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.Version 10.2.4.2 of ANADDB, released Nov 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 : Tue 19 Nov 2024.
- ( at 19h51 )
================================================================================
-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 0.100000E-01
nqpath 12
qpath
0.333333E+00 0.333333E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
0.500000E+00 0.000000E+00 0.000000E+00
0.333333E+00 0.333333E+00 0.000000E+00
0.333333E+00 0.333333E+00 0.500000E+00
0.000000E+00 0.000000E+00 0.500000E+00
0.500000E+00 0.000000E+00 0.500000E+00
0.333333E+00 0.333333E+00 0.500000E+00
0.500000E+00 0.000000E+00 0.500000E+00
0.500000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.500000E+00
telphint 1
Smeared weight integration for elphon
Elphon: extra electrons per unit cell = 0.100000E+00
kptrlatt 4 0 0 0 4 0 0 0 4
Will keep band dependency in gkk in memory.
WARNING: the memory requirements will be multiplied by nbands**2 !!!
scalar product will be performed when assembling the gamma matrices.
WARNING: with this option you can not distinguish which
linewidth comes from which phonon mode !!!
Will perform transport calculation in elphon to get
resistivity and thermal conductivity as a function of T
Minimum temperature for transport outputs: 1.000000E+02 K
Maximum temperature for transport outputs: 1.100000E+03 K
Number of temperature points for transport outputs: 10
First list of wavevector (reduced coord.) :
nph1l 2
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
Phonon displacements will be output, frozen into supercells
Chosen amplitude of frozen displacements = 0.1000000000E+02
Phonon band structure files, with atomic projections, will be output
Chosen atoms for projection =
1 2
================================================================================
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)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
Unit cell volume ucvol= 2.3843101E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Ti
2) 0.3333333 0.6666667 0.5000000 Ti
DDB file with 4 blocks has been read.
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.037 and twall 0.037 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 2 symmetries that leave the perturbation invariant.
Found 2 symmetries that leave the perturbation invariant.
Found 6 symmetries that leave the perturbation invariant.
Found 2 symmetries that leave the perturbation invariant.
Found 2 symmetries that leave the perturbation invariant.
Found 6 symmetries that leave the perturbation invariant.
Found 2 symmetries that leave the perturbation invariant.
Found 2 symmetries that leave the perturbation invariant.
Found 2 symmetries that leave the perturbation invariant.
Found 2 symmetries that leave the perturbation invariant.
Found 2 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 6 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 6 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.
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.
Output of the linewidths for the first point of each segment. Linewidths are given in Hartree.
Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.682240E-03 8.048578E-06 3.285015E-02
2 1.716226E-03 2.898014E-06 1.136438E-02
3 1.716226E-03 2.898014E-06 1.136438E-02
4 1.960201E-03 8.544580E-06 2.568526E-02
5 1.960201E-03 8.417186E-06 2.530231E-02
6 2.203370E-03 8.913187E-06 2.120569E-02
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 1.499054E-15 0.000000E+00
2 0.000000E+00 1.442268E-08 0.000000E+00
3 0.000000E+00 9.683854E-09 0.000000E+00
4 1.049696E-03 1.517475E-05 1.590703E-01
5 1.049696E-03 1.018590E-05 1.067744E-01
6 2.778532E-03 2.326062E-06 3.480044E-03
Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.956626E-04 6.542456E-06 7.622732E-02
2 1.330052E-03 3.279741E-06 2.141395E-02
3 1.660483E-03 1.456274E-05 6.100541E-02
4 2.079686E-03 2.130736E-06 5.690214E-03
5 2.147570E-03 8.215715E-06 2.057525E-02
6 2.355010E-03 3.653867E-06 7.609596E-03
Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.682240E-03 8.048578E-06 3.285015E-02
2 1.716226E-03 2.898014E-06 1.136438E-02
3 1.716226E-03 2.898014E-06 1.136438E-02
4 1.960201E-03 8.544580E-06 2.568526E-02
5 1.960201E-03 8.417186E-06 2.530231E-02
6 2.203370E-03 8.913187E-06 2.120569E-02
Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.634250E-04 9.622853E-06 1.197463E-01
2 9.634250E-04 9.622853E-06 1.197463E-01
3 1.825910E-03 1.017430E-05 3.524847E-02
4 1.825910E-03 1.017430E-05 3.524847E-02
5 2.372240E-03 9.648568E-06 1.980340E-02
6 2.372240E-03 9.648568E-06 1.980340E-02
Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 7.134321E-04 1.250317E-06 2.837325E-02
2 7.134321E-04 1.387290E-06 3.148156E-02
3 7.134321E-04 2.254983E-06 5.117197E-02
4 7.134321E-04 2.118010E-06 4.806366E-02
5 1.797700E-03 7.385017E-06 2.639437E-02
6 1.797700E-03 7.385017E-06 2.639437E-02
Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.137077E-03 1.270144E-05 1.134664E-01
2 1.137077E-03 1.270144E-05 1.134664E-01
3 1.281754E-03 7.850748E-06 5.519452E-02
4 1.281754E-03 7.850748E-06 5.519452E-02
5 2.515384E-03 6.831826E-06 1.247160E-02
6 2.515384E-03 6.831826E-06 1.247160E-02
Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.634250E-04 9.622853E-06 1.197463E-01
2 9.634250E-04 9.622853E-06 1.197463E-01
3 1.825910E-03 1.017430E-05 3.524847E-02
4 1.825910E-03 1.017430E-05 3.524847E-02
5 2.372240E-03 9.648568E-06 1.980340E-02
6 2.372240E-03 9.648568E-06 1.980340E-02
Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.137077E-03 1.270144E-05 1.134664E-01
2 1.137077E-03 1.270144E-05 1.134664E-01
3 1.281754E-03 7.850748E-06 5.519452E-02
4 1.281754E-03 7.850748E-06 5.519452E-02
5 2.515384E-03 6.831826E-06 1.247160E-02
6 2.515384E-03 6.831826E-06 1.247160E-02
Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.956626E-04 6.542456E-06 7.622732E-02
2 1.330052E-03 3.279741E-06 2.141395E-02
3 1.660483E-03 1.456274E-05 6.100541E-02
4 2.079686E-03 2.130736E-06 5.690214E-03
5 2.147570E-03 8.215715E-06 2.057525E-02
6 2.355010E-03 3.653867E-06 7.609596E-03
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 1.499054E-15 0.000000E+00
2 0.000000E+00 1.442268E-08 0.000000E+00
3 0.000000E+00 9.683854E-09 0.000000E+00
4 1.049696E-03 1.517475E-05 1.590703E-01
5 1.049696E-03 1.018590E-05 1.067744E-01
6 2.778532E-03 2.326062E-06 3.480044E-03
Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 7.134321E-04 1.250317E-06 2.837325E-02
2 7.134321E-04 1.387290E-06 3.148156E-02
3 7.134321E-04 2.254983E-06 5.117197E-02
4 7.134321E-04 2.118010E-06 4.806366E-02
5 1.797700E-03 7.385017E-06 2.639437E-02
6 1.797700E-03 7.385017E-06 2.639437E-02
Superconductivity : isotropic evaluation of parameters from electron-phonon coupling.
mka2f: lambda <omega^2> = 4.749325E-07
mka2f: lambda <omega^3> = 7.401492E-10
mka2f: lambda <omega^4> = 1.289986E-12
mka2f: lambda <omega^5> = 2.449331E-15
mka2f: isotropic lambda = 3.031022E-01
mka2f: omegalog = 1.054314E-03 (Ha) 3.329257E+02 (Kelvin)
mka2f: input mustar = 1.000000E-02
-mka2f: MacMillan Tc = 8.370846E-06 (Ha) 2.643301E+00 (Kelvin)
mka2f_tr_lova: 1/3 trace of TRANSPORT lambda for isppol 1 = 3.792523E-01
================================================================================
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 1.049696E-03 1.049696E-03
2.778532E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.303815E+02 2.303815E+02
- 6.098173E+02
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 4.84997598E-07 -2.39346936E-03
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 2 0.00000000E+00 4.84997598E-07 -2.39346936E-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 -2.39346936E-03 -4.84997586E-07
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 2 0.00000000E+00 -2.39346936E-03 -4.84997586E-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 2.39346940E-03 0.00000000E+00 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 2 2.39346940E-03 0.00000000E+00 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 4 Energy 1.049696E-03
- 1 8.60664378E-07 -2.39346925E-03 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 2 -8.60664378E-07 2.39346925E-03 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 5 Energy 1.049696E-03
- 1 2.39346925E-03 8.60664378E-07 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 2 -2.39346925E-03 -8.60664378E-07 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 6 Energy 2.778532E-03
; 1 0.00000000E+00 0.00000000E+00 2.39346941E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 -2.39346941E-03
; 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 2.0 -2.0 1.0 -1.0 0.0 0.0 1.0 -1.0 -1.0 1.0 1.0 -1.0
0.0 -0.0 1.0 -1.0 2.0 -2.0 1.0 -1.0
Symmetry characters of vibration mode # 4
degenerate with vibration mode # 5
2.0 2.0 0.0 0.0 -1.0 -1.0 -0.0 -0.0 -1.0 -1.0 -0.0 -0.0 2.0 2.0 0.0 0.0
-1.0 -1.0 -0.0 -0.0 -1.0 -1.0 -0.0 -0.0
Symmetry characters of vibration mode # 6
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 1.0 1.0
1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
9.956626E-04 1.330052E-03 1.660483E-03 2.079686E-03 2.147570E-03
2.355010E-03
Phonon frequencies in cm-1 :
- 2.185227E+02 2.919126E+02 3.644339E+02 4.564382E+02 4.713370E+02
- 5.168649E+02
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 9.956626E-04
; 1 1.19673470E-03 -2.07280531E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.19673470E-03 -2.07280531E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 2 Energy 1.330052E-03
; 1 0.00000000E+00 0.00000000E+00 2.39346941E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 2.39346941E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 3 Energy 1.660483E-03
; 1 1.19673470E-03 -2.07280531E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -1.19673470E-03 2.07280531E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 4 Energy 2.079686E-03
; 1 0.00000000E+00 0.00000000E+00 2.39346941E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 -2.39346941E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 5 Energy 2.147570E-03
; 1 2.07280531E-03 1.19673470E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -2.07280531E-03 -1.19673470E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 6 Energy 2.355010E-03
; 1 2.07280531E-03 1.19673470E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 2.07280531E-03 1.19673470E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
-
- Proc. 0 individual time (sec): cpu= 0.9 wall= 1.0
================================================================================
+Total cpu time 0.924 and wall time 0.958 sec
anaddb : the run completed succesfully.
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