mirror of https://github.com/abinit/abinit.git
420 lines
18 KiB
Plaintext
420 lines
18 KiB
Plaintext
|
|
.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 19h11 )
|
|
|
|
|
|
================================================================================
|
|
|
|
-outvars_anaddb: echo values of input variables ----------------------
|
|
|
|
Flags :
|
|
ifcflag 1
|
|
elphflag 1
|
|
Miscellaneous information :
|
|
eivec 1
|
|
asr 2
|
|
chneut 0
|
|
symdynmat 0
|
|
Interatomic Force Constants Inputs :
|
|
dipdip 0
|
|
dipqua 1
|
|
quadqu 1
|
|
nsphere 0.800000E+01
|
|
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
|
|
Phonon DOS information :
|
|
dosdeltae 9.11267051E-07
|
|
dossmear 4.55633525E-06
|
|
Description of grid 2 (Fourier interp. or BZ sampling):
|
|
ng2qpt 20 20 20
|
|
ngrids 4
|
|
q2shft 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 8
|
|
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
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00 1.000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01 1.000E+00
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01 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 0.040 and twall 0.072 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 3.727509E-10 0.000000E+00
|
|
2 0.000000E+00 3.727509E-10 0.000000E+00
|
|
3 0.000000E+00 3.727509E-10 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 -9.501404E-04 9.725237E-06 1.204581E-01
|
|
2 -9.501404E-04 9.725237E-06 1.204581E-01
|
|
3 1.830588E-03 1.182494E-04 3.945743E-01
|
|
|
|
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 3.727509E-10 0.000000E+00
|
|
2 0.000000E+00 3.727509E-10 0.000000E+00
|
|
3 0.000000E+00 3.727509E-10 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 -1.129682E-03 2.303906E-05 2.018661E-01
|
|
2 -1.129682E-03 2.303906E-05 2.018661E-01
|
|
3 1.231062E-03 9.677035E-06 7.139931E-02
|
|
|
|
Q point = 5.000000E-01 5.000000E-01 0.000000E+00 isppol = 1
|
|
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
|
|
1 -9.501404E-04 9.725237E-06 1.204581E-01
|
|
2 -9.501404E-04 9.725237E-06 1.204581E-01
|
|
3 1.830588E-03 1.182494E-04 3.945743E-01
|
|
|
|
Q point = 5.000000E-01 -2.500000E-01 2.500000E-01 isppol = 1
|
|
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
|
|
1 -1.070872E-03 4.445237E-06 4.334425E-02
|
|
2 9.900223E-04 5.870730E-05 6.697511E-01
|
|
3 9.900223E-04 5.870730E-05 6.697511E-01
|
|
|
|
Q point = 5.000000E-01 5.000000E-01 5.000000E-01 isppol = 1
|
|
Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
|
|
1 -1.129682E-03 2.303906E-05 2.018661E-01
|
|
2 -1.129682E-03 2.303906E-05 2.018661E-01
|
|
3 1.231062E-03 9.677035E-06 7.139931E-02
|
|
|
|
|
|
Superconductivity : isotropic evaluation of parameters from electron-phonon coupling.
|
|
|
|
mka2f: lambda <omega^2> = 8.891214E-07
|
|
mka2f: lambda <omega^3> = 9.635867E-10
|
|
mka2f: lambda <omega^4> = 1.146377E-12
|
|
mka2f: lambda <omega^5> = 1.461090E-15
|
|
mka2f: isotropic lambda = 1.312134E+00
|
|
mka2f: omegalog = 6.231060E-04 (Ha) 1.967611E+02 (Kelvin)
|
|
mka2f: input mustar = 1.360000E-01
|
|
-mka2f: MacMillan Tc = 5.435764E-05 (Ha) 1.716476E+01 (Kelvin)
|
|
|
|
================================================================================
|
|
|
|
Calculation of phonon density of states
|
|
|
|
Average speed of sound partial sums: -0.6590764220E-03 (at units)
|
|
- = -1.4419 [km/s]
|
|
|
|
Debye frequency from partial sums: -0.5437235852E-03 (Ha)
|
|
- = -0.3577529331E+01 (THz)
|
|
-Debye temperature from partial sums: -0.1716941248E+03 (K)
|
|
|
|
Average speed of sound: 0.3008288818E-04 (at units)
|
|
- = 0.0658 [km/s]
|
|
|
|
Debye frequency from DOS: 0.2481772260E-04 (Ha)
|
|
- = 0.1632927703E+00 (THz)
|
|
-Debye temperature from DOS: 0.7836807667E+01 (K)
|
|
|
|
|
|
================================================================================
|
|
|
|
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 -3.26152110E-07 4.50906597E-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 -4.50906597E-03 -3.26152307E-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
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.129682E-03 -1.129682E-03 1.231062E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.479366E+02 -2.479366E+02 2.701868E+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 -1.129682E-03
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 3.33795052E-04 -3.00836209E-03 3.34215715E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy -1.129682E-03
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 3.66647399E-03 2.12231199E-03 1.54416200E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 1.231062E-03
|
|
; 1 2.60331046E-03 -2.60331046E-03 -2.60331046E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.129682E-03 -1.129682E-03 1.231062E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.479366E+02 -2.479366E+02 2.701868E+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 -1.129682E-03
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 3.33501433E-04 -3.00853204E-03 -3.34203348E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy -1.129682E-03
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 3.66650071E-03 2.12207107E-03 -1.54442964E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 1.231062E-03
|
|
; 1 2.60331046E-03 -2.60331046E-03 2.60331046E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
-9.501404E-04 -9.501404E-04 1.830588E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.085317E+02 -2.085317E+02 4.017677E+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 -9.501404E-04
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 5.84375647E-07 -4.50906594E-03 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy -9.501404E-04
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 4.50906594E-03 5.84375647E-07 0.00000000E+00
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 1.830588E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 4.50906598E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
-1.129682E-03 -1.129682E-03 1.231062E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.479366E+02 -2.479366E+02 2.701868E+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 -1.129682E-03
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 3.33489012E-04 3.00853923E-03 3.34202825E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy -1.129682E-03
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 3.66650184E-03 -2.12206088E-03 1.54444096E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 1.231062E-03
|
|
; 1 2.60331046E-03 2.60331046E-03 -2.60331046E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
-9.501404E-04 -9.501404E-04 1.830588E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.085317E+02 -2.085317E+02 4.017677E+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 -9.501404E-04
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 0.00000000E+00 4.50906598E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy -9.501404E-04
|
|
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
|
|
Mode number 3 Energy 1.830588E-03
|
|
; 1 0.00000000E+00 4.50906598E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
-9.501404E-04 -9.501404E-04 1.830588E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.085317E+02 -2.085317E+02 4.017677E+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 -9.501404E-04
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 3.62979744E-05 4.50891988E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy -9.501404E-04
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 0.00000000E+00 4.50891988E-03 -3.62979744E-05
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 1.830588E-03
|
|
; 1 4.50906598E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
-1.129682E-03 -1.129682E-03 1.231062E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.479366E+02 -2.479366E+02 2.701868E+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 -1.129682E-03
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 3.33762705E-04 3.00838082E-03 -3.34214352E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy -1.129682E-03
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 3.66647694E-03 -2.12228545E-03 -1.54419149E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 1.231062E-03
|
|
; 1 2.60331046E-03 2.60331046E-03 2.60331046E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.3 wall= 1.5
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 1.287 and wall time 1.542 sec
|
|
|
|
anaddb : the run completed succesfully.
|