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abinit/tests/tutorespfn/Refs/teph4zpr_7.abo

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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h04 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_teph4zpr_1-teph4zpr_2-teph4zpr_3-teph4zpr_4-teph4zpr_5-teph4zpr_6-teph4zpr_7-teph4zpr_8/teph4zpr_7.abi
- output file -> teph4zpr_7.abo
- root for input files -> teph4zpr_7i
- root for output files -> teph4zpr_7o
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 = 18 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 = 8
mpw = 1304 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 6.530 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.186 Mbytes ; DEN or POT disk file : 0.046 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 = 18 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 = 29
mpw = 1304 nfft = 5832 nkpt = 29
================================================================================
P This job should need less than 15.264 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 11.543 Mbytes ; DEN or POT disk file : 0.046 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 = 18 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 = 5832 nkpt = 72
================================================================================
P This job should need less than 33.149 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 28.654 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.59994000E+01 2.43050000E+01
bdgw 8 9
boxcutmin 1.10000000E+00
ddb_ngqpt 4 4 4
ecut 3.50000000E+01 Hartree
eph_intmeth 1
eph_ngqpt_fine1 4 4 4
eph_ngqpt_fine2 8 8 8
eph_ngqpt_fine3 12 12 12
eph_stern 1
eph_task 4
- fftalg 512
istwfk1 2 0 3 0 0 0 7 0
istwfk2 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
7 0 0 0 0 0 0 0 0
istwfk3 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 3
kpt1 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
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt3 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.
kptrlatt1 4 0 0 0 4 0 0 0 4
kptrlatt2 8 0 0 0 8 0 0 0 8
kptrlatt3 12 0 0 0 12 0 0 0 12
kptrlen1 2.27305763E+01
kptrlen2 4.54611525E+01
kptrlen3 6.81917288E+01
mixprec 1
P mkmem1 8
P mkmem2 29
P mkmem3 72
natom 2
nband1 20
nband2 20
nband3 20
ndtset 3
ngfft 18 18 18
nkpt1 8
nkpt2 29
nkpt3 72
nkptgw 1
nline 100
nsym 48
ntypat 2
occ1 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
occ2 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
occ3 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
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-16
tmesh 0.00000000E+00 1.00000000E+02 4.00000000E+00
typat 2 1
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
0.04688 0.02344 0.00586 0.04688 0.09375 0.04688
0.04688 0.09375 0.04688 0.02344 0.01172
wtk3 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
zcut 3.67493254E-04 Hartree
znucl 8.00000 12.00000
================================================================================
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: 8, 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: 4, }
...
mkfilename: getwfk from: teph4zpr_3o_DS1_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_DS1_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 /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/O.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/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 /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Mg-sp-gw.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/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)
--------------------------------------------------------------------------------
=== Gaps, band edges and relative position wrt Fermi level ===
Direct band gap semiconductor
Fundamental gap: 4.479 (eV)
VBM: 4.490 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 8.969 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 4.479 (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)
0.0 0.000 7.721 3.231 1.248
100.0 0.009 7.656 3.167 1.312
200.0 0.017 7.592 3.102 1.377
300.0 0.026 7.527 3.037 1.442
Number of bands in e-ph self-energy sum: 20
From bsum_start: 1 to bsum_stop: 20
Treating high-energy bands with Sternheimer and static self-energy.
Tolwfr: 1.000000E-16, nline: 100
Symsigma: 1 Timrev: 1
Imaginary shift in the denominator (zcut): 0.010 [eV]
Method for q-space integration: Standard quadrature
Both Real and 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: 4 From: 0.000000E+00 to 3.000000E+02 [K]
Ab-initio q-mesh from DDB file: [4, 4, 4]
Q-mesh used for self-energy integration [ngqpt]: [4, 4, 4]
Number of q-points in the IBZ: 8
asr: 1 chneut: 1
dipdip: 1 symdynmat: 1
Number of k-points for self-energy corrections: 1
List of k-points for self-energy corrections:
1 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 6 9
=== MPI parallelism ===
P Allocating and summing bands from my_bsum_start: 1 up to my_bsum_stop: 20
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: 8 of 8
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: 1 of 1
Reading GS KS potential for Sternheimer from: MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_POT.nc
DVDB file contains all q-points in the IBZ --> Reading DFPT potentials from file.
================================================================================
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: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 0.0 [K], mu_e: 7.721
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.570 0.080 0.097 -0.002 0.823 -3.999 4.096 0.000 0.000
7 4.490 4.570 0.080 0.097 -0.002 0.823 -3.999 4.096 0.000 0.000
8 4.490 4.570 0.080 0.097 -0.002 0.823 -3.999 4.096 0.000 0.000
9 8.969 8.888 -0.081 -0.083 -0.000 0.981 -0.055 -0.028 4.479 4.318
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.318 (OTMS: 4.299)
QP_gap - KS_gap: -0.161 (OTMS: -0.180)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 100.0 [K], mu_e: 7.656
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.570 0.080 0.097 -0.002 0.822 -4.089 4.187 0.000 0.000
7 4.490 4.570 0.080 0.097 -0.002 0.822 -4.089 4.187 0.000 0.000
8 4.490 4.570 0.080 0.097 -0.002 0.822 -4.089 4.187 0.000 0.000
9 8.969 8.887 -0.082 -0.083 -0.000 0.981 -0.051 -0.033 4.479 4.317
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.317 (OTMS: 4.298)
QP_gap - KS_gap: -0.162 (OTMS: -0.181)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 200.0 [K], mu_e: 7.592
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.572 0.082 0.102 -0.002 0.809 -4.736 4.837 0.000 0.000
7 4.490 4.572 0.082 0.102 -0.002 0.809 -4.736 4.837 0.000 0.000
8 4.490 4.572 0.082 0.102 -0.002 0.809 -4.736 4.837 0.000 0.000
9 8.969 8.879 -0.090 -0.092 -0.000 0.979 -0.036 -0.055 4.479 4.307
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.307 (OTMS: 4.286)
QP_gap - KS_gap: -0.172 (OTMS: -0.193)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 300.0 [K], mu_e: 7.527
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.579 0.089 0.114 -0.003 0.783 -5.813 5.927 0.000 0.000
7 4.490 4.579 0.089 0.114 -0.003 0.783 -5.813 5.927 0.000 0.000
8 4.490 4.579 0.089 0.114 -0.003 0.783 -5.813 5.927 0.000 0.000
9 8.969 8.864 -0.105 -0.108 -0.000 0.974 -0.024 -0.083 4.479 4.285
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.285 (OTMS: 4.258)
QP_gap - KS_gap: -0.194 (OTMS: -0.221)
============================================================================================
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 29, 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: 4, }
...
mkfilename: getwfk from: teph4zpr_3o_DS2_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_DS2_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
--------------------------------------------------------------------------------
=== Gaps, band edges and relative position wrt Fermi level ===
Direct band gap semiconductor
Fundamental gap: 4.479 (eV)
VBM: 4.490 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 8.969 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 4.479 (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)
0.0 0.000 5.900 1.410 3.069
100.0 0.009 5.948 1.459 3.020
200.0 0.017 5.997 1.507 2.972
300.0 0.026 6.045 1.556 2.923
Number of bands in e-ph self-energy sum: 20
From bsum_start: 1 to bsum_stop: 20
Treating high-energy bands with Sternheimer and static self-energy.
Tolwfr: 1.000000E-16, nline: 100
Symsigma: 1 Timrev: 1
Imaginary shift in the denominator (zcut): 0.010 [eV]
Method for q-space integration: Standard quadrature
Both Real and 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: 4 From: 0.000000E+00 to 3.000000E+02 [K]
Ab-initio q-mesh from DDB file: [4, 4, 4]
Q-mesh used for self-energy integration [ngqpt]: [8, 8, 8]
Number of q-points in the IBZ: 29
asr: 1 chneut: 1
dipdip: 1 symdynmat: 1
Number of k-points for self-energy corrections: 1
List of k-points for self-energy corrections:
1 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 6 9
=== MPI parallelism ===
P Allocating and summing bands from my_bsum_start: 1 up to my_bsum_stop: 20
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: 29 of 29
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: 1 of 1
Reading GS KS potential for Sternheimer from: MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_POT.nc
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: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 0.0 [K], mu_e: 5.900
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.594 0.104 0.159 -0.005 0.654 -4.024 4.183 0.000 0.000
7 4.490 4.594 0.104 0.159 -0.005 0.654 -4.024 4.183 0.000 0.000
8 4.490 4.594 0.104 0.159 -0.005 0.654 -4.024 4.183 0.000 0.000
9 8.969 8.872 -0.097 -0.100 -0.000 0.965 -0.071 -0.029 4.479 4.278
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.278 (OTMS: 4.220)
QP_gap - KS_gap: -0.201 (OTMS: -0.259)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 100.0 [K], mu_e: 5.948
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.594 0.104 0.160 -0.005 0.651 -4.177 4.337 0.000 0.000
7 4.490 4.594 0.104 0.160 -0.005 0.651 -4.177 4.337 0.000 0.000
8 4.490 4.594 0.104 0.160 -0.005 0.651 -4.177 4.337 0.000 0.000
9 8.969 8.871 -0.098 -0.101 -0.000 0.964 -0.066 -0.035 4.479 4.277
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.277 (OTMS: 4.218)
QP_gap - KS_gap: -0.202 (OTMS: -0.261)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 200.0 [K], mu_e: 5.997
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.593 0.103 0.170 -0.008 0.607 -4.941 5.110 0.000 0.000
7 4.490 4.593 0.103 0.170 -0.008 0.607 -4.941 5.110 0.000 0.000
8 4.490 4.593 0.103 0.170 -0.008 0.607 -4.941 5.110 0.000 0.000
9 8.969 8.863 -0.106 -0.110 -0.000 0.961 -0.050 -0.060 4.479 4.270
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.270 (OTMS: 4.199)
QP_gap - KS_gap: -0.209 (OTMS: -0.280)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 300.0 [K], mu_e: 6.045
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.588 0.099 0.200 -0.020 0.492 -6.128 6.329 0.000 0.000
7 4.490 4.588 0.099 0.200 -0.020 0.492 -6.128 6.329 0.000 0.000
8 4.490 4.588 0.099 0.200 -0.020 0.492 -6.128 6.329 0.000 0.000
9 8.969 8.846 -0.122 -0.128 -0.000 0.955 -0.038 -0.090 4.479 4.258
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.258 (OTMS: 4.151)
QP_gap - KS_gap: -0.221 (OTMS: -0.328)
============================================================================================
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
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: 4, }
...
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
--------------------------------------------------------------------------------
=== Gaps, band edges and relative position wrt Fermi level ===
Direct band gap semiconductor
Fundamental gap: 4.479 (eV)
VBM: 4.490 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 8.969 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 4.479 (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)
0.0 0.000 5.900 1.410 3.069
100.0 0.009 5.948 1.459 3.020
200.0 0.017 5.997 1.507 2.972
300.0 0.026 6.045 1.556 2.923
Number of bands in e-ph self-energy sum: 20
From bsum_start: 1 to bsum_stop: 20
Treating high-energy bands with Sternheimer and static self-energy.
Tolwfr: 1.000000E-16, nline: 100
Symsigma: 1 Timrev: 1
Imaginary shift in the denominator (zcut): 0.010 [eV]
Method for q-space integration: Standard quadrature
Both Real and 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: 4 From: 0.000000E+00 to 3.000000E+02 [K]
Ab-initio q-mesh from DDB file: [4, 4, 4]
Q-mesh used for self-energy integration [ngqpt]: [12, 12, 12]
Number of q-points in the IBZ: 72
asr: 1 chneut: 1
dipdip: 1 symdynmat: 1
Number of k-points for self-energy corrections: 1
List of k-points for self-energy corrections:
1 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 6 9
=== MPI parallelism ===
P Allocating and summing bands from my_bsum_start: 1 up to my_bsum_stop: 20
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: 72 of 72
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: 1 of 1
Reading GS KS potential for Sternheimer from: MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_POT.nc
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: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 0.0 [K], mu_e: 5.900
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.598 0.108 0.194 -0.008 0.557 -4.007 4.201 0.000 0.000
7 4.490 4.598 0.108 0.194 -0.008 0.557 -4.007 4.201 0.000 0.000
8 4.490 4.598 0.108 0.194 -0.008 0.557 -4.007 4.201 0.000 0.000
9 8.969 8.862 -0.107 -0.114 -0.001 0.939 -0.084 -0.030 4.479 4.264
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.264 (OTMS: 4.171)
QP_gap - KS_gap: -0.215 (OTMS: -0.308)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 100.0 [K], mu_e: 5.948
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.598 0.108 0.195 -0.008 0.552 -4.192 4.387 0.000 0.000
7 4.490 4.598 0.108 0.195 -0.008 0.552 -4.192 4.387 0.000 0.000
8 4.490 4.598 0.108 0.195 -0.008 0.552 -4.192 4.387 0.000 0.000
9 8.969 8.861 -0.108 -0.115 -0.001 0.938 -0.079 -0.036 4.479 4.263
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.263 (OTMS: 4.169)
QP_gap - KS_gap: -0.216 (OTMS: -0.310)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 200.0 [K], mu_e: 5.997
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.597 0.107 0.202 -0.010 0.530 -5.007 5.208 0.000 0.000
7 4.490 4.597 0.107 0.202 -0.010 0.530 -5.007 5.208 0.000 0.000
8 4.490 4.597 0.107 0.202 -0.010 0.530 -5.007 5.208 0.000 0.000
9 8.969 8.853 -0.116 -0.124 -0.001 0.934 -0.063 -0.062 4.479 4.256
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.256 (OTMS: 4.153)
QP_gap - KS_gap: -0.223 (OTMS: -0.326)
============================================================================================
K-point: [ 0.0000E+00, 0.0000E+00, 0.0000E+00], T: 300.0 [K], mu_e: 6.045
B eKS eQP eQP-eKS SE1(eKS) SE2(eKS) Z(eKS) FAN(eKS) DW DeKS DeQP
6 4.490 4.594 0.104 0.218 -0.019 0.479 -6.257 6.475 0.000 0.000
7 4.490 4.594 0.104 0.218 -0.019 0.479 -6.257 6.475 0.000 0.000
8 4.490 4.594 0.104 0.218 -0.019 0.479 -6.257 6.475 0.000 0.000
9 8.969 8.836 -0.133 -0.143 -0.001 0.925 -0.051 -0.092 4.479 4.242
KS gap: 4.479 (assuming bval:8 ==> bcond:9)
QP gap: 4.242 (OTMS: 4.118)
QP_gap - KS_gap: -0.237 (OTMS: -0.361)
============================================================================================
== 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
bdgw 8 9
boxcutmin 1.10000000E+00
ddb_ngqpt 4 4 4
ecut 3.50000000E+01 Hartree
eph_intmeth 1
eph_ngqpt_fine1 4 4 4
eph_ngqpt_fine2 8 8 8
eph_ngqpt_fine3 12 12 12
eph_stern 1
eph_task 4
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 4 0 0 0 4 0 0 0 4
kptrlatt2 8 0 0 0 8 0 0 0 8
kptrlatt3 12 0 0 0 12 0 0 0 12
kptrlen1 2.27305763E+01
kptrlen2 4.54611525E+01
kptrlen3 6.81917288E+01
mixprec 1
P mkmem1 8
P mkmem2 29
P mkmem3 72
natom 2
nband1 20
nband2 20
nband3 20
ndtset 3
ngfft 18 18 18
nkpt1 8
nkpt2 29
nkpt3 72
nkptgw 1
nline 100
nsym 48
ntypat 2
occ1 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
occ2 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
occ3 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
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
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
tolwfr 1.00000000E-16
tmesh 0.00000000E+00 1.00000000E+02 4.00000000E+00
typat 2 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
zcut 3.67493254E-04 Hartree
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
-
- Proc. 0 individual time (sec): cpu= 17.8 wall= 18.7
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 17.8 wall= 18.7
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