
5 1 [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 2 6
6 1 [-2.5000E-01, 2.5000E-01, 0.0000E+00] 2 6
7 1 [ 5.0000E-01, 5.0000E-01, 0.0000E+00] 1 6
8 1 [-2.5000E-01, 5.0000E-01, 2.5000E-01] 1 6
=== MPI parallelism ===
P Allocating and summing bands from my_bsum_start: 1 up to my_bsum_stop: 7
P Number of CPUs for parallelism over perturbations: 1
P Number of perturbations treated by this CPU: 6
P Number of CPUs for parallelism over q-points: 1
P Number of q-points in the IBZ treated by this proc: 8 of 8
P Number of CPUs for parallelism over bands: 1
P Number of CPUs for parallelism over spins: 1
P Number of CPUs for parallelism over k-points: 1
P Number of k-point in Sigma_nk treated by this proc: 8 of 8
DVDB file contains all q-points in the IBZ --> Reading DFPT potentials from file.
================================================================================
Final results in eV.
Notations:
eKS: Kohn-Sham energy. eQP: quasi-particle energy.
eQP - eKS: Difference between the QP and the KS energy.
SE1(eKS): Real part of the self-energy computed at the KS energy, SE2 for imaginary part.
Z(eKS): Renormalization factor.
FAN: Real part of the Fan term at eKS. DW: Debye-Waller term.
DeKS: KS energy difference between this band and band-1, DeQP same meaning but for eQP.
OTMS: On-the-mass-shell approximation with eQP ~= eKS + Sigma(omega=eKS)
TAU(eKS): Lifetime in femtoseconds computed at the KS energy.
mu_e: Fermi level for given (T, nelect)
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 5.0 [K], mu_e: 17.312
B eKS SE2(eKS) TAU(eKS) DeKS
2 12.800 0.000 999999.0 0.000
3 12.800 0.000 999999.0 0.000
4 12.800 0.000 999999.0 0.000
5 18.426 0.115 2.9 5.626
6 18.426 0.115 2.9 0.000
7 18.426 0.115 2.9 0.000
KS gap: 5.626 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 300.0 [K], mu_e: 17.004
B eKS SE2(eKS) TAU(eKS) DeKS
2 12.800 0.000 377704.9 0.000
3 12.800 0.000 377704.9 0.000
4 12.800 0.000 377704.9 0.000
5 18.426 0.118 2.8 5.626
6 18.426 0.118 2.8 0.000
7 18.426 0.118 2.8 0.000
KS gap: 5.626 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 2.5000E-01, 0.0000E+00, 0.0000E+00], T: 5.0 [K], mu_e: 17.312
B eKS SE2(eKS) TAU(eKS) DeKS
2 6.210 0.112 3.0 0.000
3 11.056 0.032 10.3 4.846
4 11.056 0.032 10.3 0.000
5 20.688 0.385 0.9 9.632
6 20.688 0.385 0.9 0.000
KS gap: 9.632 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 2.5000E-01, 0.0000E+00, 0.0000E+00], T: 300.0 [K], mu_e: 17.004
B eKS SE2(eKS) TAU(eKS) DeKS
2 6.210 0.114 2.9 0.000
3 11.056 0.032 10.2 4.846
4 11.056 0.032 10.2 0.000
5 20.688 0.393 0.8 9.632
6 20.688 0.393 0.8 0.000
KS gap: 9.632 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 5.0000E-01, 0.0000E+00, 0.0000E+00], T: 5.0 [K], mu_e: 17.312
B eKS SE2(eKS) TAU(eKS) DeKS
2 -0.746 0.022 14.6 0.000
3 9.967 0.108 3.1 10.714
4 9.967 0.108 3.1 0.000
5 21.328 0.185 1.8 11.360
6 21.328 0.185 1.8 0.000
KS gap: 11.360 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 5.0000E-01, 0.0000E+00, 0.0000E+00], T: 300.0 [K], mu_e: 17.004
B eKS SE2(eKS) TAU(eKS) DeKS
2 -0.746 0.023 14.5 0.000
3 9.967 0.110 3.0 10.714
4 9.967 0.110 3.0 0.000
5 21.328 0.189 1.7 11.360
6 21.328 0.189 1.7 0.000
KS gap: 11.360 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 2.5000E-01, 2.5000E-01, 0.0000E+00], T: 5.0 [K], mu_e: 17.312
B eKS SE2(eKS) TAU(eKS) DeKS
2 8.403 0.224 1.5 0.000
3 8.627 0.173 1.9 0.224
4 8.627 0.173 1.9 0.000
5 17.318 0.000 999999.0 8.690
6 23.137 0.274 1.2 5.820
KS gap: 8.690 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 2.5000E-01, 2.5000E-01, 0.0000E+00], T: 300.0 [K], mu_e: 17.004
B eKS SE2(eKS) TAU(eKS) DeKS
2 8.403 0.228 1.4 0.000
3 8.627 0.175 1.9 0.224
4 8.627 0.175 1.9 0.000
5 17.318 0.000 17231.9 8.690
6 23.137 0.292 1.1 5.820
KS gap: 8.690 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 5.0000E-01, 2.5000E-01, 0.0000E+00], T: 5.0 [K], mu_e: 17.312
B eKS SE2(eKS) TAU(eKS) DeKS
2 1.990 0.072 4.6 0.000
3 6.030 0.129 2.5 4.040
4 7.856 0.141 2.3 1.826
5 18.930 0.172 1.9 11.074
6 24.324 0.180 1.8 5.394
KS gap: 11.074 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 5.0000E-01, 2.5000E-01, 0.0000E+00], T: 300.0 [K], mu_e: 17.004
B eKS SE2(eKS) TAU(eKS) DeKS
2 1.990 0.073 4.5 0.000
3 6.030 0.133 2.5 4.040
4 7.856 0.143 2.3 1.826
5 18.930 0.176 1.9 11.074
6 24.324 0.183 1.8 5.394
KS gap: 11.074 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [-2.5000E-01, 2.5000E-01, 0.0000E+00], T: 5.0 [K], mu_e: 17.312
B eKS SE2(eKS) TAU(eKS) DeKS
2 4.137 0.044 7.6 0.000
3 5.103 0.092 3.6 0.966
4 9.771 0.139 2.4 4.668
5 20.822 0.359 0.9 11.050
6 22.959 0.355 0.9 2.137
KS gap: 11.050 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [-2.5000E-01, 2.5000E-01, 0.0000E+00], T: 300.0 [K], mu_e: 17.004
B eKS SE2(eKS) TAU(eKS) DeKS
2 4.137 0.045 7.4 0.000
3 5.103 0.094 3.5 0.966
4 9.771 0.141 2.3 4.668
5 20.822 0.365 0.9 11.050
6 22.959 0.365 0.9 2.137
KS gap: 11.050 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 5.0 [K], mu_e: 17.312
B eKS SE2(eKS) TAU(eKS) DeKS
1 0.073 0.015 22.3 0.000
2 0.073 0.015 22.3 0.000
3 6.408 0.089 3.7 6.335
4 6.408 0.089 3.7 0.000
5 17.595 0.005 71.4 11.187
6 17.595 0.005 71.4 0.000
KS gap: 11.187 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 300.0 [K], mu_e: 17.004
B eKS SE2(eKS) TAU(eKS) DeKS
1 0.073 0.015 21.6 0.000
2 0.073 0.015 21.6 0.000
3 6.408 0.092 3.6 6.335
4 6.408 0.092 3.6 0.000
5 17.595 0.005 69.3 11.187
6 17.595 0.005 69.3 0.000
KS gap: 11.187 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [-2.5000E-01, 5.0000E-01, 2.5000E-01], T: 5.0 [K], mu_e: 17.312
B eKS SE2(eKS) TAU(eKS) DeKS
1 0.933 0.058 5.6 0.000
2 0.933 0.058 5.6 0.000
3 4.309 0.035 9.3 3.376
4 4.309 0.035 9.3 0.000
5 23.418 0.351 0.9 19.109
6 23.418 0.351 0.9 0.000
KS gap: 19.109 (assuming bval:4 ==> bcond:5)
============================================================================================
K-point: [-2.5000E-01, 5.0000E-01, 2.5000E-01], T: 300.0 [K], mu_e: 17.004
B eKS SE2(eKS) TAU(eKS) DeKS
1 0.933 0.060 5.5 0.000
2 0.933 0.060 5.5 0.000
3 4.309 0.036 9.1 3.376
4 4.309 0.036 9.1 0.000
5 23.418 0.362 0.9 19.109
6 23.418 0.362 0.9 0.000
KS gap: 19.109 (assuming bval:4 ==> bcond:5)
============================================================================================
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.7034680500E+00 6.7034680500E+00 6.7034680500E+00 Bohr
amu 1.20110000E+01
ddb_ngqpt 2 2 2
ecut 2.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
eph_extrael 1.00000000E-06
eph_ngqpt_fine 4 4 4
eph_task1 5
eph_task2 -4
etotal1 0.0000000000E+00
etotal2 0.0000000000E+00
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddb 20
getdvdb1 0
getdvdb2 -1
getwfk 20
gw_qprange 2
jdtset 1 2
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 1.89602709E+01
P mkmem 8
natom 2
nband 8
ndtset 2
ngfft 20 20 20
nkpt 8
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
optdriver 7
prtphdos 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
strten1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-16
tmesh 5.00000000E+00 2.95000000E+02 2.00000000E+00
typat 1 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.8683062764E-01 8.8683062764E-01 8.8683062764E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6758670125E+00 1.6758670125E+00 1.6758670125E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] 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
-
- [3] 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:
-
- [4] 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= 1.6 wall= 1.7
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 10 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.6 wall= 1.7
Reference in New Issue View Git Blame Copy Permalink