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.Version 10.3.4.7 of ABINIT, released Dec 2025.
.(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 : Sun 23 Feb 2025.
- ( at 16h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/TestBot_MPI1/tutorespfn_teph4vpq_1-teph4vpq_2-teph4vpq_3-teph4vpq_4-teph4vpq_5-teph4vpq_6-teph4vpq_7-teph4vpq_8-teph4vpq_9-teph4vpq_10/teph4vpq_5.abi
- output file -> teph4vpq_5.abo
- root for input files -> teph4vpq_5i
- root for output files -> teph4vpq_5o
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 = 30 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 = 6 mffmem = 1 mkmem = 4
mpw = 896 nfft = 27000 nkpt = 4
================================================================================
P This job should need less than 10.118 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.330 Mbytes ; DEN or POT disk file : 0.208 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 = 5
lnmax = 5 mgfft = 30 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 = 6 mffmem = 1 mkmem = 8
mpw = 896 nfft = 27000 nkpt = 8
================================================================================
P This job should need less than 10.488 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.658 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
lnmax = 5 mgfft = 30 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 = 6 mffmem = 1 mkmem = 10
mpw = 899 nfft = 27000 nkpt = 10
================================================================================
P This job should need less than 10.676 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.825 Mbytes ; DEN or POT disk file : 0.208 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 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ddb_ngqpt 3 3 3
ecut 3.00000000E+01 Hartree
eph_frohl_ntheta 32
eph_task 13
- fftalg 512
istwfk1 2 0 0 0
istwfk2 2 0 3 0 0 0 7 0
istwfk3 2 0 0 0 0 0 0 0 0 0
ixc 11
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 2.00000000E-01 0.00000000E+00
4.00000000E-01 2.00000000E-01 0.00000000E+00
-4.00000000E-01 2.00000000E-01 0.00000000E+00
-2.00000000E-01 2.00000000E-01 0.00000000E+00
4.00000000E-01 4.00000000E-01 0.00000000E+00
-4.00000000E-01 4.00000000E-01 0.00000000E+00
-4.00000000E-01 4.00000000E-01 2.00000000E-01
kptrlatt1 3 0 0 0 3 0 0 0 3
kptrlatt2 4 0 0 0 4 0 0 0 4
kptrlatt3 5 0 0 0 5 0 0 0 5
kptrlen1 1.62811336E+01
kptrlen2 2.17081782E+01
kptrlen3 2.71352227E+01
P mkmem1 4
P mkmem2 8
P mkmem3 10
natom 2
nband1 6
nband2 6
nband3 6
ndtset 3
ngfft 30 30 30
nkpt1 4
nkpt2 8
nkpt3 10
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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
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
typat 1 2
vpq_tolgrs 1.0000000000E-05
wtk1 0.03704 0.29630 0.22222 0.44444
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.00800 0.06400 0.06400 0.04800 0.19200 0.19200
0.09600 0.04800 0.09600 0.19200
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 896, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: 13, }
...
mkfilename: getwfk from: teph4vpq_2o_DS1_WFK
mkfilename: getddb from: LiF_eph_varpeq/out_DDB
mkfilename: getgstore from: teph4vpq_3o_DS1_GSTORE.nc
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: teph4vpq_2o_DS1_WFK
- Reading DDB from file: LiF_eph_varpeq/out_DDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
Unit cell volume ucvol= 1.1302517E+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 Li
2) 0.5000000 0.5000000 0.5000000 F
DDB file with 4 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 -0.065315 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.065315 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 -0.065315 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 1.092224E+00 -9.389407E-16 -9.386159E-16
1 2 -5.076227E-17 1.092224E+00 9.392655E-16
1 3 5.076227E-17 9.389407E-16 1.092224E+00
2 1 -1.092224E+00 9.389407E-16 9.386159E-16
2 2 5.076227E-17 -1.092224E+00 -9.392655E-16
2 3 -5.076227E-17 -9.389407E-16 -1.092224E+00
Now, the imaginary part of the dynamical matrix is zeroed
- Found dielectric tensor and Born effective charges in DDB file: LiF_eph_varpeq/out_DDB
- Cannot find quadrupole tensor in DDB file: LiF_eph_varpeq/out_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 27
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00
3) -3.33333333E-01 0.00000000E+00 0.00000000E+00
4) 0.00000000E+00 3.33333333E-01 0.00000000E+00
5) 3.33333333E-01 3.33333333E-01 0.00000000E+00
6) -3.33333333E-01 3.33333333E-01 0.00000000E+00
7) 0.00000000E+00 -3.33333333E-01 0.00000000E+00
8) 3.33333333E-01 -3.33333333E-01 0.00000000E+00
9) -3.33333333E-01 -3.33333333E-01 0.00000000E+00
10) 0.00000000E+00 0.00000000E+00 3.33333333E-01
11) 3.33333333E-01 0.00000000E+00 3.33333333E-01
12) -3.33333333E-01 0.00000000E+00 3.33333333E-01
13) 0.00000000E+00 3.33333333E-01 3.33333333E-01
14) 3.33333333E-01 3.33333333E-01 3.33333333E-01
15) -3.33333333E-01 3.33333333E-01 3.33333333E-01
16) 0.00000000E+00 -3.33333333E-01 3.33333333E-01
17) 3.33333333E-01 -3.33333333E-01 3.33333333E-01
18) -3.33333333E-01 -3.33333333E-01 3.33333333E-01
19) 0.00000000E+00 0.00000000E+00 -3.33333333E-01
20) 3.33333333E-01 0.00000000E+00 -3.33333333E-01
21) -3.33333333E-01 0.00000000E+00 -3.33333333E-01
22) 0.00000000E+00 3.33333333E-01 -3.33333333E-01
23) 3.33333333E-01 3.33333333E-01 -3.33333333E-01
24) -3.33333333E-01 3.33333333E-01 -3.33333333E-01
25) 0.00000000E+00 -3.33333333E-01 -3.33333333E-01
26) 3.33333333E-01 -3.33333333E-01 -3.33333333E-01
27) -3.33333333E-01 -3.33333333E-01 -3.33333333E-01
The interatomic forces have been obtained
Average speed of sound partial sums: 0.2234217387E-02 (at units)
- = 4.8878 [km/s]
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
- = 0.1185102008E+02 (THz)
-Debye temperature from partial sums: 0.5687585851E+03 (K)
Average speed of sound partial sums: 0.2234217387E-02 (at units)
- = 4.8878 [km/s]
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
- = 0.1185102008E+02 (THz)
-Debye temperature from partial sums: 0.5687585851E+03 (K)
- Writing phonon DOS to netcdf file: teph4vpq_5o_DS1_PHDOS.nc
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/Li.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/Li.psp8
- Li ONCVPSP-3.2.3.1 r_core= 1.40824 1.10935
- 3.00000 3.00000 170503 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= 2.74345787
--- l ekb(1:nproj) -->
0 -4.951544 -1.544797
1 -2.250662 -0.474685
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/F.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/F.psp8
- F ONCVPSP-3.2.3.1 r_core= 1.30942 1.45782 1.60379
- 9.00000 7.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 2.50000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 4.87626060
--- l ekb(1:nproj) -->
0 6.519403 1.070094
1 -3.955629 -1.291931
2 -2.441503
pspatm: atomic psp has been read and splines computed
7.61971847E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
Computing variational polaron equations from pre-existent GSTORE file: teph4vpq_3o_DS1_GSTORE.nc
Initializing gstore object from: teph4vpq_3o_DS1_GSTORE.nc
=== Gstore parameters ===
kzone: bz
kfilter: none
nkibz: 4
nkbz: 27
glob_nk_spin: [27]
qzone: bz
nqibz: 4
nqbz: 27
glob_nq_spin: [27]
kptopt: 1
qptopt: 1
with_vk: 1
gqk_cplex: 2
gqk_bstart: 3
gqk_bstop: 5
gqk_nb: 3
gqk_my_npert: 6
gqk_my_nk: -1
gqk_my_nq: -1
=== MPI distribution ===
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 CPUs for parallelism over k-points: 1
=== Variational Polaron Equations ===
Polaron:
* Polaron kind: hole
* BvK supercell: 3x3x3
* Number of independent spin polarizations: 1
* Number of polaronic states: 1
* Filtering of electronic states: no
Long-range corrections:
* Frohlich correction: yes
* Frohlich correction value: 9.265067E-01 eV
* Frohlich correction included in matrix elements: no
Optimization parameters:
* Initial seed: charge localization A_nk
* Initial seed type: Gaussian, based on the electroic energies
* Tolerance on the gradient norm: 1.00E-05
* Maximum number of iterations per state: 50
Solving the variational polaron equations for each state...
* spin 1/1, pstate 1/1...
Done
Printing the optimization logs
--------------------------------------------------------------------------------------
* spin 1/1, pstate 1/1
* values in the optimization log are in (a.u.)
--------------------------------------------------------------------------------------
Step E_pol E_el E_ph E_elph epsilon ||grad||
1 3.9426E-02 4.1093E-02 1.6678E-03 -3.3356E-03 -3.7758E-02 1.0825E-02
2 6.4833E-03 8.9971E-03 2.5138E-03 -5.0276E-03 -3.9695E-03 3.9570E-03
3 -5.6106E-04 2.9733E-03 3.5343E-03 -7.0687E-03 4.0954E-03 4.2857E-03
4 -6.2709E-03 3.0025E-03 9.2735E-03 -1.8547E-02 1.5544E-02 4.7424E-03
5 -1.3082E-02 6.3770E-03 1.9459E-02 -3.8919E-02 3.2542E-02 5.8569E-03
6 -1.8489E-02 9.9588E-03 2.8448E-02 -5.6896E-02 4.6937E-02 2.9883E-03
7 -1.9466E-02 1.0686E-02 3.0152E-02 -6.0304E-02 4.9619E-02 2.1338E-03
8 -2.0963E-02 1.2372E-02 3.3335E-02 -6.6670E-02 5.4298E-02 3.4375E-03
9 -2.4656E-02 1.5817E-02 4.0473E-02 -8.0946E-02 6.5129E-02 5.4695E-03
10 -3.0122E-02 2.1236E-02 5.1358E-02 -1.0272E-01 8.1480E-02 6.0506E-03
11 -3.3628E-02 2.5343E-02 5.8971E-02 -1.1794E-01 9.2599E-02 2.3206E-03
12 -3.3824E-02 2.5256E-02 5.9080E-02 -1.1816E-01 9.2904E-02 1.4545E-03
13 -3.3975E-02 2.6177E-02 6.0152E-02 -1.2030E-01 9.4126E-02 3.1387E-04
14 -3.3979E-02 2.6254E-02 6.0233E-02 -1.2047E-01 9.4212E-02 1.7860E-04
15 -3.3981E-02 2.6367E-02 6.0348E-02 -1.2070E-01 9.4329E-02 2.7789E-05
16 -3.3981E-02 2.6371E-02 6.0352E-02 -1.2070E-01 9.4333E-02 1.9590E-05
17 -3.3981E-02 2.6383E-02 6.0364E-02 -1.2073E-01 9.4345E-02 6.4462E-06
--------------------------------------------------------------------------------------
Converged: ||grad||=6.4462E-06 < vpq_tolgrs=1.0000E-05
E_pol (eV): -9.24669866E-01
eps (eV): 2.56727070E+00
--------------------------------------------------------------------------------------
Saving results to: teph4vpq_5o_DS1_VPQ.nc
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 896, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: 13, }
...
mkfilename: getwfk from: teph4vpq_2o_DS2_WFK
mkfilename: getddb from: LiF_eph_varpeq/out_DDB
mkfilename: getgstore from: teph4vpq_3o_DS2_GSTORE.nc
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: teph4vpq_2o_DS2_WFK
- Reading DDB from file: LiF_eph_varpeq/out_DDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
Unit cell volume ucvol= 1.1302517E+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 Li
2) 0.5000000 0.5000000 0.5000000 F
DDB file with 4 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 -0.065315 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.065315 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 -0.065315 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 1.092224E+00 -9.389407E-16 -9.386159E-16
1 2 -5.076227E-17 1.092224E+00 9.392655E-16
1 3 5.076227E-17 9.389407E-16 1.092224E+00
2 1 -1.092224E+00 9.389407E-16 9.386159E-16
2 2 5.076227E-17 -1.092224E+00 -9.392655E-16
2 3 -5.076227E-17 -9.389407E-16 -1.092224E+00
Now, the imaginary part of the dynamical matrix is zeroed
- Found dielectric tensor and Born effective charges in DDB file: LiF_eph_varpeq/out_DDB
- Cannot find quadrupole tensor in DDB file: LiF_eph_varpeq/out_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 27
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00
3) -3.33333333E-01 0.00000000E+00 0.00000000E+00
4) 0.00000000E+00 3.33333333E-01 0.00000000E+00
5) 3.33333333E-01 3.33333333E-01 0.00000000E+00
6) -3.33333333E-01 3.33333333E-01 0.00000000E+00
7) 0.00000000E+00 -3.33333333E-01 0.00000000E+00
8) 3.33333333E-01 -3.33333333E-01 0.00000000E+00
9) -3.33333333E-01 -3.33333333E-01 0.00000000E+00
10) 0.00000000E+00 0.00000000E+00 3.33333333E-01
11) 3.33333333E-01 0.00000000E+00 3.33333333E-01
12) -3.33333333E-01 0.00000000E+00 3.33333333E-01
13) 0.00000000E+00 3.33333333E-01 3.33333333E-01
14) 3.33333333E-01 3.33333333E-01 3.33333333E-01
15) -3.33333333E-01 3.33333333E-01 3.33333333E-01
16) 0.00000000E+00 -3.33333333E-01 3.33333333E-01
17) 3.33333333E-01 -3.33333333E-01 3.33333333E-01
18) -3.33333333E-01 -3.33333333E-01 3.33333333E-01
19) 0.00000000E+00 0.00000000E+00 -3.33333333E-01
20) 3.33333333E-01 0.00000000E+00 -3.33333333E-01
21) -3.33333333E-01 0.00000000E+00 -3.33333333E-01
22) 0.00000000E+00 3.33333333E-01 -3.33333333E-01
23) 3.33333333E-01 3.33333333E-01 -3.33333333E-01
24) -3.33333333E-01 3.33333333E-01 -3.33333333E-01
25) 0.00000000E+00 -3.33333333E-01 -3.33333333E-01
26) 3.33333333E-01 -3.33333333E-01 -3.33333333E-01
27) -3.33333333E-01 -3.33333333E-01 -3.33333333E-01
The interatomic forces have been obtained
Average speed of sound partial sums: 0.2234217387E-02 (at units)
- = 4.8878 [km/s]
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
- = 0.1185102008E+02 (THz)
-Debye temperature from partial sums: 0.5687585851E+03 (K)
Average speed of sound partial sums: 0.2234217387E-02 (at units)
- = 4.8878 [km/s]
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
- = 0.1185102008E+02 (THz)
-Debye temperature from partial sums: 0.5687585851E+03 (K)
- Writing phonon DOS to netcdf file: teph4vpq_5o_DS2_PHDOS.nc
--------------------------------------------------------------------------------
Computing variational polaron equations from pre-existent GSTORE file: teph4vpq_3o_DS2_GSTORE.nc
Initializing gstore object from: teph4vpq_3o_DS2_GSTORE.nc
=== Gstore parameters ===
kzone: bz
kfilter: none
nkibz: 8
nkbz: 64
glob_nk_spin: [64]
qzone: bz
nqibz: 8
nqbz: 64
glob_nq_spin: [64]
kptopt: 1
qptopt: 1
with_vk: 1
gqk_cplex: 2
gqk_bstart: 3
gqk_bstop: 5
gqk_nb: 3
gqk_my_npert: 6
gqk_my_nk: -1
gqk_my_nq: -1
=== MPI distribution ===
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 CPUs for parallelism over k-points: 1
=== Variational Polaron Equations ===
Polaron:
* Polaron kind: hole
* BvK supercell: 4x4x4
* Number of independent spin polarizations: 1
* Number of polaronic states: 1
* Filtering of electronic states: no
Long-range corrections:
* Frohlich correction: yes
* Frohlich correction value: 6.948800E-01 eV
* Frohlich correction included in matrix elements: no
Optimization parameters:
* Initial seed: charge localization A_nk
* Initial seed type: Gaussian, based on the electroic energies
* Tolerance on the gradient norm: 1.00E-05
* Maximum number of iterations per state: 50
Solving the variational polaron equations for each state...
* spin 1/1, pstate 1/1...
Done
Printing the optimization logs
--------------------------------------------------------------------------------------
* spin 1/1, pstate 1/1
* values in the optimization log are in (a.u.)
--------------------------------------------------------------------------------------
Step E_pol E_el E_ph E_elph epsilon ||grad||
1 4.0194E-02 4.1216E-02 1.0219E-03 -2.0438E-03 -3.9172E-02 6.7018E-03
2 9.9479E-03 1.0974E-02 1.0258E-03 -2.0517E-03 -8.9221E-03 3.2854E-03
3 2.2892E-03 4.9879E-03 2.6987E-03 -5.3975E-03 4.0956E-04 2.8712E-03
4 -7.4141E-05 1.7821E-03 1.8563E-03 -3.7125E-03 1.9304E-03 1.8148E-03
5 -3.3865E-03 2.2821E-03 5.6686E-03 -1.1337E-02 9.0551E-03 1.7013E-03
6 -6.7264E-03 4.6298E-03 1.1356E-02 -2.2712E-02 1.8083E-02 3.0348E-03
7 -1.2920E-02 8.6137E-03 2.1534E-02 -4.3068E-02 3.4454E-02 5.3264E-03
8 -2.2794E-02 1.4247E-02 3.7040E-02 -7.4081E-02 5.9834E-02 7.5005E-03
9 -3.7043E-02 2.2447E-02 5.9490E-02 -1.1898E-01 9.6534E-02 6.3041E-03
10 -4.3526E-02 2.6989E-02 7.0515E-02 -1.4103E-01 1.1404E-01 2.0085E-03
11 -4.4049E-02 2.8400E-02 7.2449E-02 -1.4490E-01 1.1650E-01 5.1763E-04
12 -4.4088E-02 2.8837E-02 7.2925E-02 -1.4585E-01 1.1701E-01 2.2805E-04
13 -4.4110E-02 2.9100E-02 7.3210E-02 -1.4642E-01 1.1732E-01 3.0450E-04
14 -4.4342E-02 2.9082E-02 7.3425E-02 -1.4685E-01 1.1777E-01 3.2096E-04
15 -4.4425E-02 2.8712E-02 7.3137E-02 -1.4627E-01 1.1756E-01 4.9806E-04
16 -4.4592E-02 2.8488E-02 7.3080E-02 -1.4616E-01 1.1767E-01 7.0111E-04
17 -4.4731E-02 2.8972E-02 7.3703E-02 -1.4741E-01 1.1843E-01 3.4033E-04
18 -4.4780E-02 2.9219E-02 7.3999E-02 -1.4800E-01 1.1878E-01 3.1580E-04
19 -4.4853E-02 2.8987E-02 7.3840E-02 -1.4768E-01 1.1869E-01 3.2169E-04
20 -4.4882E-02 2.8975E-02 7.3857E-02 -1.4771E-01 1.1874E-01 1.6977E-04
21 -4.4899E-02 2.9079E-02 7.3978E-02 -1.4796E-01 1.1888E-01 1.6314E-04
22 -4.4904E-02 2.9054E-02 7.3958E-02 -1.4792E-01 1.1886E-01 9.0610E-05
23 -4.4908E-02 2.9006E-02 7.3914E-02 -1.4783E-01 1.1882E-01 1.1904E-04
24 -4.4912E-02 2.9032E-02 7.3944E-02 -1.4789E-01 1.1886E-01 7.3314E-05
25 -4.4914E-02 2.9057E-02 7.3971E-02 -1.4794E-01 1.1888E-01 4.2183E-05
26 -4.4915E-02 2.9057E-02 7.3971E-02 -1.4794E-01 1.1889E-01 5.1773E-05
27 -4.4915E-02 2.9045E-02 7.3960E-02 -1.4792E-01 1.1888E-01 3.3060E-05
28 -4.4916E-02 2.9046E-02 7.3962E-02 -1.4792E-01 1.1888E-01 1.9116E-05
29 -4.4916E-02 2.9054E-02 7.3970E-02 -1.4794E-01 1.1889E-01 1.7521E-05
30 -4.4916E-02 2.9055E-02 7.3971E-02 -1.4794E-01 1.1889E-01 1.5299E-05
31 -4.4916E-02 2.9048E-02 7.3964E-02 -1.4793E-01 1.1888E-01 1.0075E-05
32 -4.4916E-02 2.9049E-02 7.3965E-02 -1.4793E-01 1.1888E-01 7.0571E-06
--------------------------------------------------------------------------------------
Converged: ||grad||=7.0571E-06 < vpq_tolgrs=1.0000E-05
E_pol (eV): -1.22222883E+00
eps (eV): 3.23492122E+00
--------------------------------------------------------------------------------------
Saving results to: teph4vpq_5o_DS2_VPQ.nc
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 10, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 899, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: 13, }
...
mkfilename: getwfk from: teph4vpq_2o_DS3_WFK
mkfilename: getddb from: LiF_eph_varpeq/out_DDB
mkfilename: getgstore from: teph4vpq_3o_DS3_GSTORE.nc
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: teph4vpq_2o_DS3_WFK
- Reading DDB from file: LiF_eph_varpeq/out_DDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
Unit cell volume ucvol= 1.1302517E+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 Li
2) 0.5000000 0.5000000 0.5000000 F
DDB file with 4 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 -0.065315 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.065315 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 -0.065315 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 1.092224E+00 -9.389407E-16 -9.386159E-16
1 2 -5.076227E-17 1.092224E+00 9.392655E-16
1 3 5.076227E-17 9.389407E-16 1.092224E+00
2 1 -1.092224E+00 9.389407E-16 9.386159E-16
2 2 5.076227E-17 -1.092224E+00 -9.392655E-16
2 3 -5.076227E-17 -9.389407E-16 -1.092224E+00
Now, the imaginary part of the dynamical matrix is zeroed
- Found dielectric tensor and Born effective charges in DDB file: LiF_eph_varpeq/out_DDB
- Cannot find quadrupole tensor in DDB file: LiF_eph_varpeq/out_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 27
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00
3) -3.33333333E-01 0.00000000E+00 0.00000000E+00
4) 0.00000000E+00 3.33333333E-01 0.00000000E+00
5) 3.33333333E-01 3.33333333E-01 0.00000000E+00
6) -3.33333333E-01 3.33333333E-01 0.00000000E+00
7) 0.00000000E+00 -3.33333333E-01 0.00000000E+00
8) 3.33333333E-01 -3.33333333E-01 0.00000000E+00
9) -3.33333333E-01 -3.33333333E-01 0.00000000E+00
10) 0.00000000E+00 0.00000000E+00 3.33333333E-01
11) 3.33333333E-01 0.00000000E+00 3.33333333E-01
12) -3.33333333E-01 0.00000000E+00 3.33333333E-01
13) 0.00000000E+00 3.33333333E-01 3.33333333E-01
14) 3.33333333E-01 3.33333333E-01 3.33333333E-01
15) -3.33333333E-01 3.33333333E-01 3.33333333E-01
16) 0.00000000E+00 -3.33333333E-01 3.33333333E-01
17) 3.33333333E-01 -3.33333333E-01 3.33333333E-01
18) -3.33333333E-01 -3.33333333E-01 3.33333333E-01
19) 0.00000000E+00 0.00000000E+00 -3.33333333E-01
20) 3.33333333E-01 0.00000000E+00 -3.33333333E-01
21) -3.33333333E-01 0.00000000E+00 -3.33333333E-01
22) 0.00000000E+00 3.33333333E-01 -3.33333333E-01
23) 3.33333333E-01 3.33333333E-01 -3.33333333E-01
24) -3.33333333E-01 3.33333333E-01 -3.33333333E-01
25) 0.00000000E+00 -3.33333333E-01 -3.33333333E-01
26) 3.33333333E-01 -3.33333333E-01 -3.33333333E-01
27) -3.33333333E-01 -3.33333333E-01 -3.33333333E-01
The interatomic forces have been obtained
Average speed of sound partial sums: 0.2234217387E-02 (at units)
- = 4.8878 [km/s]
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
- = 0.1185102008E+02 (THz)
-Debye temperature from partial sums: 0.5687585851E+03 (K)
Average speed of sound partial sums: 0.2234217387E-02 (at units)
- = 4.8878 [km/s]
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
- = 0.1185102008E+02 (THz)
-Debye temperature from partial sums: 0.5687585851E+03 (K)
- Writing phonon DOS to netcdf file: teph4vpq_5o_DS3_PHDOS.nc
--------------------------------------------------------------------------------
Computing variational polaron equations from pre-existent GSTORE file: teph4vpq_3o_DS3_GSTORE.nc
Initializing gstore object from: teph4vpq_3o_DS3_GSTORE.nc
=== Gstore parameters ===
kzone: bz
kfilter: none
nkibz: 10
nkbz: 125
glob_nk_spin: [125]
qzone: bz
nqibz: 10
nqbz: 125
glob_nq_spin: [125]
kptopt: 1
qptopt: 1
with_vk: 1
gqk_cplex: 2
gqk_bstart: 3
gqk_bstop: 5
gqk_nb: 3
gqk_my_npert: 6
gqk_my_nk: -1
gqk_my_nq: -1
=== MPI distribution ===
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 CPUs for parallelism over k-points: 1
=== Variational Polaron Equations ===
Polaron:
* Polaron kind: hole
* BvK supercell: 5x5x5
* Number of independent spin polarizations: 1
* Number of polaronic states: 1
* Filtering of electronic states: no
Long-range corrections:
* Frohlich correction: yes
* Frohlich correction value: 5.559040E-01 eV
* Frohlich correction included in matrix elements: no
Optimization parameters:
* Initial seed: charge localization A_nk
* Initial seed type: Gaussian, based on the electroic energies
* Tolerance on the gradient norm: 1.00E-05
* Maximum number of iterations per state: 50
Solving the variational polaron equations for each state...
* spin 1/1, pstate 1/1...
Done
Printing the optimization logs
--------------------------------------------------------------------------------------
* spin 1/1, pstate 1/1
* values in the optimization log are in (a.u.)
--------------------------------------------------------------------------------------
Step E_pol E_el E_ph E_elph epsilon ||grad||
1 3.7184E-02 4.1203E-02 4.0187E-03 -8.0374E-03 -3.3165E-02 4.2513E-03
2 1.0181E-02 1.1892E-02 1.7116E-03 -3.4232E-03 -8.4692E-03 2.5431E-03
3 1.9780E-03 5.6217E-03 3.6437E-03 -7.2873E-03 1.6657E-03 2.3931E-03
4 -3.1539E-03 2.7978E-03 5.9518E-03 -1.1904E-02 9.1057E-03 1.5737E-03
5 -8.8380E-03 4.8870E-03 1.3725E-02 -2.7450E-02 2.2563E-02 2.4807E-03
6 -1.8314E-02 9.7838E-03 2.8098E-02 -5.6196E-02 4.6412E-02 4.4325E-03
7 -3.1237E-02 1.6564E-02 4.7801E-02 -9.5602E-02 7.9037E-02 5.0799E-03
8 -4.3432E-02 2.3200E-02 6.6632E-02 -1.3326E-01 1.1006E-01 3.8119E-03
9 -4.9462E-02 2.8017E-02 7.7479E-02 -1.5496E-01 1.2694E-01 1.5447E-03
10 -5.0051E-02 2.8549E-02 7.8599E-02 -1.5720E-01 1.2865E-01 6.8689E-04
11 -5.0174E-02 2.9171E-02 7.9344E-02 -1.5869E-01 1.2952E-01 1.7109E-04
12 -5.0185E-02 2.9321E-02 7.9506E-02 -1.5901E-01 1.2969E-01 1.3043E-04
13 -5.0211E-02 2.9497E-02 7.9707E-02 -1.5941E-01 1.2992E-01 2.2401E-04
14 -5.0404E-02 2.9291E-02 7.9695E-02 -1.5939E-01 1.3010E-01 1.7224E-04
15 -5.0508E-02 2.9516E-02 8.0024E-02 -1.6005E-01 1.3053E-01 3.6894E-04
16 -5.0747E-02 2.9626E-02 8.0373E-02 -1.6075E-01 1.3112E-01 3.0279E-04
17 -5.0769E-02 2.9416E-02 8.0185E-02 -1.6037E-01 1.3095E-01 1.5462E-04
18 -5.0808E-02 2.9362E-02 8.0170E-02 -1.6034E-01 1.3098E-01 2.9653E-04
19 -5.0921E-02 2.9418E-02 8.0339E-02 -1.6068E-01 1.3126E-01 1.7082E-04
20 -5.0946E-02 2.9488E-02 8.0434E-02 -1.6087E-01 1.3138E-01 1.3021E-04
21 -5.0972E-02 2.9505E-02 8.0476E-02 -1.6095E-01 1.3145E-01 1.5555E-04
22 -5.0985E-02 2.9454E-02 8.0439E-02 -1.6088E-01 1.3142E-01 6.3851E-05
23 -5.0989E-02 2.9467E-02 8.0456E-02 -1.6091E-01 1.3144E-01 8.1485E-05
24 -5.0996E-02 2.9492E-02 8.0488E-02 -1.6098E-01 1.3148E-01 5.7777E-05
25 -5.0996E-02 2.9476E-02 8.0472E-02 -1.6094E-01 1.3147E-01 2.1683E-05
26 -5.0997E-02 2.9446E-02 8.0443E-02 -1.6089E-01 1.3144E-01 3.9801E-05
27 -5.0999E-02 2.9473E-02 8.0472E-02 -1.6094E-01 1.3147E-01 1.5590E-05
28 -5.0999E-02 2.9481E-02 8.0480E-02 -1.6096E-01 1.3148E-01 1.5841E-05
29 -5.0999E-02 2.9483E-02 8.0482E-02 -1.6096E-01 1.3148E-01 1.9959E-05
30 -5.0999E-02 2.9477E-02 8.0476E-02 -1.6095E-01 1.3148E-01 6.4968E-06
--------------------------------------------------------------------------------------
Converged: ||grad||=6.4968E-06 < vpq_tolgrs=1.0000E-05
E_pol (eV): -1.38776506E+00
eps (eV): 3.57762872E+00
--------------------------------------------------------------------------------------
Saving results to: teph4vpq_5o_DS3_VPQ.nc
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ddb_ngqpt 3 3 3
ecut 3.00000000E+01 Hartree
eph_frohl_ntheta 32
eph_task 13
etotal1 0.0000000000E+00
etotal2 0.0000000000E+00
etotal3 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
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
ixc 11
jdtset 1 2 3
kptrlatt1 3 0 0 0 3 0 0 0 3
kptrlatt2 4 0 0 0 4 0 0 0 4
kptrlatt3 5 0 0 0 5 0 0 0 5
kptrlen1 1.62811336E+01
kptrlen2 2.17081782E+01
kptrlen3 2.71352227E+01
P mkmem1 4
P mkmem2 8
P mkmem3 10
natom 2
nband1 6
nband2 6
nband3 6
ndtset 3
ngfft 30 30 30
nkpt1 4
nkpt2 8
nkpt3 10
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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
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
strten3 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
typat 1 2
vpq_tolgrs 1.0000000000E-05
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
- 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
-
- Proc. 0 individual time (sec): cpu= 50.2 wall= 50.2
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 10 COMMENTs to log file.
+Overall time at end (sec) : cpu= 50.2 wall= 50.2
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