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.Version 10.1.4.5 of ANADDB, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ANADDB 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 19h03 )
================================================================================
-outvars_anaddb: echo values of input variables ----------------------
Flags :
ifcflag 1
elphflag 1
Miscellaneous information :
eivec 1
asr 2
chneut 0
Interatomic Force Constants Inputs :
dipdip 0
dipqua 1
quadqu 1
ifcana 1
ifcout 0
Description of grid 1 :
brav 1
ngqpt 2 2 2
nqshft 1
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
Elphon calculation will be carried out
elphsmear 0.100000E-01
a2fsmear 0.200000E-04
mustar 0.136000E+00
nqpath 7
qpath
0.000000E+00 0.000000E+00 0.000000E+00
0.500000E+00 0.500000E+00 0.000000E+00
0.100000E+01 0.100000E+01 0.100000E+01
0.500000E+00 0.500000E+00 0.500000E+00
0.500000E+00 0.500000E+00 0.000000E+00
0.500000E+00 0.750000E+00 0.250000E+00
0.500000E+00 0.500000E+00 0.500000E+00
telphint 1
Smeared weight integration for elphon
First list of wavevector (reduced coord.) :
nph1l 1
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
================================================================================
read the DDB information and perform some checks
==== 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 3 blocks has been read.
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.030 and twall 0.030 sec
Homogeneous q point set in the B.Z.
Grid q points : 8
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
The interatomic forces have been obtained
================================================================================
Properties based on electron-phonon coupling
Found 4 symmetries that leave the perturbation invariant.
Found 4 symmetries that leave the perturbation invariant.
Found 4 symmetries that leave the perturbation invariant.
Found 2 symmetries that leave the perturbation invariant.
The set of symmetries contains only one element for this perturbation.
The set of symmetries contains only one element for this perturbation.
Found 2 symmetries that leave the perturbation invariant.
Found 2 symmetries that leave the perturbation invariant.
Found 2 symmetries that leave the perturbation invariant.
Output of the linewidths for the first point of each segment. Linewidths are given in Hartree.
Q point = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 0.000000E+00 1.308703E-14 0.000000E+00
2 0.000000E+00 1.308703E-14 0.000000E+00
3 0.000000E+00 1.308703E-14 0.000000E+00
Q point = 5.000000E-01 5.000000E-01 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.139098E-03 1.109282E-07 4.260007E-03
2 1.139098E-03 1.109282E-07 4.260007E-03
3 1.791229E-03 2.218592E-08 3.445606E-04
Q point = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 0.000000E+00 1.308703E-14 0.000000E+00
2 0.000000E+00 1.308703E-14 0.000000E+00
3 0.000000E+00 1.308703E-14 0.000000E+00
Q point = 5.000000E-01 5.000000E-01 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 7.089812E-04 4.587887E-07 4.548140E-02
2 7.089812E-04 4.587887E-07 4.548140E-02
3 1.685077E-03 3.631844E-06 6.373503E-02
Q point = 5.000000E-01 5.000000E-01 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.139098E-03 1.109282E-07 4.260007E-03
2 1.139098E-03 1.109282E-07 4.260007E-03
3 1.791229E-03 2.218592E-08 3.445606E-04
Q point = 5.000000E-01 -2.500000E-01 2.500000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.114052E-03 5.960825E-07 2.393241E-02
2 1.482090E-03 5.517114E-07 1.251565E-02
3 1.482090E-03 5.517114E-07 1.251565E-02
Q point = 5.000000E-01 5.000000E-01 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 7.089812E-04 4.587887E-07 4.548140E-02
2 7.089812E-04 4.587887E-07 4.548140E-02
3 1.685077E-03 3.631844E-06 6.373503E-02
Superconductivity : isotropic evaluation of parameters from electron-phonon coupling.
mka2f: lambda <omega^2> = 1.179090E-07
mka2f: lambda <omega^3> = 1.575413E-10
mka2f: lambda <omega^4> = 2.212559E-13
mka2f: lambda <omega^5> = 3.213830E-16
mka2f: isotropic lambda = 8.542685E-02
mka2f: omegalog = 1.038371E-03 (Ha) 3.278912E+02 (Kelvin)
mka2f: input mustar = 1.360000E-01
-mka2f: MacMillan Tc = 2.645390E+05 (Ha) 8.353469E+10 (Kelvin)
================================================================================
Treat the first list of vectors
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00
Eigendisplacements
(will be given, for each mode : in cartesian coordinates
for each atom the real part of the displacement vector,
then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero)
Mode number 1 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
- 1 0.00000000E+00 4.34839795E-07 -4.50906596E-03
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 2 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
- 1 0.00000000E+00 4.50906596E-03 4.34840416E-07
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 3 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
- 1 4.50906598E-03 0.00000000E+00 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
For each vibration mode, or group of modes if degenerate,
the characters are given for each symmetry operation (see the list in the log file).
Symmetry characters of vibration mode # 1
degenerate with vibration modes # 2 to 3
3.0 -3.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0
-0.0 0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0
-0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 0.0 1.0 -1.0 1.0 -1.0 -1.0 1.0 -1.0 1.0
-
- Proc. 0 individual time (sec): cpu= 1.4 wall= 1.4
================================================================================
+Total cpu time 1.378 and wall time 1.407 sec
anaddb : the run completed succesfully.
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