scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/tutorespfn/Refs/teph4mob_5.abo

957 lines
53 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 18h37 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/TestBot_MPI1/tutorespfn_teph4mob_1-teph4mob_2-teph4mob_3-teph4mob_4-teph4mob_5-teph4mob_6-teph4mob_7/teph4mob_5.abi
- output file -> teph4mob_5.abo
- root for input files -> teph4mob_5i
- root for output files -> teph4mob_5o
Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 3 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 413
mpw = 79 nfft = 512 nkpt = 413
================================================================================
P This job should need less than 6.695 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.985 Mbytes ; DEN or POT disk file : 0.006 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 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
boxcutmin 1.10000000E+00
ddb_ngqpt 4 4 4
ecut 3.00000000E+00 Hartree
eph_extrael 4.42475831E-08
eph_ngqpt_fine 24 24 24
eph_task -4
- fftalg 512
istwfk 2 0 0 0 0 0 0 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
outvar_i_n : Printing only first 50 k-points.
ixc 7
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
4.16666667E-02 0.00000000E+00 0.00000000E+00
8.33333333E-02 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
2.08333333E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
2.91666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
4.16666667E-01 0.00000000E+00 0.00000000E+00
4.58333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
4.16666667E-02 4.16666667E-02 0.00000000E+00
8.33333333E-02 4.16666667E-02 0.00000000E+00
1.25000000E-01 4.16666667E-02 0.00000000E+00
1.66666667E-01 4.16666667E-02 0.00000000E+00
2.08333333E-01 4.16666667E-02 0.00000000E+00
2.50000000E-01 4.16666667E-02 0.00000000E+00
2.91666667E-01 4.16666667E-02 0.00000000E+00
3.33333333E-01 4.16666667E-02 0.00000000E+00
3.75000000E-01 4.16666667E-02 0.00000000E+00
4.16666667E-01 4.16666667E-02 0.00000000E+00
4.58333333E-01 4.16666667E-02 0.00000000E+00
5.00000000E-01 4.16666667E-02 0.00000000E+00
-4.58333333E-01 4.16666667E-02 0.00000000E+00
-4.16666667E-01 4.16666667E-02 0.00000000E+00
-3.75000000E-01 4.16666667E-02 0.00000000E+00
-3.33333333E-01 4.16666667E-02 0.00000000E+00
-2.91666667E-01 4.16666667E-02 0.00000000E+00
-2.50000000E-01 4.16666667E-02 0.00000000E+00
-2.08333333E-01 4.16666667E-02 0.00000000E+00
-1.66666667E-01 4.16666667E-02 0.00000000E+00
-1.25000000E-01 4.16666667E-02 0.00000000E+00
-8.33333333E-02 4.16666667E-02 0.00000000E+00
-4.16666667E-02 4.16666667E-02 0.00000000E+00
8.33333333E-02 8.33333333E-02 0.00000000E+00
1.25000000E-01 8.33333333E-02 0.00000000E+00
1.66666667E-01 8.33333333E-02 0.00000000E+00
2.08333333E-01 8.33333333E-02 0.00000000E+00
2.50000000E-01 8.33333333E-02 0.00000000E+00
2.91666667E-01 8.33333333E-02 0.00000000E+00
3.33333333E-01 8.33333333E-02 0.00000000E+00
3.75000000E-01 8.33333333E-02 0.00000000E+00
4.16666667E-01 8.33333333E-02 0.00000000E+00
4.58333333E-01 8.33333333E-02 0.00000000E+00
5.00000000E-01 8.33333333E-02 0.00000000E+00
-4.58333333E-01 8.33333333E-02 0.00000000E+00
-4.16666667E-01 8.33333333E-02 0.00000000E+00
-3.75000000E-01 8.33333333E-02 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptrlatt 24 0 0 0 24 0 0 0 24
kptrlen 1.80057671E+02
mixprec 1
P mkmem 413
natom 2
nband 8
ngfft 8 8 8
nkpt 413
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 3
optdriver 7
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
sigma_erange 0.00000000E+00 5.51239881E-03 Hartree
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
typat 1 2
wtk 0.00007 0.00058 0.00058 0.00058 0.00058 0.00058
0.00058 0.00058 0.00058 0.00058 0.00058 0.00058
0.00029 0.00043 0.00174 0.00174 0.00174 0.00174
0.00174 0.00174 0.00174 0.00174 0.00174 0.00174
0.00174 0.00174 0.00174 0.00174 0.00174 0.00174
0.00174 0.00174 0.00174 0.00174 0.00174 0.00087
0.00043 0.00174 0.00174 0.00174 0.00174 0.00174
0.00174 0.00174 0.00174 0.00174 0.00174 0.00174
0.00174 0.00174
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4036425458E+00 1.4036425458E+00 1.4036425458E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
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: 2, nkpt: 413, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 79, }
cutoff_energies: {ecut: 3.0, 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 from: teph4mob_4o_DS2_WFK
mkfilename: getddb from: teph4mob_2_DDB
mkfilename: getdvdb from: teph4mob_3_DVDB
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
- Reading GS states from WFK file: teph4mob_4o_DS2_WFK
- Reading DDB from file: teph4mob_2_DDB
- Reading DVDB from file: teph4mob_3_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: 4.424758E-08 to input nelect: 8.000000E+00
Old fermi level: 1.134753E-01, with nelect: 8.000000E+00
New fermi level: 1.134753E-01, with nelect: 8.000000E+00
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+02 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 Al
2) 0.2500000 0.2500000 0.2500000 As
DDB file with 8 blocks has been read.
================================================================================
Dielectric Tensor and Effective Charges
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 -0.022872 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.022872 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 -0.022872 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 2.115792E+00 -3.228956E-17 -3.258074E-17
1 2 -3.228956E-17 2.115792E+00 3.199839E-17
1 3 3.228956E-17 3.228956E-17 2.115792E+00
2 1 -2.115792E+00 3.228956E-17 3.258074E-17
2 2 3.228956E-17 -2.115792E+00 -3.199839E-17
2 3 -3.228956E-17 -3.228956E-17 -2.115792E+00
Now, the imaginary part of the dynamical matrix is zeroed
- Found dielectric tensor and Born effective charges in DDB file: teph4mob_2_DDB
- Cannot find quadrupole tensor in DDB file: teph4mob_2_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: 0.1673176172E-02 (at units)
- = 3.6604 [km/s]
Debye frequency from partial sums: 0.9757306393E-03 (Ha)
- = 0.6419999198E+01 (THz)
-Debye temperature from partial sums: 0.3081110011E+03 (K)
- Writing phonon DOS to netcdf file: teph4mob_5o_PHDOS.nc
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
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_release-10.2/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
- 33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
pspatm : epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
2.28550852E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
=== Gaps, band edges and relative position wrt Fermi level ===
Indirect band gap semiconductor
Fundamental gap: 1.169 (eV)
VBM: 2.356 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 3.525 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
Direct gap: 2.355 (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 3.521 1.165 0.004
64.0 0.006 3.475 1.118 0.051
123.0 0.011 3.428 1.071 0.098
182.0 0.016 3.379 1.023 0.146
241.0 0.021 3.328 0.972 0.197
300.0 0.026 3.274 0.918 0.251
Number of bands in e-ph self-energy sum: 1
From bsum_start: 5 to bsum_stop: 5
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: 6 From: 5.000000E+00 to 3.000000E+02 [K]
Ab-initio q-mesh from DDB file: [4, 4, 4]
Q-mesh used for self-energy integration [ngqpt]: [24, 24, 24]
Number of q-points in the IBZ: 413
asr: 1 chneut: 1
dipdip: 1 symdynmat: 1
Number of k-points for self-energy corrections: 3
sigma_erange: 0.000 0.150 (eV)
Including all final {mk+q} states inside energy window: [3.470 3.664 ] [eV]
List of k-points for self-energy corrections:
1 1 [ 4.5833E-01, 4.5833E-01, 0.0000E+00] 5 5
2 1 [ 5.0000E-01, 4.5833E-01, 0.0000E+00] 5 5
3 1 [ 5.0000E-01, 5.0000E-01, 0.0000E+00] 5 5
=== MPI parallelism ===
P Allocating and summing bands from my_bsum_start: 5 up to my_bsum_stop: 5
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: 413 of 413
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: 3 of 3
Cannot find eph_ngqpt_fine q-points in DVDB --> Activating Fourier interpolation.
================================================================================
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: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 5.0 [K], mu_e: 3.521
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.573 0.000 36716.3 0.000
============================================================================================
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 64.0 [K], mu_e: 3.475
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.573 0.000 11130.0 0.000
============================================================================================
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 123.0 [K], mu_e: 3.428
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.573 0.000 2822.6 0.000
============================================================================================
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 182.0 [K], mu_e: 3.379
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.573 0.000 942.8 0.000
============================================================================================
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 241.0 [K], mu_e: 3.328
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.573 0.001 472.8 0.000
============================================================================================
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 300.0 [K], mu_e: 3.274
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.573 0.001 295.6 0.000
============================================================================================
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 5.0 [K], mu_e: 3.521
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.608 0.001 487.7 0.000
============================================================================================
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 64.0 [K], mu_e: 3.475
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.608 0.001 412.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 123.0 [K], mu_e: 3.428
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.608 0.001 316.5 0.000
============================================================================================
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 182.0 [K], mu_e: 3.379
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.608 0.001 222.4 0.000
============================================================================================
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 241.0 [K], mu_e: 3.328
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.608 0.002 158.6 0.000
============================================================================================
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 300.0 [K], mu_e: 3.274
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.608 0.003 119.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 5.0 [K], mu_e: 3.521
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.525 0.000 999999.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 64.0 [K], mu_e: 3.475
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.525 0.000 999999.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 123.0 [K], mu_e: 3.428
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.525 0.000 39521.3 0.000
============================================================================================
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 182.0 [K], mu_e: 3.379
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.525 0.000 9125.3 0.000
============================================================================================
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 241.0 [K], mu_e: 3.328
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.525 0.000 4150.3 0.000
============================================================================================
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 300.0 [K], mu_e: 3.274
B eKS SE2(eKS) TAU(eKS) DeKS
5 3.525 0.000 2492.2 0.000
============================================================================================
Entering transport RTA computation driver.
- Reading carrier lifetimes from: teph4mob_5o_SIGEPH.nc
Indirect band gap semiconductor
Fundamental gap: 1.169 (eV)
VBM: 2.356 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 3.525 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
Direct gap: 2.355 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== Computation of DOS, VV_DOS and VVTAU_DOS ===
Linear tetrahedron method.
Mesh step: 27.2 (meV) with npts: 49
From emin: 2.4 to emax: 3.7 (eV)
Number of k-points in the IBZ: 413
edos%ief == 0 --> Cannot print quantities at the Fermi level.
Transport (RTA) calculation results:
Cartesian component of SERTA mobility tensor: xx
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
5.00 0.10E+16 0.00E+00 0.00 0.00
64.00 0.10E+16 0.00E+00 40.87 0.00
123.00 0.10E+16 0.00E+00 356.70 0.00
182.00 0.10E+16 0.00E+00 435.79 0.00
241.00 0.10E+16 0.00E+00 434.11 0.00
300.00 0.10E+16 0.25E+05 379.23 0.00
Cartesian component of SERTA mobility tensor: yy
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
5.00 0.10E+16 0.00E+00 0.00 0.00
64.00 0.10E+16 0.00E+00 40.87 0.00
123.00 0.10E+16 0.00E+00 356.70 0.00
182.00 0.10E+16 0.00E+00 435.79 0.00
241.00 0.10E+16 0.00E+00 434.11 0.00
300.00 0.10E+16 0.25E+05 379.23 0.00
Cartesian component of SERTA mobility tensor: zz
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
5.00 0.10E+16 0.00E+00 0.00 0.00
64.00 0.10E+16 0.00E+00 40.87 0.00
123.00 0.10E+16 0.00E+00 356.70 0.00
182.00 0.10E+16 0.00E+00 435.79 0.00
241.00 0.10E+16 0.00E+00 434.11 0.00
300.00 0.10E+16 0.25E+05 379.23 0.00
Cartesian component of MRTA mobility tensor: xx
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
5.00 0.10E+16 0.00E+00 0.00 0.00
64.00 0.10E+16 0.00E+00 39.78 0.00
123.00 0.10E+16 0.00E+00 375.46 0.00
182.00 0.10E+16 0.00E+00 471.05 0.00
241.00 0.10E+16 0.00E+00 469.77 0.00
300.00 0.10E+16 0.25E+05 411.40 0.00
Cartesian component of MRTA mobility tensor: yy
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
5.00 0.10E+16 0.00E+00 0.00 0.00
64.00 0.10E+16 0.00E+00 39.78 0.00
123.00 0.10E+16 0.00E+00 375.46 0.00
182.00 0.10E+16 0.00E+00 471.05 0.00
241.00 0.10E+16 0.00E+00 469.77 0.00
300.00 0.10E+16 0.25E+05 411.40 0.00
Cartesian component of MRTA mobility tensor: zz
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
5.00 0.10E+16 0.00E+00 0.00 0.00
64.00 0.10E+16 0.00E+00 39.78 0.00
123.00 0.10E+16 0.00E+00 375.46 0.00
182.00 0.10E+16 0.00E+00 471.05 0.00
241.00 0.10E+16 0.00E+00 469.77 0.00
300.00 0.10E+16 0.25E+05 411.40 0.00
- Writing RTA transport results to: teph4mob_5o_RTA.nc
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
boxcutmin 1.10000000E+00
ddb_ngqpt 4 4 4
ecut 3.00000000E+00 Hartree
eph_extrael 4.42475831E-08
eph_ngqpt_fine 24 24 24
eph_task -4
etotal 0.0000000000E+00
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
ixc 7
kptrlatt 24 0 0 0 24 0 0 0 24
kptrlen 1.80057671E+02
mixprec 1
P mkmem 413
natom 2
nband 8
ngfft 8 8 8
nkpt 413
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 3
optdriver 7
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
sigma_erange 0.00000000E+00 5.51239881E-03 Hartree
spgroup 216
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 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
typat 1 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4036425458E+00 1.4036425458E+00 1.4036425458E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
- 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 10.4 wall= 10.5
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 10.4 wall= 10.5
Reference in New Issue View Git Blame Copy Permalink