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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 19h03 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_teph4isotc_1-teph4isotc_2-teph4isotc_3-teph4isotc_4-teph4isotc_5-teph4isotc_6-teph4isotc_7/teph4isotc_2.abi
- output file -> teph4isotc_2.abo
- root for input files -> teph4isotc_2i
- root for output files -> teph4isotc_2o
Symmetries : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 4 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 133
mpw = 2211 nfft = 7776 nkpt = 133
================================================================================
P This job should need less than 44.077 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 35.898 Mbytes ; DEN or POT disk file : 0.061 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
boxcutmin 1.10000000E+00
ddb_ngqpt 4 4 4
dipdip 0
ecut 3.80000000E+01 Hartree
eph_fsewin 1.10247976E-02 Hartree
eph_fsmear 3.67493254E-03 Hartree
eph_intmeth 1
eph_ngqpt_fine 6 6 6
- fftalg 512
istwfk 2 0 0 0 0 0 3 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc -1012
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
8.33333333E-02 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
4.16666667E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
8.33333333E-02 8.33333333E-02 0.00000000E+00
1.66666667E-01 8.33333333E-02 0.00000000E+00
2.50000000E-01 8.33333333E-02 0.00000000E+00
3.33333333E-01 8.33333333E-02 0.00000000E+00
4.16666667E-01 8.33333333E-02 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
2.50000000E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
4.16666667E-01 1.66666667E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.33333333E-01 2.50000000E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 8.33333333E-02
8.33333333E-02 0.00000000E+00 8.33333333E-02
1.66666667E-01 0.00000000E+00 8.33333333E-02
2.50000000E-01 0.00000000E+00 8.33333333E-02
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 8.33333333E-02
5.00000000E-01 0.00000000E+00 8.33333333E-02
8.33333333E-02 8.33333333E-02 8.33333333E-02
1.66666667E-01 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
3.33333333E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
1.66666667E-01 1.66666667E-01 8.33333333E-02
2.50000000E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 1.66666667E-01 8.33333333E-02
4.16666667E-01 1.66666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
3.33333333E-01 2.50000000E-01 8.33333333E-02
3.33333333E-01 3.33333333E-01 8.33333333E-02
0.00000000E+00 0.00000000E+00 1.66666667E-01
8.33333333E-02 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
2.50000000E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
8.33333333E-02 8.33333333E-02 1.66666667E-01
1.66666667E-01 8.33333333E-02 1.66666667E-01
2.50000000E-01 8.33333333E-02 1.66666667E-01
3.33333333E-01 8.33333333E-02 1.66666667E-01
4.16666667E-01 8.33333333E-02 1.66666667E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 12 0 0 0 12 0 0 0 12
kptrlen 6.99803379E+01
mixprec 1
P mkmem 133
natom 3
nband 8
ngfft 18 18 24
nkpt 133
nsym 24
ntypat 2
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
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
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
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
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
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
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
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 7
ph_nqpath 8
rprim 5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
-5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.6575051400E+00
spgroup 191
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tsmear 2.00000000E-02 Hartree
typat 1 2 2
wtk 0.00058 0.00347 0.00347 0.00347 0.00347 0.00347
0.00174 0.00347 0.00694 0.00694 0.00694 0.00694
0.00347 0.00694 0.00694 0.00347 0.00347 0.00694
0.00116 0.00116 0.00694 0.00694 0.00694 0.00694
0.00694 0.00347 0.00694 0.01389 0.01389 0.01389
0.01389 0.00694 0.01389 0.01389 0.00694 0.00694
0.01389 0.00231 0.00116 0.00694 0.00694 0.00694
0.00694 0.00694 0.00347 0.00694 0.01389 0.01389
0.01389 0.01389
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
znucl 12.00000 5.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 3, nkpt: 133, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2211, }
cutoff_energies: {ecut: 38.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 7, eph_task: 1, }
...
mkfilename: getwfk from: MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_WFK.nc
mkfilename: getddb from: MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB
mkfilename: getdvdb from: teph4isotc_1_DVDB
- Reading GS states from WFK file: MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_WFK.nc
- Reading DDB from file: MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB
- Reading DVDB from file: teph4isotc_1_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0503959 2.9158474 0.0000000 G(1)= 0.0990021 0.1714767 0.0000000
R(2)= -5.0503959 2.9158474 0.0000000 G(2)= -0.0990021 0.1714767 0.0000000
R(3)= 0.0000000 0.0000000 6.6575051 G(3)= 0.0000000 0.0000000 0.1502064
Unit cell volume ucvol= 1.9607929E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Mg
2) 0.3333333 0.6666667 0.5000000 B
3) 0.6666667 0.3333333 0.5000000 B
DDB file with 12 blocks has been read.
- Cannot find dielectric tensor and Born effective charges in DDB file: MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB
Values initialized with zeros.
- Cannot find quadrupole tensor in DDB file: MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 64
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
33) 0.00000000E+00 0.00000000E+00 5.00000000E-01
34) 2.50000000E-01 0.00000000E+00 5.00000000E-01
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01
36) -2.50000000E-01 0.00000000E+00 5.00000000E-01
37) 0.00000000E+00 2.50000000E-01 5.00000000E-01
38) 2.50000000E-01 2.50000000E-01 5.00000000E-01
39) 5.00000000E-01 2.50000000E-01 5.00000000E-01
40) -2.50000000E-01 2.50000000E-01 5.00000000E-01
41) 0.00000000E+00 5.00000000E-01 5.00000000E-01
42) 2.50000000E-01 5.00000000E-01 5.00000000E-01
43) 5.00000000E-01 5.00000000E-01 5.00000000E-01
44) -2.50000000E-01 5.00000000E-01 5.00000000E-01
45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01
46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01
48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01
49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
The interatomic forces have been obtained
Average speed of sound partial sums: 0.3310080577E-02 (at units)
- = 7.2414 [km/s]
Debye frequency from partial sums: 0.2220811270E-02 (Ha)
- = 0.1461223620E+02 (THz)
-Debye temperature from partial sums: 0.7012759015E+03 (K)
- Writing phonon DOS to netcdf file: teph4isotc_2o_PHDOS.nc
--- 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/Mg-low.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/Mg-low.psp8
- Mg ONCVPSP-3.3.0 r_core= 2.31813 2.10714
- 12.00000 2.00000 171101 znucl, zion, pspdat
8 -1012 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= -8.82287245
--- l ekb(1:nproj) -->
0 6.239305 0.688626
1 4.197993 0.757155
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/B.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/B.psp8
- B ONCVPSP-3.3.0 r_core= 1.20849 1.20849
- 5.00000 3.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 2.90000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 3.19369224
--- l ekb(1:nproj) -->
0 8.437831 1.245441
1 -3.670611 -0.766497
pspatm: atomic psp has been read and splines computed
-1.94839037E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
Linear tetrahedron method.
Mesh step: 10.0 (meV) with npts: 2757
From emin: -5.1 to emax: 22.5 (eV)
Number of k-points in the IBZ: 133
Fermi level: 7.63392108E+00 (eV)
Total electron DOS at Fermi level in states/eV: 7.36154553E-01
Total number of electrons at eF: 8.0
- Writing electron DOS to file: teph4isotc_2o_EDOS
==== Fermi surface info ====
FS integration done with gaussian method and broadening: 0.1 (meV)
Total number of k-points in the full mesh: 1728
For spin: 1
Number of BZ k-points close to the Fermi surface: 291 [ 16.8 %]
Maximum number of bands crossing the Fermi level: 3
min band: 3
Max band: 5
Cannot find eph_ngqpt_fine q-points in DVDB --> Activating Fourier interpolation.
q-point = 0.000000E+00 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 0.000000E+00 0.000000E+00 0.000000E+00
2 0.000000E+00 0.000000E+00 0.000000E+00
3 0.000000E+00 0.000000E+00 0.000000E+00
4 1.444402E-03 4.991365E-07 3.801663E-03
5 1.444402E-03 4.991365E-07 3.801663E-03
6 1.674636E-03 3.659829E-15 2.073720E-11
7 2.426616E-03 1.158190E-03 3.125418E+00
8 2.426616E-03 1.158190E-03 3.125418E+00
9 3.127043E-03 1.315784E-08 2.138196E-05
q-point = 1.666667E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.943079E-04 1.590907E-10 1.034618E-05
2 7.097618E-04 6.220174E-07 1.962040E-02
3 9.663813E-04 3.210274E-07 5.462299E-03
4 1.618651E-03 2.676606E-06 1.623336E-02
5 1.636151E-03 4.171457E-10 2.476120E-06
6 1.839901E-03 1.409342E-06 6.615431E-03
7 2.726974E-03 1.460870E-04 3.121620E-01
8 2.748690E-03 1.787746E-04 3.759973E-01
9 3.083473E-03 6.939160E-11 1.159731E-07
q-point = 3.333333E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.343367E-04 3.332428E-07 6.065749E-03
2 1.011905E-03 6.585746E-07 1.022011E-02
3 1.334010E-03 5.224459E-07 4.665022E-03
4 1.592381E-03 2.917714E-06 1.828434E-02
5 1.892482E-03 3.147995E-06 1.396693E-02
6 2.648172E-03 8.731149E-06 1.978380E-02
7 2.753692E-03 7.356567E-07 1.541611E-03
8 3.101886E-03 4.340256E-06 7.167940E-03
9 3.302373E-03 3.066411E-05 4.467952E-02
q-point = 5.000000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.098969E-03 2.865882E-08 3.770669E-04
2 1.101708E-03 1.573910E-07 2.060523E-03
3 1.438751E-03 6.845443E-06 5.254857E-02
4 1.880495E-03 1.415894E-05 6.362337E-02
5 2.076873E-03 1.292711E-05 4.762247E-02
6 2.226540E-03 1.028774E-05 3.297534E-02
7 3.128503E-03 2.907881E-07 4.720999E-04
8 3.175605E-03 9.842182E-07 1.550847E-03
9 3.386380E-03 1.693653E-04 2.346840E-01
q-point = 1.666667E-01 1.666667E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 8.201812E-04 6.729169E-09 1.589543E-04
2 9.859130E-04 1.408164E-06 2.302006E-02
3 1.249482E-03 6.388569E-07 6.502410E-03
4 1.581228E-03 8.867095E-08 5.635372E-04
5 1.977711E-03 3.518820E-06 1.429558E-02
6 2.320525E-03 7.182686E-06 2.119557E-02
7 2.900259E-03 8.304353E-07 1.568782E-03
8 3.075766E-03 8.097377E-06 1.360092E-02
9 3.210471E-03 3.167446E-05 4.883174E-02
q-point = 3.333333E-01 1.666667E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.086748E-03 2.112924E-07 2.842867E-03
2 1.138167E-03 8.792420E-07 1.078516E-02
3 1.379914E-03 5.926530E-07 4.945693E-03
4 1.740654E-03 3.867548E-06 2.028343E-02
5 2.372034E-03 2.373470E-06 6.703050E-03
6 2.421944E-03 1.554576E-05 4.211280E-02
7 2.977606E-03 1.329562E-06 2.382892E-03
8 3.277496E-03 3.026134E-07 4.476456E-04
9 3.454554E-03 1.380531E-06 1.838199E-03
q-point = 3.333333E-01 3.333333E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.119259E-03 7.257496E-10 9.205690E-06
2 1.288130E-03 3.307773E-06 3.167718E-02
3 1.288130E-03 3.307773E-06 3.167718E-02
4 2.061819E-03 1.148260E-05 4.292096E-02
5 2.061819E-03 1.148260E-05 4.292096E-02
6 3.070473E-03 4.972807E-06 8.381494E-03
7 3.184539E-03 6.259873E-06 9.808506E-03
8 3.184539E-03 6.259873E-06 9.808506E-03
9 3.384363E-03 1.324517E-06 1.837528E-03
q-point = 0.000000E+00 0.000000E+00 1.666667E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 3.503743E-04 4.736901E-08 6.131410E-03
2 3.503743E-04 4.736901E-08 6.131410E-03
3 6.353194E-04 2.866857E-06 1.128632E-01
4 1.388641E-03 1.126874E-06 9.285942E-03
5 1.388641E-03 1.126874E-06 9.285942E-03
6 1.702382E-03 6.025113E-06 3.303555E-02
7 2.396774E-03 9.165100E-04 2.535207E+00
8 2.396774E-03 9.165100E-04 2.535207E+00
9 3.095505E-03 4.915077E-10 8.150754E-07
q-point = 1.666667E-01 0.000000E+00 1.666667E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 7.316188E-04 6.176602E-07 1.833624E-02
2 7.777807E-04 3.366199E-08 8.842111E-04
3 1.032561E-03 2.820781E-07 4.204056E-03
4 1.579318E-03 2.177001E-06 1.386916E-02
5 1.653827E-03 8.801174E-07 5.113176E-03
6 1.840096E-03 1.155511E-06 5.422802E-03
7 2.706319E-03 8.295804E-05 1.799828E-01
8 2.741571E-03 3.634786E-04 7.684408E-01
9 3.059615E-03 2.519090E-05 4.276028E-02
q-point = 3.333333E-01 0.000000E+00 1.666667E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.009363E-03 5.261663E-07 8.206520E-03
2 1.030602E-03 7.862996E-08 1.176350E-03
3 1.322616E-03 4.098655E-07 3.723096E-03
4 1.684824E-03 6.104982E-06 3.417480E-02
5 1.886524E-03 5.760603E-07 2.572016E-03
6 2.656370E-03 7.475302E-07 1.683380E-03
7 2.724523E-03 1.938316E-06 4.149293E-03
8 3.101259E-03 7.741361E-07 1.279003E-03
9 3.341908E-03 7.882121E-06 1.121462E-02
q-point = 5.000000E-01 0.000000E+00 1.666667E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.103752E-03 5.448886E-08 7.107152E-04
2 1.116237E-03 9.169087E-08 1.169349E-03
3 1.413163E-03 1.378009E-06 1.096473E-02
4 1.961399E-03 9.989557E-06 4.126150E-02
5 2.079480E-03 1.993466E-06 7.325374E-03
6 2.254363E-03 1.631538E-05 5.101288E-02
7 3.143924E-03 1.381892E-07 2.221573E-04
8 3.214681E-03 1.922580E-07 2.956238E-04
9 3.388502E-03 1.416570E-05 1.960438E-02
q-point = 1.666667E-01 1.666667E-01 1.666667E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.331457E-04 1.792472E-08 3.271026E-04
2 1.012249E-03 9.723581E-08 1.507933E-03
3 1.258080E-03 6.233764E-08 6.258419E-04
4 1.654325E-03 6.077385E-08 3.528626E-04
5 1.966160E-03 3.787370E-07 1.556792E-03
6 2.326635E-03 4.336867E-07 1.273063E-03
7 2.846852E-03 6.239572E-07 1.223364E-03
8 3.063225E-03 7.927049E-07 1.342407E-03
9 3.256563E-03 7.988881E-06 1.197009E-02
q-point = 3.333333E-01 1.666667E-01 1.666667E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.107316E-03 2.796059E-07 3.623545E-03
2 1.146969E-03 1.626533E-07 1.964673E-03
3 1.363631E-03 5.991302E-07 5.119857E-03
4 1.833924E-03 4.303387E-06 2.033191E-02
5 2.372310E-03 4.603605E-07 1.299827E-03
6 2.429803E-03 1.332578E-05 3.586583E-02
7 2.988919E-03 4.665850E-07 8.299139E-04
8 3.266131E-03 2.299237E-07 3.424894E-04
9 3.471215E-03 8.770140E-07 1.156576E-03
q-point = 3.333333E-01 3.333333E-01 1.666667E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.127546E-03 4.440680E-09 5.550239E-05
2 1.290503E-03 1.499390E-07 1.430628E-03
3 1.290503E-03 1.499390E-07 1.430628E-03
4 2.112927E-03 3.545393E-06 1.261903E-02
5 2.112927E-03 3.545393E-06 1.261903E-02
6 3.068223E-03 3.836350E-07 6.475525E-04
7 3.187829E-03 3.561912E-07 5.569596E-04
8 3.187829E-03 3.561912E-07 5.569596E-04
9 3.350292E-03 1.415228E-07 2.003510E-04
q-point = 0.000000E+00 0.000000E+00 3.333333E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 6.713431E-04 3.912912E-07 1.379563E-02
2 6.713431E-04 3.912912E-07 1.379563E-02
3 1.106471E-03 8.995025E-06 1.167490E-01
4 1.220916E-03 1.144786E-06 1.220348E-02
5 1.220916E-03 1.144786E-06 1.220348E-02
6 1.710154E-03 8.009637E-06 4.351840E-02
7 2.234496E-03 8.576700E-04 2.729554E+00
8 2.234496E-03 8.576700E-04 2.729554E+00
9 2.942309E-03 2.687054E-07 4.932083E-04
q-point = 1.666667E-01 0.000000E+00 3.333333E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.221247E-04 1.100191E-07 2.055981E-03
2 9.660269E-04 8.914873E-07 1.517984E-02
3 1.190001E-03 1.633342E-06 1.832791E-02
4 1.471356E-03 1.308894E-06 9.607256E-03
5 1.667759E-03 1.374556E-06 7.852828E-03
6 1.827026E-03 3.598607E-06 1.713071E-02
7 2.652241E-03 8.626455E-05 1.948664E-01
8 2.742536E-03 3.597155E-04 7.599502E-01
9 2.963904E-03 6.476268E-05 1.171459E-01
q-point = 3.333333E-01 0.000000E+00 3.333333E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.067331E-03 2.338499E-07 3.261891E-03
2 1.121225E-03 4.111841E-07 5.197345E-03
3 1.288306E-03 5.480902E-07 5.247402E-03
4 1.834582E-03 4.853235E-06 2.291330E-02
5 1.883009E-03 1.790475E-07 8.024061E-04
6 2.676077E-03 2.373252E-06 5.265953E-03
7 2.704909E-03 2.711064E-06 5.887962E-03
8 3.116525E-03 2.868789E-07 4.693404E-04
9 3.420413E-03 9.371865E-06 1.272915E-02
q-point = 5.000000E-01 0.000000E+00 3.333333E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.110820E-03 1.985504E-07 2.556900E-03
2 1.142757E-03 4.011300E-08 4.880992E-04
3 1.377687E-03 1.871892E-06 1.567149E-02
4 2.084748E-03 3.713258E-07 1.357621E-03
5 2.085516E-03 6.065532E-06 2.216013E-02
6 2.309069E-03 1.543223E-05 4.599231E-02
7 3.170226E-03 2.369800E-07 3.746811E-04
8 3.274504E-03 5.679903E-08 8.417445E-05
9 3.391516E-03 1.533374E-05 2.118317E-02
q-point = 1.666667E-01 1.666667E-01 3.333333E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.066452E-03 2.356977E-08 3.293085E-04
2 1.085030E-03 1.527828E-08 2.062155E-04
3 1.251123E-03 1.385128E-08 1.406114E-04
4 1.781293E-03 4.055594E-08 2.031020E-04
5 1.941467E-03 9.963376E-08 4.200268E-04
6 2.355469E-03 1.770395E-08 5.070444E-05
7 2.794353E-03 6.865075E-08 1.397054E-04
8 3.046394E-03 4.397895E-08 7.530143E-05
9 3.337373E-03 7.021900E-07 1.001788E-03
q-point = 3.333333E-01 1.666667E-01 3.333333E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.144270E-03 1.209751E-07 1.468146E-03
2 1.165648E-03 4.128391E-07 4.828104E-03
3 1.339126E-03 1.552325E-06 1.375531E-02
4 1.974704E-03 1.111202E-05 4.528133E-02
5 2.374472E-03 4.740032E-07 1.335912E-03
6 2.441850E-03 8.086551E-06 2.155042E-02
7 3.007988E-03 1.751167E-06 3.075431E-03
8 3.219532E-03 2.376384E-07 3.643020E-04
9 3.496422E-03 4.704821E-06 6.115416E-03
q-point = 3.333333E-01 3.333333E-01 3.333333E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.147311E-03 6.715551E-08 8.106812E-04
2 1.299474E-03 1.217025E-07 1.145235E-03
3 1.299474E-03 1.217025E-07 1.145235E-03
4 2.176487E-03 1.087625E-06 3.648361E-03
5 2.176487E-03 1.087625E-06 3.648361E-03
6 3.049983E-03 1.977903E-06 3.378632E-03
7 3.167874E-03 1.608551E-07 2.547003E-04
8 3.167874E-03 1.608551E-07 2.547003E-04
9 3.246766E-03 2.066279E-08 3.114709E-05
q-point = 0.000000E+00 0.000000E+00 5.000000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.602792E-04 3.501485E-06 6.033756E-02
2 9.602792E-04 3.501485E-06 6.033756E-02
3 9.719371E-04 3.152527E-09 5.302894E-05
4 9.719371E-04 3.152527E-09 5.302894E-05
5 1.321742E-03 3.754145E-05 3.414666E-01
6 1.658837E-03 4.549921E-06 2.627404E-02
7 2.094124E-03 9.820444E-04 3.558418E+00
8 2.094124E-03 9.820444E-04 3.558418E+00
9 2.815751E-03 1.455200E-10 2.916519E-07
q-point = 1.666667E-01 0.000000E+00 5.000000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.015038E-03 1.556706E-08 2.400892E-04
2 1.052365E-03 5.175350E-08 7.425696E-04
3 1.247562E-03 4.540488E-06 4.635627E-02
4 1.387688E-03 8.052230E-07 6.644510E-03
5 1.721590E-03 5.849307E-07 3.135995E-03
6 1.761761E-03 2.913243E-06 1.491466E-02
7 2.618524E-03 1.488079E-04 3.448604E-01
8 2.777104E-03 2.613975E-04 5.385770E-01
9 2.865251E-03 2.072220E-06 4.010893E-03
q-point = 3.333333E-01 0.000000E+00 5.000000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.085145E-03 6.544140E-08 8.830950E-04
2 1.194046E-03 2.623744E-07 2.924217E-03
3 1.239542E-03 8.055667E-07 8.331239E-03
4 1.885537E-03 3.908713E-08 1.747005E-04
5 1.891717E-03 1.820961E-06 8.085726E-03
6 2.699691E-03 2.999107E-06 6.538742E-03
7 2.700355E-03 3.069607E-06 6.689159E-03
8 3.132377E-03 4.737838E-07 7.672957E-04
9 3.461077E-03 1.676255E-05 2.223557E-02
q-point = 5.000000E-01 0.000000E+00 5.000000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.113166E-03 1.435146E-07 1.840376E-03
2 1.154295E-03 7.553208E-08 9.007998E-04
3 1.364368E-03 1.462000E-06 1.248000E-02
4 2.087408E-03 2.041676E-07 7.445647E-04
5 2.133413E-03 5.761967E-06 2.011645E-02
6 2.335951E-03 8.192214E-06 2.385638E-02
7 3.181130E-03 2.354500E-06 3.697145E-03
8 3.295781E-03 1.289848E-06 1.886915E-03
9 3.392392E-03 1.504131E-05 2.076845E-02
q-point = 1.666667E-01 1.666667E-01 5.000000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.094320E-03 1.062250E-07 1.409512E-03
2 1.172257E-03 1.746143E-08 2.019132E-04
3 1.210332E-03 6.141928E-08 6.662335E-04
4 1.830336E-03 2.588122E-07 1.227591E-03
5 1.928038E-03 1.757005E-07 7.510558E-04
6 2.377083E-03 3.527634E-08 9.920316E-05
7 2.788419E-03 4.711324E-07 9.628475E-04
8 3.042126E-03 5.135537E-08 8.817834E-05
9 3.378997E-03 9.430338E-07 1.312448E-03
q-point = 3.333333E-01 1.666667E-01 5.000000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.162611E-03 1.562095E-07 1.836406E-03
2 1.175446E-03 3.770878E-07 4.336785E-03
3 1.327350E-03 2.543834E-06 2.294289E-02
4 2.026976E-03 1.843368E-05 7.129274E-02
5 2.375968E-03 1.010452E-06 2.844233E-03
6 2.446228E-03 5.684310E-06 1.509435E-02
7 3.015979E-03 3.743114E-06 6.538931E-03
8 3.183598E-03 3.048321E-07 4.779194E-04
9 3.505214E-03 8.532375E-06 1.103498E-02
q-point = 3.333333E-01 3.333333E-01 5.000000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.157785E-03 3.291369E-08 3.901673E-04
2 1.306278E-03 6.949806E-07 6.471899E-03
3 1.306278E-03 6.949806E-07 6.471899E-03
4 2.190313E-03 6.744746E-06 2.234003E-02
5 2.190313E-03 6.744746E-06 2.234003E-02
6 3.033911E-03 3.635525E-06 6.276130E-03
7 3.144188E-03 2.905386E-07 4.670005E-04
8 3.144188E-03 2.905386E-07 4.670005E-04
9 3.176503E-03 3.082293E-08 4.854069E-05
lambda= 0.3994
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
boxcutmin 1.10000000E+00
ddb_ngqpt 4 4 4
dipdip 0
ecut 3.80000000E+01 Hartree
eph_fsewin 1.10247976E-02 Hartree
eph_fsmear 3.67493254E-03 Hartree
eph_intmeth 1
eph_ngqpt_fine 6 6 6
etotal 0.0000000000E+00
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
ixc -1012
kptrlatt 12 0 0 0 12 0 0 0 12
kptrlen 6.99803379E+01
mixprec 1
P mkmem 133
natom 3
nband 8
ngfft 18 18 24
nkpt 133
nsym 24
ntypat 2
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
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prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 7
ph_nqpath 8
rprim 5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
-5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.6575051400E+00
spgroup 191
strten 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 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tsmear 2.00000000E-02 Hartree
typat 1 2 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
znucl 12.00000 5.00000
================================================================================
- 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
-
- Proc. 0 individual time (sec): cpu= 14.9 wall= 16.7
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 14.9 wall= 16.7
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