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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h06 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbs_1-tbs_2-tbs_3-tbs_4/tbs_3.abi
- output file -> tbs_3.abo
- root for input files -> tbs_3i
- root for output files -> tbs_3o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 64
mpw = 535 nfft = 13824 nkpt = 64
================================================================================
P This job should need less than 8.674 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.137 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 7 mffmem = 1 mkmem = 64
mpw = 535 nfft = 13824 nkpt = 64
================================================================================
P This job should need less than 9.207 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.659 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bs_coulomb_term 10
bs_freq_mesh 0.00000000E+00 2.20495952E-01 7.34986508E-04 Hartree
bs_haydock_tol 5.00000000E-02 0.00000000E+00
bs_loband1 3
bs_loband2 2
chksymbreak 0
diemac 1.20000000E+01
ecut 1.20000000E+01 Hartree
ecuteps 2.00000000E+00 Hartree
ecutwfn 1.20000000E+01 Hartree
- fftalg 512
gw_icutcoul 3
irdscr 1
irdwfk 1
ixc -1012
jdtset 1 2
kpt 2.75000000E-02 5.25000000E-02 7.75000000E-02
2.77500000E-01 5.25000000E-02 7.75000000E-02
-4.72500000E-01 5.25000000E-02 7.75000000E-02
-2.22500000E-01 5.25000000E-02 7.75000000E-02
2.75000000E-02 3.02500000E-01 7.75000000E-02
2.77500000E-01 3.02500000E-01 7.75000000E-02
-4.72500000E-01 3.02500000E-01 7.75000000E-02
-2.22500000E-01 3.02500000E-01 7.75000000E-02
2.75000000E-02 -4.47500000E-01 7.75000000E-02
2.77500000E-01 -4.47500000E-01 7.75000000E-02
-4.72500000E-01 -4.47500000E-01 7.75000000E-02
-2.22500000E-01 -4.47500000E-01 7.75000000E-02
2.75000000E-02 -1.97500000E-01 7.75000000E-02
2.77500000E-01 -1.97500000E-01 7.75000000E-02
-4.72500000E-01 -1.97500000E-01 7.75000000E-02
-2.22500000E-01 -1.97500000E-01 7.75000000E-02
2.75000000E-02 5.25000000E-02 3.27500000E-01
2.77500000E-01 5.25000000E-02 3.27500000E-01
-4.72500000E-01 5.25000000E-02 3.27500000E-01
-2.22500000E-01 5.25000000E-02 3.27500000E-01
2.75000000E-02 3.02500000E-01 3.27500000E-01
2.77500000E-01 3.02500000E-01 3.27500000E-01
-4.72500000E-01 3.02500000E-01 3.27500000E-01
-2.22500000E-01 3.02500000E-01 3.27500000E-01
2.75000000E-02 -4.47500000E-01 3.27500000E-01
2.77500000E-01 -4.47500000E-01 3.27500000E-01
-4.72500000E-01 -4.47500000E-01 3.27500000E-01
-2.22500000E-01 -4.47500000E-01 3.27500000E-01
2.75000000E-02 -1.97500000E-01 3.27500000E-01
2.77500000E-01 -1.97500000E-01 3.27500000E-01
-4.72500000E-01 -1.97500000E-01 3.27500000E-01
-2.22500000E-01 -1.97500000E-01 3.27500000E-01
2.75000000E-02 5.25000000E-02 -4.22500000E-01
2.77500000E-01 5.25000000E-02 -4.22500000E-01
-4.72500000E-01 5.25000000E-02 -4.22500000E-01
-2.22500000E-01 5.25000000E-02 -4.22500000E-01
2.75000000E-02 3.02500000E-01 -4.22500000E-01
2.77500000E-01 3.02500000E-01 -4.22500000E-01
-4.72500000E-01 3.02500000E-01 -4.22500000E-01
-2.22500000E-01 3.02500000E-01 -4.22500000E-01
2.75000000E-02 -4.47500000E-01 -4.22500000E-01
2.77500000E-01 -4.47500000E-01 -4.22500000E-01
-4.72500000E-01 -4.47500000E-01 -4.22500000E-01
-2.22500000E-01 -4.47500000E-01 -4.22500000E-01
2.75000000E-02 -1.97500000E-01 -4.22500000E-01
2.77500000E-01 -1.97500000E-01 -4.22500000E-01
-4.72500000E-01 -1.97500000E-01 -4.22500000E-01
-2.22500000E-01 -1.97500000E-01 -4.22500000E-01
2.75000000E-02 5.25000000E-02 -1.72500000E-01
2.77500000E-01 5.25000000E-02 -1.72500000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.88980399E+01
mbpt_sciss 2.93994603E-02 Hartree
P mkmem 64
natom 2
nband1 6
nband2 7
ndtset 2
ngfft 24 24 24
nkpt 64
npweps 27
npwwfn 531
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000
optdriver 99
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
shiftk 1.10000000E-01 2.10000000E-01 3.10000000E-01
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
typat 1 1
wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
zcut 5.51239881E-03 Hartree
znucl 14.00000
================================================================================
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: 64, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 535, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 99, bs_calctype: 1, bs_algorithm: 2, }
...
Exciton: Calculation of dielectric properties by solving the Bethe-Salpeter equation
in frequency domain and reciprocal space on a transitions basis set.
Based on a program developed by L. Reining, V. Olevano, F. Sottile,
S. Albrecht, and G. Onida. Incorporated in ABINIT by M. Giantomassi.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Si.psp8
- Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712
- 14.00000 4.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 6.67004110
--- l ekb(1:nproj) -->
0 5.565958 0.856966
1 2.726111 0.629828
2 -2.124804 -0.444604
pspatm: atomic psp has been read and splines computed
1.06720658E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 64
Reduced coordinates and weights :
1) 2.75000000E-02 5.25000000E-02 7.75000000E-02 0.01563
2) 2.77500000E-01 5.25000000E-02 7.75000000E-02 0.01563
3) -4.72500000E-01 5.25000000E-02 7.75000000E-02 0.01563
4) -2.22500000E-01 5.25000000E-02 7.75000000E-02 0.01563
5) 2.75000000E-02 3.02500000E-01 7.75000000E-02 0.01563
6) 2.77500000E-01 3.02500000E-01 7.75000000E-02 0.01563
7) -4.72500000E-01 3.02500000E-01 7.75000000E-02 0.01563
8) -2.22500000E-01 3.02500000E-01 7.75000000E-02 0.01563
9) 2.75000000E-02 -4.47500000E-01 7.75000000E-02 0.01563
10) 2.77500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
11) -4.72500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
12) -2.22500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
13) 2.75000000E-02 -1.97500000E-01 7.75000000E-02 0.01563
14) 2.77500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
15) -4.72500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
16) -2.22500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
17) 2.75000000E-02 5.25000000E-02 3.27500000E-01 0.01563
18) 2.77500000E-01 5.25000000E-02 3.27500000E-01 0.01563
19) -4.72500000E-01 5.25000000E-02 3.27500000E-01 0.01563
20) -2.22500000E-01 5.25000000E-02 3.27500000E-01 0.01563
21) 2.75000000E-02 3.02500000E-01 3.27500000E-01 0.01563
22) 2.77500000E-01 3.02500000E-01 3.27500000E-01 0.01563
23) -4.72500000E-01 3.02500000E-01 3.27500000E-01 0.01563
24) -2.22500000E-01 3.02500000E-01 3.27500000E-01 0.01563
25) 2.75000000E-02 -4.47500000E-01 3.27500000E-01 0.01563
26) 2.77500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
27) -4.72500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
28) -2.22500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
29) 2.75000000E-02 -1.97500000E-01 3.27500000E-01 0.01563
30) 2.77500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
31) -4.72500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
32) -2.22500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
33) 2.75000000E-02 5.25000000E-02 -4.22500000E-01 0.01563
34) 2.77500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
35) -4.72500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
36) -2.22500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
37) 2.75000000E-02 3.02500000E-01 -4.22500000E-01 0.01563
38) 2.77500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
39) -4.72500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
40) -2.22500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
41) 2.75000000E-02 -4.47500000E-01 -4.22500000E-01 0.01563
42) 2.77500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
43) -4.72500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
44) -2.22500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
45) 2.75000000E-02 -1.97500000E-01 -4.22500000E-01 0.01563
46) 2.77500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
47) -4.72500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
48) -2.22500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
49) 2.75000000E-02 5.25000000E-02 -1.72500000E-01 0.01563
50) 2.77500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
51) -4.72500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
52) -2.22500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
53) 2.75000000E-02 3.02500000E-01 -1.72500000E-01 0.01563
54) 2.77500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
55) -4.72500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
56) -2.22500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
57) 2.75000000E-02 -4.47500000E-01 -1.72500000E-01 0.01563
58) 2.77500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
59) -4.72500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
60) -2.22500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
61) 2.75000000E-02 -1.97500000E-01 -1.72500000E-01 0.01563
62) 2.77500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
63) -4.72500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
64) -2.22500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
==== Fundamental parameters for the solution of the Bethe-Salpeter equation: ====
Algorithm: Haydock technique.
Dimension of the v, W matrices, npweps = 27
Cutoff for the wavefunctions, npwwfn = 531
Number of k-points in the IBZ, nkibz = 64
Highest empty band included, nband = 6
=== Spin UP ===
Number of resonant transitions 256
Lowest occupied state 3
Highest occupied state 4
Lowest unoccupied state 5
Highest unoccupied state 6
Minimum frequency [eV] Emin = 0.00
Maximum frequency [eV] Emax = 6.00
Frequency step [eV] dE = 0.02
Lorentzian broadening [eV] eta = 0.15
RPA L0 with KS energies and KS wavefunctions
Scissors operator energy [eV] = 0.80
Local fields effects (v term) included
Excitonic effects (W term) included
Only diagonal term W_GG included
W is read from an external SCR file
Resonant-only calculation (Hermitian case)
Calculating epsilon_Macro(q-->0,w), along the following directions:
q = ( 0.938821 0.000000 0.000000) [r.l.u.]
q = ( 0.000000 0.938821 0.000000) [r.l.u.]
q = ( 0.000000 0.000000 0.938821) [r.l.u.]
q = ( 0.000000 0.813043 0.813043) [r.l.u.]
q = ( 0.813043 0.000000 0.813043) [r.l.u.]
q = ( 0.813043 0.813043 0.000000) [r.l.u.]
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
. Writing resonant excitonic Hamiltonian on file tbs_3o_DS1_BSR; file size= 0.00 [Gb].
Writing KS-RPA macroscopic dielectric function without local fields to file: tbs_3o_DS1_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: tbs_3o_DS1_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: tbs_3o_DS1_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 15.8413 0.0000 13.0970 0.0000 14.5088 0.0000
0.0200 15.8418 0.0075 13.0973 0.0039 14.5092 0.0055
0.0400 15.8433 0.0150 13.0980 0.0079 14.5103 0.0110
0.0600 15.8458 0.0224 13.0994 0.0118 14.5121 0.0166
0.0800 15.8492 0.0299 13.1012 0.0158 14.5146 0.0221
0.1000 15.8537 0.0375 13.1035 0.0197 14.5179 0.0276
0.1200 15.8591 0.0450 13.1064 0.0237 14.5220 0.0332
0.1400 15.8656 0.0525 13.1098 0.0276 14.5267 0.0387
0.1600 15.8730 0.0601 13.1137 0.0316 14.5322 0.0443
0.1800 15.8815 0.0677 13.1182 0.0356 14.5385 0.0499
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 64, mband: 7, nsppol: 1, nspinor: 1, nspden: 1, mpw: 535, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 99, bs_calctype: 1, bs_algorithm: 2, }
...
Exciton: Calculation of dielectric properties by solving the Bethe-Salpeter equation
in frequency domain and reciprocal space on a transitions basis set.
Based on a program developed by L. Reining, V. Olevano, F. Sottile,
S. Albrecht, and G. Onida. Incorporated in ABINIT by M. Giantomassi.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 64
Reduced coordinates and weights :
1) 2.75000000E-02 5.25000000E-02 7.75000000E-02 0.01563
2) 2.77500000E-01 5.25000000E-02 7.75000000E-02 0.01563
3) -4.72500000E-01 5.25000000E-02 7.75000000E-02 0.01563
4) -2.22500000E-01 5.25000000E-02 7.75000000E-02 0.01563
5) 2.75000000E-02 3.02500000E-01 7.75000000E-02 0.01563
6) 2.77500000E-01 3.02500000E-01 7.75000000E-02 0.01563
7) -4.72500000E-01 3.02500000E-01 7.75000000E-02 0.01563
8) -2.22500000E-01 3.02500000E-01 7.75000000E-02 0.01563
9) 2.75000000E-02 -4.47500000E-01 7.75000000E-02 0.01563
10) 2.77500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
11) -4.72500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
12) -2.22500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
13) 2.75000000E-02 -1.97500000E-01 7.75000000E-02 0.01563
14) 2.77500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
15) -4.72500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
16) -2.22500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
17) 2.75000000E-02 5.25000000E-02 3.27500000E-01 0.01563
18) 2.77500000E-01 5.25000000E-02 3.27500000E-01 0.01563
19) -4.72500000E-01 5.25000000E-02 3.27500000E-01 0.01563
20) -2.22500000E-01 5.25000000E-02 3.27500000E-01 0.01563
21) 2.75000000E-02 3.02500000E-01 3.27500000E-01 0.01563
22) 2.77500000E-01 3.02500000E-01 3.27500000E-01 0.01563
23) -4.72500000E-01 3.02500000E-01 3.27500000E-01 0.01563
24) -2.22500000E-01 3.02500000E-01 3.27500000E-01 0.01563
25) 2.75000000E-02 -4.47500000E-01 3.27500000E-01 0.01563
26) 2.77500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
27) -4.72500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
28) -2.22500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
29) 2.75000000E-02 -1.97500000E-01 3.27500000E-01 0.01563
30) 2.77500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
31) -4.72500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
32) -2.22500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
33) 2.75000000E-02 5.25000000E-02 -4.22500000E-01 0.01563
34) 2.77500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
35) -4.72500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
36) -2.22500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
37) 2.75000000E-02 3.02500000E-01 -4.22500000E-01 0.01563
38) 2.77500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
39) -4.72500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
40) -2.22500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
41) 2.75000000E-02 -4.47500000E-01 -4.22500000E-01 0.01563
42) 2.77500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
43) -4.72500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
44) -2.22500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
45) 2.75000000E-02 -1.97500000E-01 -4.22500000E-01 0.01563
46) 2.77500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
47) -4.72500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
48) -2.22500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
49) 2.75000000E-02 5.25000000E-02 -1.72500000E-01 0.01563
50) 2.77500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
51) -4.72500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
52) -2.22500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
53) 2.75000000E-02 3.02500000E-01 -1.72500000E-01 0.01563
54) 2.77500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
55) -4.72500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
56) -2.22500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
57) 2.75000000E-02 -4.47500000E-01 -1.72500000E-01 0.01563
58) 2.77500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
59) -4.72500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
60) -2.22500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
61) 2.75000000E-02 -1.97500000E-01 -1.72500000E-01 0.01563
62) 2.77500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
63) -4.72500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
64) -2.22500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
==== Fundamental parameters for the solution of the Bethe-Salpeter equation: ====
Algorithm: Haydock technique.
Dimension of the v, W matrices, npweps = 27
Cutoff for the wavefunctions, npwwfn = 531
Number of k-points in the IBZ, nkibz = 64
Highest empty band included, nband = 7
=== Spin UP ===
Number of resonant transitions 576
Lowest occupied state 2
Highest occupied state 4
Lowest unoccupied state 5
Highest unoccupied state 7
Minimum frequency [eV] Emin = 0.00
Maximum frequency [eV] Emax = 6.00
Frequency step [eV] dE = 0.02
Lorentzian broadening [eV] eta = 0.15
RPA L0 with KS energies and KS wavefunctions
Scissors operator energy [eV] = 0.80
Local fields effects (v term) included
Excitonic effects (W term) included
Only diagonal term W_GG included
W is read from an external SCR file
Resonant-only calculation (Hermitian case)
Calculating epsilon_Macro(q-->0,w), along the following directions:
q = ( 0.938821 0.000000 0.000000) [r.l.u.]
q = ( 0.000000 0.938821 0.000000) [r.l.u.]
q = ( 0.000000 0.000000 0.938821) [r.l.u.]
q = ( 0.000000 0.813043 0.813043) [r.l.u.]
q = ( 0.813043 0.000000 0.813043) [r.l.u.]
q = ( 0.813043 0.813043 0.000000) [r.l.u.]
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
. Writing resonant excitonic Hamiltonian on file tbs_3o_DS2_BSR; file size= 0.00 [Gb].
Writing KS-RPA macroscopic dielectric function without local fields to file: tbs_3o_DS2_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: tbs_3o_DS2_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: tbs_3o_DS2_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 17.2071 0.0000 14.2433 0.0000 15.9300 0.0000
0.0200 17.2076 0.0080 14.2436 0.0042 15.9304 0.0061
0.0400 17.2092 0.0160 14.2444 0.0085 15.9317 0.0122
0.0600 17.2119 0.0241 14.2458 0.0127 15.9337 0.0183
0.0800 17.2156 0.0321 14.2478 0.0169 15.9365 0.0245
0.1000 17.2203 0.0402 14.2503 0.0212 15.9402 0.0306
0.1200 17.2262 0.0482 14.2534 0.0254 15.9446 0.0367
0.1400 17.2331 0.0563 14.2571 0.0297 15.9499 0.0429
0.1600 17.2411 0.0644 14.2613 0.0339 15.9560 0.0491
0.1800 17.2501 0.0726 14.2661 0.0382 15.9629 0.0553
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bs_coulomb_term 10
bs_freq_mesh 0.00000000E+00 2.20495952E-01 7.34986508E-04 Hartree
bs_haydock_tol 5.00000000E-02 0.00000000E+00
bs_loband1 3
bs_loband2 2
chksymbreak 0
diemac 1.20000000E+01
ecut 1.20000000E+01 Hartree
ecuteps 2.00000000E+00 Hartree
ecutwfn 1.20000000E+01 Hartree
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
gw_icutcoul 3
irdscr 1
irdwfk 1
ixc -1012
jdtset 1 2
kpt 2.75000000E-02 5.25000000E-02 7.75000000E-02
2.77500000E-01 5.25000000E-02 7.75000000E-02
-4.72500000E-01 5.25000000E-02 7.75000000E-02
-2.22500000E-01 5.25000000E-02 7.75000000E-02
2.75000000E-02 3.02500000E-01 7.75000000E-02
2.77500000E-01 3.02500000E-01 7.75000000E-02
-4.72500000E-01 3.02500000E-01 7.75000000E-02
-2.22500000E-01 3.02500000E-01 7.75000000E-02
2.75000000E-02 -4.47500000E-01 7.75000000E-02
2.77500000E-01 -4.47500000E-01 7.75000000E-02
-4.72500000E-01 -4.47500000E-01 7.75000000E-02
-2.22500000E-01 -4.47500000E-01 7.75000000E-02
2.75000000E-02 -1.97500000E-01 7.75000000E-02
2.77500000E-01 -1.97500000E-01 7.75000000E-02
-4.72500000E-01 -1.97500000E-01 7.75000000E-02
-2.22500000E-01 -1.97500000E-01 7.75000000E-02
2.75000000E-02 5.25000000E-02 3.27500000E-01
2.77500000E-01 5.25000000E-02 3.27500000E-01
-4.72500000E-01 5.25000000E-02 3.27500000E-01
-2.22500000E-01 5.25000000E-02 3.27500000E-01
2.75000000E-02 3.02500000E-01 3.27500000E-01
2.77500000E-01 3.02500000E-01 3.27500000E-01
-4.72500000E-01 3.02500000E-01 3.27500000E-01
-2.22500000E-01 3.02500000E-01 3.27500000E-01
2.75000000E-02 -4.47500000E-01 3.27500000E-01
2.77500000E-01 -4.47500000E-01 3.27500000E-01
-4.72500000E-01 -4.47500000E-01 3.27500000E-01
-2.22500000E-01 -4.47500000E-01 3.27500000E-01
2.75000000E-02 -1.97500000E-01 3.27500000E-01
2.77500000E-01 -1.97500000E-01 3.27500000E-01
-4.72500000E-01 -1.97500000E-01 3.27500000E-01
-2.22500000E-01 -1.97500000E-01 3.27500000E-01
2.75000000E-02 5.25000000E-02 -4.22500000E-01
2.77500000E-01 5.25000000E-02 -4.22500000E-01
-4.72500000E-01 5.25000000E-02 -4.22500000E-01
-2.22500000E-01 5.25000000E-02 -4.22500000E-01
2.75000000E-02 3.02500000E-01 -4.22500000E-01
2.77500000E-01 3.02500000E-01 -4.22500000E-01
-4.72500000E-01 3.02500000E-01 -4.22500000E-01
-2.22500000E-01 3.02500000E-01 -4.22500000E-01
2.75000000E-02 -4.47500000E-01 -4.22500000E-01
2.77500000E-01 -4.47500000E-01 -4.22500000E-01
-4.72500000E-01 -4.47500000E-01 -4.22500000E-01
-2.22500000E-01 -4.47500000E-01 -4.22500000E-01
2.75000000E-02 -1.97500000E-01 -4.22500000E-01
2.77500000E-01 -1.97500000E-01 -4.22500000E-01
-4.72500000E-01 -1.97500000E-01 -4.22500000E-01
-2.22500000E-01 -1.97500000E-01 -4.22500000E-01
2.75000000E-02 5.25000000E-02 -1.72500000E-01
2.77500000E-01 5.25000000E-02 -1.72500000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.88980399E+01
mbpt_sciss 2.93994603E-02 Hartree
P mkmem 64
natom 2
nband1 6
nband2 7
ndtset 2
ngfft 24 24 24
nkpt 64
npweps 27
npwwfn 531
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000
optdriver 99
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
shiftk 1.10000000E-01 2.10000000E-01 3.10000000E-01
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
typat 1 1
wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
zcut 5.51239881E-03 Hartree
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [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
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