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.Version 10.1.6.1 of ABINIT, released Sep 2024.
.(MPI version, prepared for a aarch64_darwin23.6.0_gnu14.2 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 : Sat 28 Sep 2024.
- ( at 13h48 )
- input file -> /Users/giantomassi/git_repos/abinit/_build/tests/Test_suite/tutorespfn_teph4zpr_1-teph4zpr_2-teph4zpr_3-teph4zpr_4-teph4zpr_5-teph4zpr_6-teph4zpr_7-teph4zpr_8-teph4zpr_9/teph4zpr_9.abi
- output file -> teph4zpr_9.abo
- root for input files -> teph4zpr_9i
- root for output files -> teph4zpr_9o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
lnmax = 5 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 72
mpw = 1304 nfft = 32768 nkpt = 72
================================================================================
P This job should need less than 41.415 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 28.654 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 13
lnmax = 5 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 72
mpw = 1304 nfft = 32768 nkpt = 72
================================================================================
P This job should need less than 41.415 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 28.654 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , 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 1.59994000E+01 2.43050000E+01
ddb_ngqpt 4 4 4
ecut 3.50000000E+01 Hartree
eph_path_brange 6 8
eph_ngqpt_fine 12 12 12
eph_task 18
eph_fix_wavevec1 0.00000000E+00 0.00000000E+00
eph_fix_wavevec2 1.10000000E-01 0.00000000E+00
- fftalg 312
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 7 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 1 2
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
5.00000000E-01 8.33333333E-02 0.00000000E+00
-4.16666667E-01 8.33333333E-02 0.00000000E+00
-3.33333333E-01 8.33333333E-02 0.00000000E+00
-2.50000000E-01 8.33333333E-02 0.00000000E+00
-1.66666667E-01 8.33333333E-02 0.00000000E+00
-8.33333333E-02 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
5.00000000E-01 1.66666667E-01 0.00000000E+00
-4.16666667E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-2.50000000E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-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
4.16666667E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-4.16666667E-01 2.50000000E-01 0.00000000E+00
-3.33333333E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
4.16666667E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-4.16666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
4.16666667E-01 4.16666667E-01 0.00000000E+00
5.00000000E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 4.16666667E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
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
5.00000000E-01 1.66666667E-01 8.33333333E-02
-4.16666667E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 2.50000000E-01 8.33333333E-02
4.16666667E-01 2.50000000E-01 8.33333333E-02
outvar_i_n : Printing only first 50 k-points.
kptrlatt 12 0 0 0 12 0 0 0 12
kptrlen 6.81917288E+01
P mkmem 72
natom 2
nband 20
nbdbuf 8
ndtset 2
ndivsm1 0
ndivsm2 5
ngfft 32 32 32
nkpt 72
nstep 100
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver 7
ph_ndivsm1 5
ph_ndivsm2 20
ph_nqpath1 5
ph_nqpath2 0
prtphbands 0
prtphdos 0
rprim 0.0000000000E+00 4.0182361526E+00 4.0182361526E+00
4.0182361526E+00 0.0000000000E+00 4.0182361526E+00
4.0182361526E+00 4.0182361526E+00 0.0000000000E+00
spgroup 225
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
tolwfr 1.00000000E-20
typat 2 1
useylm1 0
useylm2 1
wtk 0.00058 0.00463 0.00463 0.00463 0.00463 0.00463
0.00231 0.00347 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.00694
0.00347 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.00347 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.00347 0.01389
0.01389 0.01389 0.00694 0.00347 0.01389 0.00694
0.00174 0.01389 0.02778 0.02778 0.02778 0.01389
0.01389 0.02778
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1263589907E+00 2.1263589907E+00 2.1263589907E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0182361526E+00 4.0182361526E+00 4.0182361526E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 8.00000 12.00000
================================================================================
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: 72, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1304, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: 18, }
...
mkfilename: getwfk from: teph4zpr_3o_DS3_WFK
mkfilename: getddb from: teph4zpr_1_DDB
mkfilename: getpot from: MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_POT.nc
mkfilename: getdvdb from: teph4zpr_2_DVDB
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
- Reading GS states from WFK file: teph4zpr_3o_DS3_WFK
- Reading DDB from file: teph4zpr_1_DDB
- Reading DVDB from file: teph4zpr_2_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
Unit cell volume ucvol= 1.2975866E+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 Mg
2) 0.5000000 0.5000000 0.5000000 O
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 -0.085945 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.085945 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 -0.085945 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 2.040887E+00 -1.659033E-16 -1.658285E-16
1 2 -1.659033E-16 2.040887E+00 1.659781E-16
1 3 1.659033E-16 1.659033E-16 2.040887E+00
2 1 -2.040887E+00 1.659033E-16 1.658285E-16
2 2 1.659033E-16 -2.040887E+00 -1.659781E-16
2 3 -1.659033E-16 -1.659033E-16 -2.040887E+00
Now, the imaginary part of the dynamical matrix is zeroed
- Found dielectric tensor and Born effective charges in DDB file: teph4zpr_1_DDB
- Cannot find quadrupole tensor in DDB file: teph4zpr_1_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
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /Users/giantomassi/git_repos/abinit/tests/Psps_for_tests/O.psp8
- pspatm: opening atomic psp file /Users/giantomassi/git_repos/abinit/tests/Psps_for_tests/O.psp8
- O ONCVPSP r_core= 1.36 1.46 1.26
- 8.00000 6.00000 151103 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 6.19401560
--- l ekb(1:nproj) -->
0 5.257212 0.704241
1 -5.135443 -1.451781
2 -4.371486
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /Users/giantomassi/git_repos/abinit/tests/Psps_for_tests/Mg-sp-gw.psp8
- pspatm: opening atomic psp file /Users/giantomassi/git_repos/abinit/tests/Psps_for_tests/Mg-sp-gw.psp8
- Mg ONCVPSP r_core= 1.16 1.56
- 12.00000 10.00000 150902 znucl, zion, pspdat
8 11 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 9.22508734
--- l ekb(1:nproj) -->
0 2.568049 -0.805950
1 -6.605901 -2.664074
pspatm: atomic psp has been read and splines computed
2.46705647E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
==== q-point path for g(k,q) with fixed k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00] ====
Number of points: 42 , ndivsmall: 5
Boundaries and corresponding index in the k-points array:
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
15 [ 5.0000E-01, 0.0000E+00, 5.0000E-01]
22 [ 5.0000E-01, 2.5000E-01, 7.5000E-01]
27 [ 3.7500E-01, 3.7500E-01, 7.5000E-01]
42 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Computing g with eph_path_brange: [6, 8]
P Cartesian grid for spin 1: (pert_comm%nproc, qpt_comm%nproc, kpt_comm%nproc) = 1 1 1
Reading KS GS potential from: MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_POT.nc
Cannot find all q-points in the DVDB --> Activating Fourier interpolation.
Phonon frequencies in meV along reduced direction: [ 3.5714E-02, 0.0000E+00, 3.5714E-02] (reciprocal space)
1 0.000000E+00
2 0.000000E+00
3 0.000000E+00
4 4.548501E+01
5 4.548501E+01
6 8.381291E+01
Phonon frequencies in meV along reduced direction: [ 2.5000E-02, 2.5000E-02, 5.0000E-02] (reciprocal space)
1 0.000000E+00
2 0.000000E+00
3 0.000000E+00
4 4.548501E+01
5 4.548501E+01
6 8.381291E+01
Computation of g(k,q) completed. All NSCF runs converged within tolwfr 1.000000E-20
kpoints:
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
qpoints:
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
2 [ 3.5714E-02, 0.0000E+00, 3.5714E-02]
3 [ 7.1429E-02, 0.0000E+00, 7.1429E-02]
4 [ 1.0714E-01, 0.0000E+00, 1.0714E-01]
5 [ 1.4286E-01, 0.0000E+00, 1.4286E-01]
6 [ 1.7857E-01, 0.0000E+00, 1.7857E-01]
7 [ 2.1429E-01, 0.0000E+00, 2.1429E-01]
8 [ 2.5000E-01, 0.0000E+00, 2.5000E-01]
9 [ 2.8571E-01, 0.0000E+00, 2.8571E-01]
10 [ 3.2143E-01, 0.0000E+00, 3.2143E-01]
11 [ 3.5714E-01, 0.0000E+00, 3.5714E-01]
12 [ 3.9286E-01, 0.0000E+00, 3.9286E-01]
13 [ 4.2857E-01, 0.0000E+00, 4.2857E-01]
14 [ 4.6429E-01, 0.0000E+00, 4.6429E-01]
15 [ 5.0000E-01, 0.0000E+00, 5.0000E-01]
16 [ 5.0000E-01, 3.5714E-02, 5.3571E-01]
17 [ 5.0000E-01, 7.1429E-02, 5.7143E-01]
18 [ 5.0000E-01, 1.0714E-01, 6.0714E-01]
19 [ 5.0000E-01, 1.4286E-01, 6.4286E-01]
20 [ 5.0000E-01, 1.7857E-01, 6.7857E-01]
21 [ 5.0000E-01, 2.1429E-01, 7.1429E-01]
22 [ 5.0000E-01, 2.5000E-01, 7.5000E-01]
23 [ 4.7500E-01, 2.7500E-01, 7.5000E-01]
24 [ 4.5000E-01, 3.0000E-01, 7.5000E-01]
25 [ 4.2500E-01, 3.2500E-01, 7.5000E-01]
26 [ 4.0000E-01, 3.5000E-01, 7.5000E-01]
27 [ 3.7500E-01, 3.7500E-01, 7.5000E-01]
28 [ 3.5000E-01, 3.5000E-01, 7.0000E-01]
29 [ 3.2500E-01, 3.2500E-01, 6.5000E-01]
30 [ 3.0000E-01, 3.0000E-01, 6.0000E-01]
31 [ 2.7500E-01, 2.7500E-01, 5.5000E-01]
32 [ 2.5000E-01, 2.5000E-01, 5.0000E-01]
33 [ 2.2500E-01, 2.2500E-01, 4.5000E-01]
34 [ 2.0000E-01, 2.0000E-01, 4.0000E-01]
35 [ 1.7500E-01, 1.7500E-01, 3.5000E-01]
36 [ 1.5000E-01, 1.5000E-01, 3.0000E-01]
37 [ 1.2500E-01, 1.2500E-01, 2.5000E-01]
38 [ 1.0000E-01, 1.0000E-01, 2.0000E-01]
39 [ 7.5000E-02, 7.5000E-02, 1.5000E-01]
40 [ 5.0000E-02, 5.0000E-02, 1.0000E-01]
41 [ 2.5000E-02, 2.5000E-02, 5.0000E-02]
42 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Energies_kq in eV for spin: 1
ene: -6.803079E+01 -3.475922E+01 -3.475922E+01 -3.475922E+01 -1.256368E+01 4.489774E+00 4.489774E+00 4.489775E+00
ene: 8.968733E+00 2.026551E+01 2.026551E+01 2.026551E+01 2.396501E+01 2.594326E+01 2.594326E+01 2.827164E+01
ene: 2.827164E+01 2.827164E+01 4.210632E+01 4.211650E+01
ene: -6.803079E+01 -3.475922E+01 -3.475922E+01 -3.475922E+01 -1.256368E+01 4.489774E+00 4.489774E+00 4.489775E+00
ene: 8.968733E+00 2.026551E+01 2.026551E+01 2.026551E+01 2.396501E+01 2.594326E+01 2.594326E+01 2.827164E+01
ene: 2.827164E+01 2.827164E+01 4.210632E+01 4.211650E+01
Writing sqrt(1/N_b^2 \sum_{mn} |g_{mn,nu}(k, q)|^2) in meV for testing purpose.
nu iq ik spin |g| in meV
1 1 1 1 0.000000E+00
2 1 1 1 0.000000E+00
3 1 1 1 0.000000E+00
4 1 1 1 1.137653E-04
5 1 1 1 1.975894E-04
6 1 1 1 2.293568E-05
1 42 1 1 0.000000E+00
2 42 1 1 0.000000E+00
3 42 1 1 0.000000E+00
4 42 1 1 1.137653E-04
5 42 1 1 1.975894E-04
6 42 1 1 2.293568E-05
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 72, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1304, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: 18, }
...
mkfilename: getwfk from: teph4zpr_3o_DS3_WFK
mkfilename: getddb from: teph4zpr_1_DDB
mkfilename: getpot from: MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_POT.nc
mkfilename: getdvdb from: teph4zpr_2_DVDB
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
- Reading GS states from WFK file: teph4zpr_3o_DS3_WFK
- Reading DDB from file: teph4zpr_1_DDB
- Reading DVDB from file: teph4zpr_2_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
Unit cell volume ucvol= 1.2975866E+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 Mg
2) 0.5000000 0.5000000 0.5000000 O
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 -0.085945 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.085945 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 -0.085945 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 2.040887E+00 -1.659033E-16 -1.658285E-16
1 2 -1.659033E-16 2.040887E+00 1.659781E-16
1 3 1.659033E-16 1.659033E-16 2.040887E+00
2 1 -2.040887E+00 1.659033E-16 1.658285E-16
2 2 1.659033E-16 -2.040887E+00 -1.659781E-16
2 3 -1.659033E-16 -1.659033E-16 -2.040887E+00
Now, the imaginary part of the dynamical matrix is zeroed
- Found dielectric tensor and Born effective charges in DDB file: teph4zpr_1_DDB
- Cannot find quadrupole tensor in DDB file: teph4zpr_1_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
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /Users/giantomassi/git_repos/abinit/tests/Psps_for_tests/O.psp8
- pspatm: opening atomic psp file /Users/giantomassi/git_repos/abinit/tests/Psps_for_tests/O.psp8
- O ONCVPSP r_core= 1.36 1.46 1.26
- 8.00000 6.00000 151103 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 6.19401560
--- l ekb(1:nproj) -->
0 5.257212 0.704241
1 -5.135443 -1.451781
2 -4.371486
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /Users/giantomassi/git_repos/abinit/tests/Psps_for_tests/Mg-sp-gw.psp8
- pspatm: opening atomic psp file /Users/giantomassi/git_repos/abinit/tests/Psps_for_tests/Mg-sp-gw.psp8
- Mg ONCVPSP r_core= 1.16 1.56
- 12.00000 10.00000 150902 znucl, zion, pspdat
8 11 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 9.22508734
--- l ekb(1:nproj) -->
0 2.568049 -0.805950
1 -6.605901 -2.664074
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== k-point path for g(k,q) with fixed q: [ 1.1000E-01, 0.0000E+00, 0.0000E+00] ====
Number of points: 0 , ndivsmall: 0
Boundaries and corresponding index in the k-points array:
Computing g with eph_path_brange: [6, 8]
P Cartesian grid for spin 1: (pert_comm%nproc, qpt_comm%nproc, kpt_comm%nproc) = 1 1 1
Reading KS GS potential from: MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_POT.nc
Cannot find all q-points in the DVDB --> Activating Fourier interpolation.
Computation of g(k,q) completed. All NSCF runs converged within tolwfr 1.000000E-20
kpoints:
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
2 [ 3.5714E-02, 0.0000E+00, 3.5714E-02]
3 [ 7.1429E-02, 0.0000E+00, 7.1429E-02]
4 [ 1.0714E-01, 0.0000E+00, 1.0714E-01]
5 [ 1.4286E-01, 0.0000E+00, 1.4286E-01]
6 [ 1.7857E-01, 0.0000E+00, 1.7857E-01]
7 [ 2.1429E-01, 0.0000E+00, 2.1429E-01]
8 [ 2.5000E-01, 0.0000E+00, 2.5000E-01]
9 [ 2.8571E-01, 0.0000E+00, 2.8571E-01]
10 [ 3.2143E-01, 0.0000E+00, 3.2143E-01]
11 [ 3.5714E-01, 0.0000E+00, 3.5714E-01]
12 [ 3.9286E-01, 0.0000E+00, 3.9286E-01]
13 [ 4.2857E-01, 0.0000E+00, 4.2857E-01]
14 [ 4.6429E-01, 0.0000E+00, 4.6429E-01]
15 [ 5.0000E-01, 0.0000E+00, 5.0000E-01]
16 [ 5.0000E-01, 3.5714E-02, 5.3571E-01]
17 [ 5.0000E-01, 7.1429E-02, 5.7143E-01]
18 [ 5.0000E-01, 1.0714E-01, 6.0714E-01]
19 [ 5.0000E-01, 1.4286E-01, 6.4286E-01]
20 [ 5.0000E-01, 1.7857E-01, 6.7857E-01]
21 [ 5.0000E-01, 2.1429E-01, 7.1429E-01]
22 [ 5.0000E-01, 2.5000E-01, 7.5000E-01]
23 [ 4.7500E-01, 2.7500E-01, 7.5000E-01]
24 [ 4.5000E-01, 3.0000E-01, 7.5000E-01]
25 [ 4.2500E-01, 3.2500E-01, 7.5000E-01]
26 [ 4.0000E-01, 3.5000E-01, 7.5000E-01]
27 [ 3.7500E-01, 3.7500E-01, 7.5000E-01]
28 [ 3.5000E-01, 3.5000E-01, 7.0000E-01]
29 [ 3.2500E-01, 3.2500E-01, 6.5000E-01]
30 [ 3.0000E-01, 3.0000E-01, 6.0000E-01]
31 [ 2.7500E-01, 2.7500E-01, 5.5000E-01]
32 [ 2.5000E-01, 2.5000E-01, 5.0000E-01]
33 [ 2.2500E-01, 2.2500E-01, 4.5000E-01]
34 [ 2.0000E-01, 2.0000E-01, 4.0000E-01]
35 [ 1.7500E-01, 1.7500E-01, 3.5000E-01]
36 [ 1.5000E-01, 1.5000E-01, 3.0000E-01]
37 [ 1.2500E-01, 1.2500E-01, 2.5000E-01]
38 [ 1.0000E-01, 1.0000E-01, 2.0000E-01]
39 [ 7.5000E-02, 7.5000E-02, 1.5000E-01]
40 [ 5.0000E-02, 5.0000E-02, 1.0000E-01]
41 [ 2.5000E-02, 2.5000E-02, 5.0000E-02]
42 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
qpoints:
1 [ 1.1000E-01, 0.0000E+00, 0.0000E+00]
Energies_k in eV for spin: 1
ene: -6.803079E+01 -3.475922E+01 -3.475922E+01 -3.475922E+01 -1.256368E+01 4.489774E+00 4.489774E+00 4.489775E+00
ene: 8.968733E+00 2.026551E+01 2.026551E+01 2.026551E+01 2.396501E+01 2.594326E+01 2.594326E+01 2.827164E+01
ene: 2.827164E+01 2.827164E+01 4.210632E+01 4.212325E+01
ene: -6.803079E+01 -3.475922E+01 -3.475922E+01 -3.475922E+01 -1.256368E+01 4.489774E+00 4.489774E+00 4.489775E+00
ene: 8.968733E+00 2.026551E+01 2.026551E+01 2.026551E+01 2.396501E+01 2.594326E+01 2.594326E+01 2.827164E+01
ene: 2.827164E+01 2.827164E+01 4.210632E+01 4.210773E+01
Writing sqrt(1/N_b^2 \sum_{mn} |g_{mn,nu}(k, q)|^2) in meV for testing purpose.
nu iq ik spin |g| in meV
1 1 1 1 2.052242E+01
2 1 1 1 2.052179E+01
3 1 1 1 4.203240E+01
4 1 1 1 1.140998E+01
5 1 1 1 1.140998E+01
6 1 1 1 5.872131E+02
1 1 42 1 2.052242E+01
2 1 42 1 2.052179E+01
3 1 42 1 4.203240E+01
4 1 42 1 1.140998E+01
5 1 42 1 1.140998E+01
6 1 42 1 5.872131E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.59994000E+01 2.43050000E+01
ddb_ngqpt 4 4 4
ecut 3.50000000E+01 Hartree
eph_path_brange 6 8
eph_ngqpt_fine 12 12 12
eph_task 18
eph_fix_wavevec1 0.00000000E+00 0.00000000E+00
eph_fix_wavevec2 1.10000000E-01 0.00000000E+00
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 312
ixc 11
jdtset 1 2
kptrlatt 12 0 0 0 12 0 0 0 12
kptrlen 6.81917288E+01
P mkmem 72
natom 2
nband 20
nbdbuf 8
ndtset 2
ndivsm1 0
ndivsm2 5
ngfft 32 32 32
nkpt 72
nstep 100
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver 7
ph_ndivsm1 5
ph_ndivsm2 20
ph_nqpath1 5
ph_nqpath2 0
prtphbands 0
prtphdos 0
rprim 0.0000000000E+00 4.0182361526E+00 4.0182361526E+00
4.0182361526E+00 0.0000000000E+00 4.0182361526E+00
4.0182361526E+00 4.0182361526E+00 0.0000000000E+00
spgroup 225
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
tolwfr 1.00000000E-20
typat 2 1
useylm1 0
useylm2 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1263589907E+00 2.1263589907E+00 2.1263589907E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0182361526E+00 4.0182361526E+00 4.0182361526E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 8.00000 12.00000
================================================================================
- 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] 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
-
- [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
-
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