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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 18h42 )
================================================================================
-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
kptrlatt 2 0 0 0 2 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 output nesting factor
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 Nb
DDB file with 4 blocks has been read.
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.034 and twall 0.035 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 1.420165E-03 1.583220E-06 1.118315E-02
2 1.637756E-03 4.170394E-12 2.215029E-08
3 1.756669E-03 1.855094E-06 8.564198E-03
4 1.768212E-03 1.419988E-06 6.470183E-03
5 2.048314E-03 1.691862E-06 5.744767E-03
6 2.178013E-03 6.589795E-12 1.979026E-08
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 1.465616E-13 0.000000E+00
2 0.000000E+00 1.438594E-15 0.000000E+00
3 0.000000E+00 9.657799E-16 0.000000E+00
4 1.177620E-03 4.263749E-06 4.380077E-02
5 1.177620E-03 2.861337E-06 2.939403E-02
6 2.928936E-03 1.313635E-12 2.181502E-09
Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.109055E-03 1.306664E-06 1.513417E-02
2 1.449686E-03 3.145061E-12 2.131972E-08
3 1.699128E-03 1.747962E-06 8.625417E-03
4 1.760751E-03 2.729339E-06 1.254186E-02
5 2.033534E-03 8.300789E-07 2.859677E-03
6 2.335053E-03 6.581795E-12 1.719696E-08
Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.420165E-03 1.583220E-06 1.118315E-02
2 1.637756E-03 4.170394E-12 2.215029E-08
3 1.756669E-03 1.855094E-06 8.564198E-03
4 1.768212E-03 1.419988E-06 6.470183E-03
5 2.048314E-03 1.691862E-06 5.744767E-03
6 2.178013E-03 6.589795E-12 1.979026E-08
Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.327758E-03 -2.630391E-07 -2.125607E-03
2 1.346773E-03 1.113532E-07 8.746095E-04
3 1.702438E-03 -5.126410E-07 -2.519831E-03
4 2.192701E-03 1.239837E-07 3.673721E-04
5 2.464423E-03 1.853862E-07 4.348581E-04
6 2.473510E-03 1.184562E-07 2.758233E-04
Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 -2.198288E-03 5.447450E-05 1.605923E-01
2 -2.198288E-03 3.659641E-05 1.078872E-01
3 1.051335E-03 1.583712E-08 2.041244E-04
4 1.051335E-03 2.683847E-08 3.459207E-04
5 1.873916E-03 2.425857E-07 9.841599E-04
6 2.292288E-03 3.305498E-06 8.961881E-03
Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.618710E-04 6.905753E-06 1.063354E-01
2 1.433630E-03 1.878606E-06 1.302154E-02
3 1.515795E-03 1.150953E-07 7.136367E-04
4 1.576329E-03 1.373949E-07 7.877301E-04
5 2.464011E-03 1.177203E-06 2.762274E-03
6 2.679139E-03 9.368818E-08 1.859495E-04
Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.327758E-03 -2.630391E-07 -2.125607E-03
2 1.346773E-03 1.113532E-07 8.746095E-04
3 1.702438E-03 -5.126410E-07 -2.519831E-03
4 2.192701E-03 1.239837E-07 3.673721E-04
5 2.464423E-03 1.853862E-07 4.348581E-04
6 2.473510E-03 1.184562E-07 2.758233E-04
Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 9.618710E-04 6.905753E-06 1.063354E-01
2 1.433630E-03 1.878606E-06 1.302154E-02
3 1.515795E-03 1.150953E-07 7.136367E-04
4 1.576329E-03 1.373949E-07 7.877301E-04
5 2.464011E-03 1.177203E-06 2.762274E-03
6 2.679139E-03 9.368818E-08 1.859495E-04
Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 1.109055E-03 1.306664E-06 1.513417E-02
2 1.449686E-03 3.145061E-12 2.131972E-08
3 1.699128E-03 1.747962E-06 8.625417E-03
4 1.760751E-03 2.729339E-06 1.254186E-02
5 2.033534E-03 8.300789E-07 2.859677E-03
6 2.335053E-03 6.581795E-12 1.719696E-08
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 1.465616E-13 0.000000E+00
2 0.000000E+00 1.438594E-15 0.000000E+00
3 0.000000E+00 9.657799E-16 0.000000E+00
4 1.177620E-03 4.263749E-06 4.380077E-02
5 1.177620E-03 2.861337E-06 2.939403E-02
6 2.928936E-03 1.313635E-12 2.181502E-09
Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
1 -2.198288E-03 5.447450E-05 1.605923E-01
2 -2.198288E-03 3.659641E-05 1.078872E-01
3 1.051335E-03 1.583712E-08 2.041244E-04
4 1.051335E-03 2.683847E-08 3.459207E-04
5 1.873916E-03 2.425857E-07 9.841599E-04
6 2.292288E-03 3.305498E-06 8.961881E-03
Superconductivity : isotropic evaluation of parameters from electron-phonon coupling.
mka2f: lambda <omega^2> = 2.716620E-07
mka2f: lambda <omega^3> = 4.588554E-10
mka2f: lambda <omega^4> = 8.326698E-13
mka2f: lambda <omega^5> = 1.602389E-15
mka2f: isotropic lambda = 1.221023E-01
mka2f: omegalog = 1.370856E-03 (Ha) 4.328817E+02 (Kelvin)
mka2f: input mustar = 1.000000E-02
-mka2f: MacMillan Tc = 3.206735E-08 (Ha) 1.012605E-02 (Kelvin)
mka2f_tr_lova: 1/3 trace of TRANSPORT lambda for isppol 1 = 1.392787E-02
Will write phonon FREQS in BoltzTrap format to file t76_BTRAP
================================================================================
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 1.177620E-03 1.177620E-03
2.928936E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.584577E+02 2.584577E+02
- 6.428272E+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 -2.70849041E-06 -1.97396350E-03
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 2 0.00000000E+00 -2.70848364E-06 -1.97396420E-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 1.97396722E-03 -2.70848522E-06
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 2 0.00000000E+00 1.97396228E-03 -2.70848617E-06
- 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 1.97396907E-03 0.00000000E+00 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 2 1.97396414E-03 0.00000000E+00 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 4 Energy 1.177620E-03
- 1 1.70971462E-06 -2.74969721E-03 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 2 -8.81116457E-07 1.41708063E-03 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 5 Energy 1.177620E-03
- 1 2.74969721E-03 1.70971462E-06 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 2 -1.41708063E-03 -8.81116457E-07 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 6 Energy 2.928936E-03
; 1 0.00000000E+00 0.00000000E+00 2.74970041E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 -1.41707824E-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 -1.0 -2.0 1.0 -0.0 -1.0 1.0 1.0 -0.0 -1.0 -2.0 1.0
Symmetry characters of vibration mode # 4
degenerate with vibration mode # 5
2.0 -0.0 -1.0 -0.0 -1.0 0.0 2.0 -0.0 -1.0 -0.0 -1.0 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
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
1.109055E-03 1.449686E-03 1.699128E-03 1.760751E-03 2.033534E-03
2.335053E-03
Phonon frequencies in cm-1 :
- 2.434094E+02 3.181694E+02 3.729156E+02 3.864403E+02 4.463092E+02
- 5.124848E+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 1.109055E-03
; 1 9.97667944E-04 -1.72801157E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 9.81430874E-04 -1.69988814E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 2 Energy 1.449686E-03
; 1 0.00000000E+00 0.00000000E+00 1.44040355E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 2.19895620E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 3 Energy 1.699128E-03
; 1 2.48390816E-03 1.43408504E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -1.11751374E-03 -6.45196858E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 4 Energy 1.760751E-03
; 1 1.36711615E-03 -2.36791464E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -7.16209900E-04 1.24051193E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 5 Energy 2.033534E-03
; 1 1.55667722E-03 8.98748011E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.78315804E-03 1.02950677E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 6 Energy 2.335053E-03
; 1 0.00000000E+00 0.00000000E+00 3.06310777E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 -1.03404273E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
-
- Proc. 0 individual time (sec): cpu= 0.3 wall= 0.3
================================================================================
+Total cpu time 0.285 and wall time 0.321 sec
anaddb : the run completed succesfully.
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