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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 19h14 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t85-t86-t87-t88-t89/t88.abi
- output file -> t88.abo
- root for input files -> t88i
- root for output files -> t88o
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 = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 29
mpw = 78 nfft = 1728 nkpt = 29
================================================================================
P This job should need less than 2.225 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.175 Mbytes ; DEN or POT disk file : 0.015 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 = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 29
mpw = 78 nfft = 1728 nkpt = 29
================================================================================
P This job should need less than 2.225 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.175 Mbytes ; DEN or POT disk file : 0.015 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 = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 29
mpw = 78 nfft = 1728 nkpt = 29
================================================================================
P This job should need less than 2.225 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.175 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 29
mpw = 78 nfft = 1728 nkpt = 29
================================================================================
P This job should need less than 2.225 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.175 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 29
mpw = 78 nfft = 1728 nkpt = 29
================================================================================
P This job should need less than 2.225 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.175 Mbytes ; DEN or POT disk file : 0.015 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 7.5000000000E+00 7.5000000000E+00 7.5000000000E+00 Bohr
amu 2.69815390E+01
asr 2
chneut 0
ddb_ngqpt 4 4 4
ecut 6.00000000E+00 Hartree
eph_fsewin 2.93994603E-02 Hartree
eph_fsmear1 1.00000000E-02 Hartree
eph_fsmear2 7.34986508E-03 Hartree
eph_fsmear3 1.00000000E-02 Hartree
eph_fsmear4 1.00000000E-02 Hartree
eph_fsmear5 -3.67493254E-02 Hartree
eph_intmeth1 2
eph_intmeth2 1
eph_intmeth3 2
eph_intmeth4 2
eph_intmeth5 1
eph_mustar 1.20000000E-01
eph_ngqpt_fine1 0 0 0
eph_ngqpt_fine2 0 0 0
eph_ngqpt_fine3 8 8 8
eph_ngqpt_fine4 8 8 8
eph_ngqpt_fine5 0 0 0
eph_task1 1
eph_task2 1
eph_task3 5
eph_task4 1
eph_task5 1
eph_transport 1
- fftalg 512
getddb 20
getdvdb1 0
getdvdb2 0
getdvdb3 0
getdvdb4 -1
getdvdb5 0
getwfk 20
istwfk 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
ixc 11
jdtset 1 2 3 4 5
kpt 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
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen 4.24264069E+01
P mkmem 29
natom 1
nband 5
ndtset 5
ngfft 12 12 12
nkpt 29
nsym 48
ntypat 1
occ 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
occopt 7
optdriver 7
ph_intmeth1 2
ph_intmeth2 1
ph_intmeth3 2
ph_intmeth4 2
ph_intmeth5 2
ph_ngqpt 16 16 16
ph_nqpath 3
ph_smear 3.67493254E-05 Hartree
prtbltztrp1 1
prtbltztrp2 0
prtbltztrp3 0
prtbltztrp4 0
prtbltztrp5 0
prtebands1 1
prtebands2 2
prtebands3 1
prtebands4 1
prtebands5 1
prtfsurf1 1
prtfsurf2 0
prtfsurf3 0
prtfsurf4 0
prtfsurf5 0
prtnest1 1
prtnest2 0
prtnest3 0
prtnest4 0
prtnest5 0
prtphbands1 1
prtphbands2 2
prtphbands3 1
prtphbands4 1
prtphbands5 1
prtphsurf1 1
prtphsurf2 0
prtphsurf3 0
prtphsurf4 0
prtphsurf5 0
prtvol 1
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
tolwfr 1.00000000E-14
tsmear 4.00000000E-02 Hartree
typat 1
wtk 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
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 29, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 7, eph_task: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 20.
mkfilename : getddb/=0, take file _DDB from output of DATASET 20.
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: t88o_DS20_WFK
- Reading DDB from file: t88o_DS20_DDB
- Reading DVDB from file: t88o_DS20_DVDB
- Writing Fermi surface to file: t88o_DS1_BXSF
- Writing nesting factor to file: t88o_DS1_NEST
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Al
DDB file with 8 blocks has been read.
- Cannot find dielectric tensor and Born effective charges in DDB file: t88o_DS20_DDB
Values initialized with zeros.
- Cannot find quadrupole tensor in DDB file: t88o_DS20_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 64
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
33) 0.00000000E+00 0.00000000E+00 5.00000000E-01
34) 2.50000000E-01 0.00000000E+00 5.00000000E-01
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01
36) -2.50000000E-01 0.00000000E+00 5.00000000E-01
37) 0.00000000E+00 2.50000000E-01 5.00000000E-01
38) 2.50000000E-01 2.50000000E-01 5.00000000E-01
39) 5.00000000E-01 2.50000000E-01 5.00000000E-01
40) -2.50000000E-01 2.50000000E-01 5.00000000E-01
41) 0.00000000E+00 5.00000000E-01 5.00000000E-01
42) 2.50000000E-01 5.00000000E-01 5.00000000E-01
43) 5.00000000E-01 5.00000000E-01 5.00000000E-01
44) -2.50000000E-01 5.00000000E-01 5.00000000E-01
45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01
46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01
48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01
49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
The interatomic forces have been obtained
Average speed of sound partial sums: 0.1020483061E-02 (at units)
- = 2.2325 [km/s]
Debye frequency from partial sums: 0.8418761318E-03 (Ha)
- = 0.5539278847E+01 (THz)
-Debye temperature from partial sums: 0.2658431408E+03 (K)
Average speed of sound partial sums: 0.1020483061E-02 (at units)
- = 2.2325 [km/s]
Debye frequency from partial sums: 0.8418761318E-03 (Ha)
- = 0.5539278847E+01 (THz)
-Debye temperature from partial sums: 0.2658431408E+03 (K)
- Writing phonon DOS to file: t88o_DS1_PHDOS
- Writing phonon DOS to netcdf file: t88o_DS1_PHDOS.nc
Will write phonon FREQS in BoltzTrap format to file t88o_DS1_BTRAP
- Writing phonon frequencies in Xcrysden format to file: t88o_DS1_PH.bxsf
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- Al ONCVPSP r_core= 1.77 1.77 1.71
- 13.00000 3.00000 150709 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.65000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 5.28546056
--- l ekb(1:nproj) -->
0 5.190663 0.741808
1 7.659439 0.819933
2 -21.179474 -1.097800
pspatm: atomic psp has been read and splines computed
1.58563817E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
Linear tetrahedron method.
Mesh step: 10.0 (meV) with npts: 3100
From emin: -4.8 to emax: 26.2 (eV)
Number of k-points in the IBZ: 29
Fermi level: 7.16066825E+00 (eV)
Total electron DOS at Fermi level in states/eV: 3.22193685E-01
Total number of electrons at eF: 3.0
- Writing electron DOS to file: t88o_DS1_EDOS
==== Fermi surface info ====
FS integration done with tetrahedron method
Total number of k-points in the full mesh: 512
For spin: 1
Number of BZ k-points close to the Fermi surface: 138 [ 27.0 %]
Maximum number of bands crossing the Fermi level: 2
min band: 2
Max band: 3
q-point = 0.000000E+00 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 0.000000E+00 0.000000E+00 0.000000E+00
2 0.000000E+00 0.000000E+00 0.000000E+00
3 0.000000E+00 0.000000E+00 0.000000E+00
q-point = 2.500000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 2.602749E-04 1.448787E-07 7.764656E-02
2 2.602749E-04 1.448787E-07 7.764656E-02
3 9.809668E-04 2.208191E-06 8.331255E-02
q-point = 5.000000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.272260E-04 -1.739922E-09 -3.460963E-04
2 4.272260E-04 -1.739922E-09 -3.460963E-04
3 1.431326E-03 -3.113814E-08 -5.518204E-04
q-point = 2.500000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 3.759487E-04 1.113856E-10 2.861241E-05
2 3.759487E-04 1.113856E-10 2.861241E-05
3 9.031819E-04 5.227309E-06 2.326538E-01
q-point = 5.000000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.474897E-04 1.369095E-07 2.482276E-02
2 9.250340E-04 4.978770E-07 2.112463E-02
3 1.227511E-03 2.047836E-06 4.934317E-02
q-point = -2.500000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 5.408550E-04 2.155191E-07 2.674893E-02
2 9.955170E-04 1.536667E-06 5.629437E-02
3 1.411204E-03 1.375155E-05 2.507003E-01
q-point = 5.000000E-01 5.000000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 6.183407E-04 4.179885E-07 3.969092E-02
2 6.183407E-04 4.179885E-07 3.969092E-02
3 1.278977E-03 2.104868E-06 4.671773E-02
q-point = -2.500000E-01 5.000000E-01 2.500000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.643037E-04 2.758338E-07 1.076967E-02
2 1.101344E-03 9.032923E-07 2.703738E-02
3 1.101344E-03 9.032923E-07 2.703738E-02
lambda= 0.1619
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 29, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 7, eph_task: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 20.
mkfilename : getddb/=0, take file _DDB from output of DATASET 20.
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: t88o_DS20_WFK
- Reading DDB from file: t88o_DS20_DDB
- Reading DVDB from file: t88o_DS20_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Al
DDB file with 8 blocks has been read.
- Cannot find dielectric tensor and Born effective charges in DDB file: t88o_DS20_DDB
Values initialized with zeros.
- Cannot find quadrupole tensor in DDB file: t88o_DS20_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 64
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
33) 0.00000000E+00 0.00000000E+00 5.00000000E-01
34) 2.50000000E-01 0.00000000E+00 5.00000000E-01
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01
36) -2.50000000E-01 0.00000000E+00 5.00000000E-01
37) 0.00000000E+00 2.50000000E-01 5.00000000E-01
38) 2.50000000E-01 2.50000000E-01 5.00000000E-01
39) 5.00000000E-01 2.50000000E-01 5.00000000E-01
40) -2.50000000E-01 2.50000000E-01 5.00000000E-01
41) 0.00000000E+00 5.00000000E-01 5.00000000E-01
42) 2.50000000E-01 5.00000000E-01 5.00000000E-01
43) 5.00000000E-01 5.00000000E-01 5.00000000E-01
44) -2.50000000E-01 5.00000000E-01 5.00000000E-01
45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01
46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01
48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01
49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
The interatomic forces have been obtained
Average speed of sound partial sums: 0.1020483061E-02 (at units)
- = 2.2325 [km/s]
Debye frequency from partial sums: 0.8418761318E-03 (Ha)
- = 0.5539278847E+01 (THz)
-Debye temperature from partial sums: 0.2658431408E+03 (K)
Average speed of sound partial sums: 0.1020483061E-02 (at units)
- = 2.2325 [km/s]
Debye frequency from partial sums: 0.8418761318E-03 (Ha)
- = 0.5539278847E+01 (THz)
-Debye temperature from partial sums: 0.2658431408E+03 (K)
- Writing phonon DOS to file: t88o_DS2_PHDOS
- Writing phonon DOS to netcdf file: t88o_DS2_PHDOS.nc
--------------------------------------------------------------------------------
Linear tetrahedron method.
Mesh step: 10.0 (meV) with npts: 3100
From emin: -4.8 to emax: 26.2 (eV)
Number of k-points in the IBZ: 29
Fermi level: 7.16066825E+00 (eV)
Total electron DOS at Fermi level in states/eV: 3.22193685E-01
Total number of electrons at eF: 3.0
- Writing electron DOS to file: t88o_DS2_EDOS
==== Fermi surface info ====
FS integration done with gaussian method and broadening: 0.2 (meV)
Total number of k-points in the full mesh: 512
For spin: 1
Number of BZ k-points close to the Fermi surface: 138 [ 27.0 %]
Maximum number of bands crossing the Fermi level: 2
min band: 2
Max band: 3
q-point = 0.000000E+00 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 0.000000E+00 0.000000E+00 0.000000E+00
2 0.000000E+00 0.000000E+00 0.000000E+00
3 0.000000E+00 0.000000E+00 0.000000E+00
q-point = 2.500000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 2.602749E-04 4.616238E-07 2.474036E-01
2 2.602749E-04 4.616238E-07 2.474036E-01
3 9.809668E-04 8.462158E-06 3.192677E-01
q-point = 5.000000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.272260E-04 2.147038E-07 4.270778E-02
2 4.272260E-04 2.147038E-07 4.270778E-02
3 1.431326E-03 4.079272E-06 7.229158E-02
q-point = 2.500000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 3.759487E-04 1.335968E-10 3.431795E-05
2 3.759487E-04 1.335968E-10 3.431795E-05
3 9.031819E-04 5.222996E-06 2.324619E-01
q-point = 5.000000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.474897E-04 1.891301E-06 3.429076E-01
2 9.250340E-04 6.216409E-06 2.637586E-01
3 1.227511E-03 1.246655E-05 3.003848E-01
q-point = -2.500000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 5.408550E-04 1.418664E-06 1.760761E-01
2 9.955170E-04 3.399361E-06 1.245324E-01
3 1.411204E-03 3.767262E-05 6.867979E-01
q-point = 5.000000E-01 5.000000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 6.183407E-04 7.282220E-06 6.914974E-01
2 6.183407E-04 7.282220E-06 6.914974E-01
3 1.278977E-03 8.425234E-06 1.869989E-01
q-point = -2.500000E-01 5.000000E-01 2.500000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.643037E-04 6.973742E-07 2.722831E-02
2 1.101344E-03 1.417774E-06 4.243687E-02
3 1.101344E-03 1.417774E-06 4.243687E-02
lambda= 0.7428
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 29, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 7, eph_task: 5, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 20.
mkfilename : getddb/=0, take file _DDB from output of DATASET 20.
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 DDB from file: t88o_DS20_DDB
- Reading DVDB from file: t88o_DS20_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Al
DDB file with 8 blocks has been read.
- Cannot find dielectric tensor and Born effective charges in DDB file: t88o_DS20_DDB
Values initialized with zeros.
- Cannot find quadrupole tensor in DDB file: t88o_DS20_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 64
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
33) 0.00000000E+00 0.00000000E+00 5.00000000E-01
34) 2.50000000E-01 0.00000000E+00 5.00000000E-01
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01
36) -2.50000000E-01 0.00000000E+00 5.00000000E-01
37) 0.00000000E+00 2.50000000E-01 5.00000000E-01
38) 2.50000000E-01 2.50000000E-01 5.00000000E-01
39) 5.00000000E-01 2.50000000E-01 5.00000000E-01
40) -2.50000000E-01 2.50000000E-01 5.00000000E-01
41) 0.00000000E+00 5.00000000E-01 5.00000000E-01
42) 2.50000000E-01 5.00000000E-01 5.00000000E-01
43) 5.00000000E-01 5.00000000E-01 5.00000000E-01
44) -2.50000000E-01 5.00000000E-01 5.00000000E-01
45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01
46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01
48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01
49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
The interatomic forces have been obtained
Average speed of sound partial sums: 0.1020483061E-02 (at units)
- = 2.2325 [km/s]
Debye frequency from partial sums: 0.8418761318E-03 (Ha)
- = 0.5539278847E+01 (THz)
-Debye temperature from partial sums: 0.2658431408E+03 (K)
Average speed of sound partial sums: 0.1020483061E-02 (at units)
- = 2.2325 [km/s]
Debye frequency from partial sums: 0.8418761318E-03 (Ha)
- = 0.5539278847E+01 (THz)
-Debye temperature from partial sums: 0.2658431408E+03 (K)
- Writing phonon DOS to file: t88o_DS3_PHDOS
- Writing phonon DOS to netcdf file: t88o_DS3_PHDOS.nc
--------------------------------------------------------------------------------
Interpolation of the electron-phonon coupling potential
From coarse q-mesh: [4, 4, 4] to: [8, 8, 8]
Number of q-points found in input DVDB: 8
Number of q-points requiring Fourier interpolation 21
Interpolation of the electron-phonon coupling potential completed
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 29, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 7, eph_task: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 20.
mkfilename : getddb/=0, take file _DDB from output of DATASET 20.
mkfilename : getdvdb/=0, take file _DVDB from output of DATASET 3.
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: t88o_DS20_WFK
- Reading DDB from file: t88o_DS20_DDB
- Reading DVDB from file: t88o_DS3_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Al
DDB file with 8 blocks has been read.
- Cannot find dielectric tensor and Born effective charges in DDB file: t88o_DS20_DDB
Values initialized with zeros.
- Cannot find quadrupole tensor in DDB file: t88o_DS20_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 64
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
33) 0.00000000E+00 0.00000000E+00 5.00000000E-01
34) 2.50000000E-01 0.00000000E+00 5.00000000E-01
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01
36) -2.50000000E-01 0.00000000E+00 5.00000000E-01
37) 0.00000000E+00 2.50000000E-01 5.00000000E-01
38) 2.50000000E-01 2.50000000E-01 5.00000000E-01
39) 5.00000000E-01 2.50000000E-01 5.00000000E-01
40) -2.50000000E-01 2.50000000E-01 5.00000000E-01
41) 0.00000000E+00 5.00000000E-01 5.00000000E-01
42) 2.50000000E-01 5.00000000E-01 5.00000000E-01
43) 5.00000000E-01 5.00000000E-01 5.00000000E-01
44) -2.50000000E-01 5.00000000E-01 5.00000000E-01
45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01
46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01
48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01
49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
The interatomic forces have been obtained
Average speed of sound partial sums: 0.1020483061E-02 (at units)
- = 2.2325 [km/s]
Debye frequency from partial sums: 0.8418761318E-03 (Ha)
- = 0.5539278847E+01 (THz)
-Debye temperature from partial sums: 0.2658431408E+03 (K)
Average speed of sound partial sums: 0.1020483061E-02 (at units)
- = 2.2325 [km/s]
Debye frequency from partial sums: 0.8418761318E-03 (Ha)
- = 0.5539278847E+01 (THz)
-Debye temperature from partial sums: 0.2658431408E+03 (K)
- Writing phonon DOS to file: t88o_DS4_PHDOS
- Writing phonon DOS to netcdf file: t88o_DS4_PHDOS.nc
--------------------------------------------------------------------------------
Linear tetrahedron method.
Mesh step: 10.0 (meV) with npts: 3100
From emin: -4.8 to emax: 26.2 (eV)
Number of k-points in the IBZ: 29
Fermi level: 7.16066825E+00 (eV)
Total electron DOS at Fermi level in states/eV: 3.22193685E-01
Total number of electrons at eF: 3.0
- Writing electron DOS to file: t88o_DS4_EDOS
==== Fermi surface info ====
FS integration done with tetrahedron method
Total number of k-points in the full mesh: 512
For spin: 1
Number of BZ k-points close to the Fermi surface: 138 [ 27.0 %]
Maximum number of bands crossing the Fermi level: 2
min band: 2
Max band: 3
q-point = 0.000000E+00 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 0.000000E+00 0.000000E+00 0.000000E+00
2 0.000000E+00 0.000000E+00 0.000000E+00
3 0.000000E+00 0.000000E+00 0.000000E+00
q-point = 1.250000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 -1.493563E-04 1.404201E-07 2.285411E-01
2 -1.493563E-04 1.404201E-07 2.285411E-01
3 4.813736E-04 1.777196E-07 2.784539E-02
q-point = 2.500000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 2.602749E-04 1.448787E-07 7.764656E-02
2 2.602749E-04 1.448787E-07 7.764656E-02
3 9.809668E-04 2.208191E-06 8.331255E-02
q-point = 3.750000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.258067E-04 5.800967E-08 1.161603E-02
2 4.258067E-04 5.800967E-08 1.161603E-02
3 1.324735E-03 3.754196E-07 7.766785E-03
q-point = 5.000000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.272260E-04 -1.739922E-09 -3.460963E-04
2 4.272260E-04 -1.739922E-09 -3.460963E-04
3 1.431326E-03 -3.113814E-08 -5.518204E-04
q-point = 1.250000E-01 1.250000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 8.794812E-05 4.666138E-07 2.190216E+00
2 8.794812E-05 4.666138E-07 2.190216E+00
3 4.972476E-04 6.806817E-06 9.994962E-01
q-point = 2.500000E-01 1.250000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 3.239895E-04 4.649883E-07 1.608284E-01
2 3.349529E-04 3.965268E-07 1.283180E-01
3 8.647618E-04 2.300081E-06 1.116690E-01
q-point = 3.750000E-01 1.250000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.931601E-04 6.367083E-08 9.504892E-03
2 5.609364E-04 4.248421E-07 4.902107E-02
3 1.216190E-03 3.913729E-06 9.606620E-02
q-point = 5.000000E-01 1.250000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.560376E-04 5.218148E-07 9.109565E-02
2 6.748185E-04 3.555545E-07 2.834750E-02
3 1.392152E-03 2.647304E-06 4.959217E-02
q-point = -3.750000E-01 1.250000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.402161E-04 3.180377E-08 5.958393E-03
2 7.491555E-04 2.938725E-07 1.901067E-02
3 1.399351E-03 3.150417E-06 5.841133E-02
q-point = -2.500000E-01 1.250000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 3.808384E-04 8.900010E-08 2.227878E-02
2 6.730722E-04 4.739203E-07 3.798083E-02
3 1.190835E-03 1.997607E-06 5.114339E-02
q-point = -1.250000E-01 1.250000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 -4.286839E-05 1.657884E-07 3.275383E+00
2 3.660096E-04 1.659794E-07 4.498332E-02
3 7.903401E-04 1.449711E-05 8.426280E-01
q-point = 2.500000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 3.759487E-04 1.113856E-10 2.861241E-05
2 3.759487E-04 1.113856E-10 2.861241E-05
3 9.031819E-04 5.227309E-06 2.326538E-01
q-point = 3.750000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.542944E-04 7.237890E-07 1.273267E-01
2 6.188843E-04 5.004547E-07 4.743821E-02
3 1.071052E-03 3.292495E-06 1.042045E-01
q-point = 5.000000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.474897E-04 1.369095E-07 2.482276E-02
2 9.250340E-04 4.978770E-07 2.112463E-02
3 1.227511E-03 2.047836E-06 4.934317E-02
q-point = -3.750000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.880952E-04 1.571923E-07 2.395546E-02
2 1.050126E-03 3.402869E-07 1.120327E-02
3 1.405455E-03 4.800017E-07 8.822495E-03
q-point = -2.500000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 5.408550E-04 2.155191E-07 2.674893E-02
2 9.955170E-04 1.536667E-06 5.629437E-02
3 1.411204E-03 1.375155E-05 2.507003E-01
q-point = 3.750000E-01 3.750000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.871442E-04 1.198404E-06 1.833457E-01
2 4.871442E-04 1.198404E-06 1.833457E-01
3 1.139696E-03 3.599760E-06 1.006185E-01
q-point = 5.000000E-01 3.750000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 5.241283E-04 4.291282E-07 5.671453E-02
2 7.997507E-04 6.718511E-07 3.813698E-02
3 1.205851E-03 2.117172E-06 5.286298E-02
q-point = -3.750000E-01 3.750000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.757474E-04 4.311473E-07 6.916006E-02
2 1.168345E-03 7.637810E-07 2.031464E-02
3 1.193196E-03 2.064179E-06 5.263879E-02
q-point = 5.000000E-01 5.000000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 6.183407E-04 4.179885E-07 3.969092E-02
2 6.183407E-04 4.179885E-07 3.969092E-02
3 1.278977E-03 2.104868E-06 4.671773E-02
q-point = 3.750000E-01 2.500000E-01 1.250000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.594460E-04 1.674258E-07 2.879625E-02
2 6.616252E-04 8.477193E-07 7.030892E-02
3 1.104352E-03 1.136120E-06 3.382140E-02
q-point = 5.000000E-01 2.500000E-01 1.250000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 5.579848E-04 2.077636E-07 2.422743E-02
2 8.751654E-04 6.640291E-07 3.147671E-02
3 1.312037E-03 2.324324E-06 4.902155E-02
q-point = -3.750000E-01 2.500000E-01 1.250000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 5.330435E-04 2.808967E-07 3.589250E-02
2 9.349135E-04 1.283349E-06 5.330702E-02
3 1.369500E-03 5.702860E-06 1.103954E-01
q-point = 5.000000E-01 3.750000E-01 1.250000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 6.661162E-04 6.815885E-08 5.577053E-03
2 7.404772E-04 4.291082E-07 2.841358E-02
3 1.167084E-03 1.162542E-06 3.098751E-02
q-point = -3.750000E-01 3.750000E-01 1.250000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 6.885159E-04 1.666808E-06 1.276557E-01
2 1.059117E-03 1.266148E-06 4.098071E-02
3 1.218060E-03 1.828993E-06 4.475659E-02
q-point = -2.500000E-01 3.750000E-01 1.250000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 6.649972E-04 3.361471E-07 2.759766E-02
2 1.069107E-03 1.628944E-06 5.174242E-02
3 1.336466E-03 7.193671E-07 1.462235E-02
q-point = -3.750000E-01 5.000000E-01 1.250000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 7.825475E-04 2.378433E-07 1.410107E-02
2 8.100862E-04 4.496622E-07 2.487748E-02
3 1.215861E-03 1.655701E-06 4.066276E-02
q-point = -2.500000E-01 5.000000E-01 2.500000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.643037E-04 2.758338E-07 1.076967E-02
2 1.101344E-03 9.032923E-07 2.703738E-02
3 1.101344E-03 9.032923E-07 2.703738E-02
lambda= 0.3176
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 29, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 7, eph_task: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 20.
mkfilename : getddb/=0, take file _DDB from output of DATASET 20.
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: t88o_DS20_WFK
- Reading DDB from file: t88o_DS20_DDB
- Reading DVDB from file: t88o_DS20_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Al
DDB file with 8 blocks has been read.
- Cannot find dielectric tensor and Born effective charges in DDB file: t88o_DS20_DDB
Values initialized with zeros.
- Cannot find quadrupole tensor in DDB file: t88o_DS20_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 64
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
33) 0.00000000E+00 0.00000000E+00 5.00000000E-01
34) 2.50000000E-01 0.00000000E+00 5.00000000E-01
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01
36) -2.50000000E-01 0.00000000E+00 5.00000000E-01
37) 0.00000000E+00 2.50000000E-01 5.00000000E-01
38) 2.50000000E-01 2.50000000E-01 5.00000000E-01
39) 5.00000000E-01 2.50000000E-01 5.00000000E-01
40) -2.50000000E-01 2.50000000E-01 5.00000000E-01
41) 0.00000000E+00 5.00000000E-01 5.00000000E-01
42) 2.50000000E-01 5.00000000E-01 5.00000000E-01
43) 5.00000000E-01 5.00000000E-01 5.00000000E-01
44) -2.50000000E-01 5.00000000E-01 5.00000000E-01
45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01
46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01
48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01
49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
The interatomic forces have been obtained
Average speed of sound partial sums: 0.1020483061E-02 (at units)
- = 2.2325 [km/s]
Debye frequency from partial sums: 0.8418761318E-03 (Ha)
- = 0.5539278847E+01 (THz)
-Debye temperature from partial sums: 0.2658431408E+03 (K)
Average speed of sound partial sums: 0.1020483061E-02 (at units)
- = 2.2325 [km/s]
Debye frequency from partial sums: 0.8418761318E-03 (Ha)
- = 0.5539278847E+01 (THz)
-Debye temperature from partial sums: 0.2658431408E+03 (K)
- Writing phonon DOS to file: t88o_DS5_PHDOS
- Writing phonon DOS to netcdf file: t88o_DS5_PHDOS.nc
--------------------------------------------------------------------------------
Linear tetrahedron method.
Mesh step: 10.0 (meV) with npts: 3100
From emin: -4.8 to emax: 26.2 (eV)
Number of k-points in the IBZ: 29
Fermi level: 7.16066825E+00 (eV)
Total electron DOS at Fermi level in states/eV: 3.22193685E-01
Total number of electrons at eF: 3.0
- Writing electron DOS to file: t88o_DS5_EDOS
==== Fermi surface info ====
FS integration done with adaptive gaussian method
Total number of k-points in the full mesh: 512
For spin: 1
Number of BZ k-points close to the Fermi surface: 138 [ 27.0 %]
Maximum number of bands crossing the Fermi level: 2
min band: 2
Max band: 3
q-point = 0.000000E+00 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 0.000000E+00 0.000000E+00 0.000000E+00
2 0.000000E+00 0.000000E+00 0.000000E+00
3 0.000000E+00 0.000000E+00 0.000000E+00
q-point = 2.500000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 2.602749E-04 3.093699E-07 1.658043E-01
2 2.602749E-04 3.093699E-07 1.658043E-01
3 9.809668E-04 4.944627E-06 1.865552E-01
q-point = 5.000000E-01 0.000000E+00 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.272260E-04 4.501200E-07 8.953554E-02
2 4.272260E-04 4.501200E-07 8.953554E-02
3 1.431326E-03 6.464261E-06 1.145576E-01
q-point = 2.500000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 3.759487E-04 1.091227E-07 2.803111E-02
2 3.759487E-04 1.091227E-07 2.803111E-02
3 9.031819E-04 5.175039E-06 2.303274E-01
q-point = 5.000000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 4.474897E-04 8.749082E-07 1.586276E-01
2 9.250340E-04 1.983363E-06 8.415296E-02
3 1.227511E-03 7.111170E-06 1.713456E-01
q-point = -2.500000E-01 2.500000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 5.408550E-04 8.182222E-07 1.015528E-01
2 9.955170E-04 4.391357E-06 1.608733E-01
3 1.411204E-03 1.290345E-05 2.352388E-01
q-point = 5.000000E-01 5.000000E-01 0.000000E+00
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 6.183407E-04 3.618981E-06 3.436474E-01
2 6.183407E-04 3.618981E-06 3.436474E-01
3 1.278977E-03 1.325473E-05 2.941899E-01
q-point = -2.500000E-01 5.000000E-01 2.500000E-01
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.643037E-04 1.411427E-06 5.510781E-02
2 1.101344E-03 3.244125E-06 9.710329E-02
3 1.101344E-03 3.244125E-06 9.710329E-02
lambda= 0.4280
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5000000000E+00 7.5000000000E+00 7.5000000000E+00 Bohr
amu 2.69815390E+01
asr 2
chneut 0
ddb_ngqpt 4 4 4
ecut 6.00000000E+00 Hartree
eph_fsewin 2.93994603E-02 Hartree
eph_fsmear1 1.00000000E-02 Hartree
eph_fsmear2 7.34986508E-03 Hartree
eph_fsmear3 1.00000000E-02 Hartree
eph_fsmear4 1.00000000E-02 Hartree
eph_fsmear5 -3.67493254E-02 Hartree
eph_intmeth1 2
eph_intmeth2 1
eph_intmeth3 2
eph_intmeth4 2
eph_intmeth5 1
eph_mustar 1.20000000E-01
eph_ngqpt_fine1 0 0 0
eph_ngqpt_fine2 0 0 0
eph_ngqpt_fine3 8 8 8
eph_ngqpt_fine4 8 8 8
eph_ngqpt_fine5 0 0 0
eph_task1 1
eph_task2 1
eph_task3 5
eph_task4 1
eph_task5 1
eph_transport 1
etotal1 0.0000000000E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddb 20
getdvdb1 0
getdvdb2 0
getdvdb3 0
getdvdb4 -1
getdvdb5 0
getwfk 20
ixc 11
jdtset 1 2 3 4 5
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen 4.24264069E+01
P mkmem 29
natom 1
nband 5
ndtset 5
ngfft 12 12 12
nkpt 29
nsym 48
ntypat 1
occ 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
occopt 7
optdriver 7
ph_intmeth1 2
ph_intmeth2 1
ph_intmeth3 2
ph_intmeth4 2
ph_intmeth5 2
ph_ngqpt 16 16 16
ph_nqpath 3
ph_smear 3.67493254E-05 Hartree
prtbltztrp1 1
prtbltztrp2 0
prtbltztrp3 0
prtbltztrp4 0
prtbltztrp5 0
prtebands1 1
prtebands2 2
prtebands3 1
prtebands4 1
prtebands5 1
prtfsurf1 1
prtfsurf2 0
prtfsurf3 0
prtfsurf4 0
prtfsurf5 0
prtnest1 1
prtnest2 0
prtnest3 0
prtnest4 0
prtnest5 0
prtphbands1 1
prtphbands2 2
prtphbands3 1
prtphbands4 1
prtphbands5 1
prtphsurf1 1
prtphsurf2 0
prtphsurf3 0
prtphsurf4 0
prtphsurf5 0
prtvol 1
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
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 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-14
tsmear 4.00000000E-02 Hartree
typat 1
znucl 13.00000
================================================================================
- 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= 5.8 wall= 6.1
================================================================================
Calculation completed.
.Delivered 7 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.8 wall= 6.1
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