mirror of https://github.com/abinit/abinit.git
473 lines
14 KiB
Plaintext
473 lines
14 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 ----------------------
|
|
|
|
Miscellaneous information :
|
|
eivec 4
|
|
asr 3
|
|
chneut 0
|
|
First list of wavevector (reduced coord.) :
|
|
nph1l 11
|
|
qph1l
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-02 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 1.00000000E-01 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 1.50000000E-01 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 2.00000000E-01 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 3.00000000E-01 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 3.50000000E-01 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 4.00000000E-01 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 4.50000000E-01 1.000E+00
|
|
0.00000000E+00 0.00000000E+00 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)= 30.0000000 0.0000000 0.0000000 G(1)= 0.0333333 0.0000000 0.0000000
|
|
R(2)= 0.0000000 30.0000000 0.0000000 G(2)= 0.0000000 0.0333333 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.9021649 G(3)= 0.0000000 0.0000000 0.1009880
|
|
Unit cell volume ucvol= 8.9119484E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) -0.0190865 0.0000000 -0.0000000 Au
|
|
2) 0.0190865 0.0000000 0.5000000 Au
|
|
|
|
DDB file with 11 blocks has been read.
|
|
asrflag is 1
|
|
Largest and smallest values from svd 7.57997561E+00 2.86905735E-18
|
|
|
|
================================================================================
|
|
|
|
Treat the first list of vectors
|
|
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 -3.339E-06
|
|
1 1 3 -1.916E-03
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -3.774E-02
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 3.339E-06
|
|
1 2 3 1.916E-03
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 3.774E-02
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-2.759771E-04 -5.741821E-05 -1.875132E-06 0.000000E+00 2.476390E-06
|
|
2.699130E-04
|
|
Phonon frequencies in cm-1 :
|
|
- -6.056997E+01 -1.260184E+01 -4.115439E-01 0.000000E+00 5.435048E-01
|
|
- 5.923907E+01
|
|
|
|
Analysis of degeneracies and characters (maximum tolerance=2.00E-05 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
|
|
1.0 0.5 -0.4 0.0 0.4 -0.0 -1.0 -0.5
|
|
Symmetry characters of vibration mode # 2
|
|
1.0 -0.0 -0.0 1.0 0.0 -1.0 -1.0 0.0
|
|
Symmetry characters of vibration mode # 3
|
|
degenerate with vibration mode # 4
|
|
2.0 -0.0 2.0 -0.0 0.0 2.0 -0.0 2.0
|
|
Symmetry characters of vibration mode # 4
|
|
1.0 -1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 6
|
|
1.0 0.5 -0.5 -0.0 0.6 0.0 -1.0 -0.5
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 7.777E-05
|
|
1 1 3 -2.455E-03
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -5.233E-02
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 -7.777E-05
|
|
1 2 3 2.455E-03
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 5.233E-02
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.05000
|
|
Phonon energies in Hartree :
|
|
-9.175615E-05 -1.752483E-05 1.632913E-06 2.885591E-06 1.510831E-05
|
|
2.074811E-05
|
|
Phonon frequencies in cm-1 :
|
|
- -2.013815E+01 -3.846256E+00 3.583830E-01 6.333141E-01 3.315891E+00
|
|
- 4.553684E+00
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.5523751926E-03
|
|
in units km/s: -1.20843
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.1038469176E-03
|
|
in SI units K : -32.79222
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.5146872538E-04
|
|
in units km/s: 0.11260
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.9676155904E-05
|
|
in SI units K : 3.05548
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.9095260092E-04
|
|
in units km/s: 0.19898
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1709915176E-04
|
|
in SI units K : 5.39948
|
|
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 3.115E-04
|
|
1 1 3 -1.846E-03
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -5.205E-02
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 -3.115E-04
|
|
1 2 3 1.846E-03
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 5.205E-02
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.10000
|
|
Phonon energies in Hartree :
|
|
-7.895251E-05 -2.300546E-05 4.758084E-06 6.454902E-06 1.632928E-05
|
|
4.075464E-05
|
|
Phonon frequencies in cm-1 :
|
|
- -1.732807E+01 -5.049116E+00 1.044279E+00 1.416687E+00 3.583863E+00
|
|
- 8.944610E+00
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.3625611483E-03
|
|
in units km/s: -0.79317
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.6816174618E-04
|
|
in SI units K : -21.52375
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.7498638615E-04
|
|
in units km/s: 0.16405
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1409749236E-04
|
|
in SI units K : 4.45163
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1017278645E-03
|
|
in units km/s: 0.22255
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1912490876E-04
|
|
in SI units K : 6.03916
|
|
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 6.625E-04
|
|
1 1 3 -7.117E-04
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -4.768E-02
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 -6.625E-04
|
|
1 2 3 7.117E-04
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 4.768E-02
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.15000
|
|
Phonon energies in Hartree :
|
|
-4.839044E-05 -2.013094E-05 3.019928E-06 7.259250E-06 1.410629E-05
|
|
5.875695E-05
|
|
Phonon frequencies in cm-1 :
|
|
- -1.062047E+01 -4.418232E+00 6.627975E-01 1.593221E+00 3.095974E+00
|
|
- 1.289566E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.3172894142E-04
|
|
in units km/s: 0.06941
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.5965062892E-05
|
|
in SI units K : 1.88362
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.7626948188E-04
|
|
in units km/s: 0.16685
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1433871525E-04
|
|
in SI units K : 4.52780
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1482081150E-03
|
|
in units km/s: 0.32423
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.2786322793E-04
|
|
in SI units K : 8.79850
|
|
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 1.073E-03
|
|
1 1 3 7.389E-04
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -4.109E-02
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 -1.073E-03
|
|
1 2 3 -7.389E-04
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 4.109E-02
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.20000
|
|
Phonon energies in Hartree :
|
|
-2.150742E-05 -8.580173E-06 1.930891E-05 2.400701E-05 4.840050E-05
|
|
7.388597E-05
|
|
Phonon frequencies in cm-1 :
|
|
- -4.720332E+00 -1.883130E+00 4.237815E+00 5.268929E+00 1.062268E+01
|
|
- 1.621610E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.6761084303E-04
|
|
in units km/s: -0.14791
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.1271088517E-04
|
|
in SI units K : -4.01378
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1521521146E-03
|
|
in units km/s: 0.33286
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.2860470258E-04
|
|
in SI units K : 9.03264
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1891726255E-03
|
|
in units km/s: 0.41385
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.3556458420E-04
|
|
in SI units K : 11.23039
|
|
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 1.463E-03
|
|
1 1 3 2.320E-03
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -3.318E-02
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 -1.463E-03
|
|
1 2 3 -2.320E-03
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 3.318E-02
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.25000
|
|
Phonon energies in Hartree :
|
|
-3.180537E-05 -1.597640E-05 3.539479E-05 4.206085E-05 8.373358E-05
|
|
8.545059E-05
|
|
Phonon frequencies in cm-1 :
|
|
- -6.980472E+00 -3.506414E+00 7.768259E+00 9.231290E+00 1.837740E+01
|
|
- 1.875424E+01
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 1.744E-03
|
|
1 1 3 3.842E-03
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -2.503E-02
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 -1.744E-03
|
|
1 2 3 -3.842E-03
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 2.503E-02
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.30000
|
|
Phonon energies in Hartree :
|
|
-3.909002E-05 -2.312978E-05 4.744042E-05 6.188195E-05 9.310706E-05
|
|
1.045824E-04
|
|
Phonon frequencies in cm-1 :
|
|
- -8.579268E+00 -5.076399E+00 1.041197E+01 1.358152E+01 2.043464E+01
|
|
- 2.295318E+01
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 1.837E-03
|
|
1 1 3 5.152E-03
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -1.770E-02
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 -1.837E-03
|
|
1 2 3 -5.152E-03
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 1.770E-02
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.35000
|
|
Phonon energies in Hartree :
|
|
-4.332324E-05 -2.958698E-05 5.939967E-05 7.979950E-05 9.693145E-05
|
|
1.168478E-04
|
|
Phonon frequencies in cm-1 :
|
|
- -9.508352E+00 -6.493591E+00 1.303672E+01 1.751397E+01 2.127399E+01
|
|
- 2.564513E+01
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 1.713E-03
|
|
1 1 3 6.154E-03
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -1.194E-02
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 -1.713E-03
|
|
1 2 3 -6.154E-03
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 1.194E-02
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.40000
|
|
Phonon energies in Hartree :
|
|
-4.468850E-05 -3.484402E-05 7.063009E-05 9.544708E-05 9.721398E-05
|
|
1.224137E-04
|
|
Phonon frequencies in cm-1 :
|
|
- -9.807992E+00 -7.647378E+00 1.550151E+01 2.094821E+01 2.133600E+01
|
|
- 2.686671E+01
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 1.452E-03
|
|
1 1 3 6.782E-03
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -8.263E-03
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 -1.452E-03
|
|
1 2 3 -6.782E-03
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 8.263E-03
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.45000
|
|
Phonon energies in Hartree :
|
|
-4.373546E-05 -3.868267E-05 8.054625E-05 9.430754E-05 1.082076E-04
|
|
1.223419E-04
|
|
Phonon frequencies in cm-1 :
|
|
- -9.598825E+00 -8.489864E+00 1.767786E+01 2.069811E+01 2.374882E+01
|
|
- 2.685094E+01
|
|
asrflag is 2
|
|
1 1 1 0.000E+00
|
|
1 1 2 1.304E-03
|
|
1 1 3 6.996E-03
|
|
2 1 1 0.000E+00
|
|
2 1 2 0.000E+00
|
|
2 1 3 -6.996E-03
|
|
3 1 1 0.000E+00
|
|
3 1 2 0.000E+00
|
|
3 1 3 0.000E+00
|
|
1 2 1 0.000E+00
|
|
1 2 2 -1.304E-03
|
|
1 2 3 -6.996E-03
|
|
2 2 1 0.000E+00
|
|
2 2 2 0.000E+00
|
|
2 2 3 6.996E-03
|
|
3 2 1 0.000E+00
|
|
3 2 2 0.000E+00
|
|
3 2 3 0.000E+00
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
|
|
Phonon energies in Hartree :
|
|
-4.149562E-05 -4.149562E-05 8.860423E-05 8.860423E-05 1.173919E-04
|
|
1.173919E-04
|
|
Phonon frequencies in cm-1 :
|
|
- -9.107235E+00 -9.107235E+00 1.944638E+01 1.944638E+01 2.576455E+01
|
|
- 2.576455E+01
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.045 and wall time 0.045 sec
|
|
|
|
anaddb : the run completed succesfully.
|