scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/tutorespfn/Refs/trf2_5.abo

1903 lines
72 KiB
Plaintext
Raw Permalink Blame History

.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 19h06 )
================================================================================
-outvars_anaddb: echo values of input variables ----------------------
Flags :
ifcflag 1
Miscellaneous information :
eivec 4
asr 1
Interatomic Force Constants Inputs :
dipdip 1
dipqua 1
quadqu 1
ifcana 0
ifcout 0
Description of grid 1 :
brav 1
ngqpt 4 4 4
nqshft 1
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
Second list of wavevector (cart. coord.) :
nph2l 1
qph2l
1.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+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 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+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
2) 0.2500000 0.2500000 0.2500000 As
DDB file with 8 blocks has been read.
================================================================================
Dielectric Tensor and Effective Charges
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 -0.022625 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.022625 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 -0.022625 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 2.116093E+00 -7.308187E-17 -7.303644E-17
1 2 -7.308187E-17 2.116093E+00 7.312730E-17
1 3 7.308187E-17 7.308187E-17 2.116093E+00
2 1 -2.116093E+00 7.308187E-17 7.303644E-17
2 2 7.308187E-17 -2.116093E+00 -7.312730E-17
2 3 -7.308187E-17 -7.308187E-17 -2.116093E+00
Now, the imaginary part of the dynamical matrix is zeroed
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.028 and twall 0.028 sec
Homogeneous q point set in the B.Z.
Grid q points : 64
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
33) 0.00000000E+00 0.00000000E+00 5.00000000E-01
34) 2.50000000E-01 0.00000000E+00 5.00000000E-01
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01
36) -2.50000000E-01 0.00000000E+00 5.00000000E-01
37) 0.00000000E+00 2.50000000E-01 5.00000000E-01
38) 2.50000000E-01 2.50000000E-01 5.00000000E-01
39) 5.00000000E-01 2.50000000E-01 5.00000000E-01
40) -2.50000000E-01 2.50000000E-01 5.00000000E-01
41) 0.00000000E+00 5.00000000E-01 5.00000000E-01
42) 2.50000000E-01 5.00000000E-01 5.00000000E-01
43) 5.00000000E-01 5.00000000E-01 5.00000000E-01
44) -2.50000000E-01 5.00000000E-01 5.00000000E-01
45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01
46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01
48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01
49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
The interatomic forces have been obtained
================================================================================
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 1.568561E-03 1.568561E-03
1.568561E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 3.442594E+02 3.442594E+02
- 3.442594E+02
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 -1.0 -1.0 1.0 -1.0 1.0 -1.0 -0.0 -0.0 -0.0 0.0 1.0 -1.0 -1.0 1.0
-0.0 -0.0 -0.0 0.0 1.0 1.0 -1.0 -1.0
Symmetry characters of vibration mode # 4
degenerate with vibration modes # 5 to 6
3.0 -1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0 0.0 -0.0 0.0 -0.0 1.0 -1.0 -1.0 1.0
0.0 0.0 -0.0 -0.0 1.0 1.0 -1.0 -1.0
Phonon wavevector (reduced coordinates) : 0.01250 0.01250 0.02500
Phonon energies in Hartree :
2.316580E-05 3.257977E-05 5.548491E-05 1.567967E-03 1.568249E-03
1.730325E-03
Phonon frequencies in cm-1 :
- 5.084305E+00 7.150432E+00 1.217753E+01 3.441289E+02 3.441908E+02
- 3.797623E+02
Speed of sound for this q and mode:
in atomic units: 0.1106439689E-02
in units km/s: 2.42055
Partial Debye temperature for this q and mode:
in atomic units: 0.6452321877E-03
in SI units K : 203.74797
Speed of sound for this q and mode:
in atomic units: 0.1556067626E-02
in units km/s: 3.40420
Partial Debye temperature for this q and mode:
in atomic units: 0.9074375483E-03
in SI units K : 286.54577
Speed of sound for this q and mode:
in atomic units: 0.2650058301E-02
in units km/s: 5.79751
Partial Debye temperature for this q and mode:
in atomic units: 0.1545409960E-02
in SI units K : 488.00129
Phonon wavevector (reduced coordinates) : 0.02500 0.02500 0.05000
Phonon energies in Hartree :
4.627287E-05 6.522889E-05 1.105374E-04 1.566226E-03 1.567313E-03
1.729558E-03
Phonon frequencies in cm-1 :
- 1.015572E+01 1.431609E+01 2.426016E+01 3.437470E+02 3.439855E+02
- 3.795940E+02
Speed of sound for this q and mode:
in atomic units: 0.1105037235E-02
in units km/s: 2.41748
Partial Debye temperature for this q and mode:
in atomic units: 0.6444143317E-03
in SI units K : 203.48971
Speed of sound for this q and mode:
in atomic units: 0.1557723966E-02
in units km/s: 3.40782
Partial Debye temperature for this q and mode:
in atomic units: 0.9084034607E-03
in SI units K : 286.85078
Speed of sound for this q and mode:
in atomic units: 0.2639731801E-02
in units km/s: 5.77492
Partial Debye temperature for this q and mode:
in atomic units: 0.1539387951E-02
in SI units K : 486.09969
Phonon wavevector (reduced coordinates) : 0.03750 0.03750 0.07500
Phonon energies in Hartree :
6.926267E-05 9.799970E-05 1.647380E-04 1.563465E-03 1.565765E-03
1.728177E-03
Phonon frequencies in cm-1 :
- 1.520140E+01 2.150845E+01 3.615582E+01 3.431410E+02 3.436457E+02
- 3.792910E+02
Speed of sound for this q and mode:
in atomic units: 0.1102702885E-02
in units km/s: 2.41237
Partial Debye temperature for this q and mode:
in atomic units: 0.6430530303E-03
in SI units K : 203.05985
Speed of sound for this q and mode:
in atomic units: 0.1560213331E-02
in units km/s: 3.41327
Partial Debye temperature for this q and mode:
in atomic units: 0.9098551610E-03
in SI units K : 287.30920
Speed of sound for this q and mode:
in atomic units: 0.2622727157E-02
in units km/s: 5.73772
Partial Debye temperature for this q and mode:
in atomic units: 0.1529471510E-02
in SI units K : 482.96833
Phonon wavevector (reduced coordinates) : 0.05000 0.05000 0.10000
Phonon energies in Hartree :
9.207703E-05 1.309122E-04 2.176927E-04 1.559878E-03 1.563619E-03
1.726039E-03
Phonon frequencies in cm-1 :
- 2.020857E+01 2.873191E+01 4.777804E+01 3.423537E+02 3.431746E+02
- 3.788217E+02
Speed of sound for this q and mode:
in atomic units: 0.1099440733E-02
in units km/s: 2.40524
Partial Debye temperature for this q and mode:
in atomic units: 0.6411506714E-03
in SI units K : 202.45913
Speed of sound for this q and mode:
in atomic units: 0.1563150301E-02
in units km/s: 3.41969
Partial Debye temperature for this q and mode:
in atomic units: 0.9115678867E-03
in SI units K : 287.85003
Speed of sound for this q and mode:
in atomic units: 0.2599348297E-02
in units km/s: 5.68657
Partial Debye temperature for this q and mode:
in atomic units: 0.1515837877E-02
in SI units K : 478.66317
Phonon wavevector (reduced coordinates) : 0.06250 0.06250 0.12500
Phonon energies in Hartree :
1.146582E-04 1.639424E-04 2.690447E-04 1.555712E-03 1.560896E-03
1.722964E-03
Phonon frequencies in cm-1 :
- 2.516456E+01 3.598119E+01 5.904848E+01 3.414393E+02 3.425770E+02
- 3.781469E+02
Speed of sound for this q and mode:
in atomic units: 0.1095255569E-02
in units km/s: 2.39608
Partial Debye temperature for this q and mode:
in atomic units: 0.6387100482E-03
in SI units K : 201.68844
Speed of sound for this q and mode:
in atomic units: 0.1566035937E-02
in units km/s: 3.42600
Partial Debye temperature for this q and mode:
in atomic units: 0.9132506759E-03
in SI units K : 288.38141
Speed of sound for this q and mode:
in atomic units: 0.2570010331E-02
in units km/s: 5.62239
Partial Debye temperature for this q and mode:
in atomic units: 0.1498729127E-02
in SI units K : 473.26067
Phonon wavevector (reduced coordinates) : 0.07500 0.07500 0.15000
Phonon energies in Hartree :
1.369487E-04 1.970145E-04 3.184843E-04 1.551239E-03 1.557624E-03
1.718755E-03
Phonon frequencies in cm-1 :
- 3.005676E+01 4.323968E+01 6.989923E+01 3.404576E+02 3.418589E+02
- 3.772231E+02
Speed of sound for this q and mode:
in atomic units: 0.1090152053E-02
in units km/s: 2.38492
Partial Debye temperature for this q and mode:
in atomic units: 0.6357338778E-03
in SI units K : 200.74864
Speed of sound for this q and mode:
in atomic units: 0.1568293844E-02
in units km/s: 3.43094
Partial Debye temperature for this q and mode:
in atomic units: 0.9145673988E-03
in SI units K : 288.79720
Speed of sound for this q and mode:
in atomic units: 0.2535229712E-02
in units km/s: 5.54630
Partial Debye temperature for this q and mode:
in atomic units: 0.1478446435E-02
in SI units K : 466.85591
Phonon wavevector (reduced coordinates) : 0.08750 0.08750 0.17500
Phonon energies in Hartree :
1.588914E-04 2.299993E-04 3.657586E-04 1.546734E-03 1.553836E-03
1.713215E-03
Phonon frequencies in cm-1 :
- 3.487263E+01 5.047901E+01 8.027474E+01 3.394690E+02 3.410277E+02
- 3.760073E+02
Speed of sound for this q and mode:
in atomic units: 0.1084133823E-02
in units km/s: 2.37175
Partial Debye temperature for this q and mode:
in atomic units: 0.6322242826E-03
in SI units K : 199.64040
Speed of sound for this q and mode:
in atomic units: 0.1569310785E-02
in units km/s: 3.43317
Partial Debye temperature for this q and mode:
in atomic units: 0.9151604388E-03
in SI units K : 288.98447
Speed of sound for this q and mode:
in atomic units: 0.2495611898E-02
in units km/s: 5.45963
Partial Debye temperature for this q and mode:
in atomic units: 0.1455342881E-02
in SI units K : 459.56039
Phonon wavevector (reduced coordinates) : 0.10000 0.10000 0.20000
Phonon energies in Hartree :
1.804292E-04 2.627169E-04 4.106775E-04 1.542443E-03 1.549574E-03
1.706173E-03
Phonon frequencies in cm-1 :
- 3.959964E+01 5.765971E+01 9.013329E+01 3.385272E+02 3.400921E+02
- 3.744616E+02
Speed of sound for this q and mode:
in atomic units: 0.1077202644E-02
in units km/s: 2.35659
Partial Debye temperature for this q and mode:
in atomic units: 0.6281822911E-03
in SI units K : 198.36404
Speed of sound for this q and mode:
in atomic units: 0.1568478651E-02
in units km/s: 3.43135
Partial Debye temperature for this q and mode:
in atomic units: 0.9146751708E-03
in SI units K : 288.83123
Speed of sound for this q and mode:
in atomic units: 0.2451836134E-02
in units km/s: 5.36386
Partial Debye temperature for this q and mode:
in atomic units: 0.1429814575E-02
in SI units K : 451.49920
Phonon wavevector (reduced coordinates) : 0.11250 0.11250 0.22500
Phonon energies in Hartree :
2.015046E-04 2.949453E-04 4.531181E-04 1.538555E-03 1.544881E-03
1.697502E-03
Phonon frequencies in cm-1 :
- 4.422515E+01 6.473302E+01 9.944793E+01 3.376737E+02 3.390622E+02
- 3.725585E+02
Phonon wavevector (reduced coordinates) : 0.12500 0.12500 0.25000
Phonon energies in Hartree :
2.220594E-04 3.264323E-04 4.930257E-04 1.535174E-03 1.539809E-03
1.687144E-03
Phonon frequencies in cm-1 :
- 4.873640E+01 7.164360E+01 1.082066E+02 3.369318E+02 3.379489E+02
- 3.702854E+02
Phonon wavevector (reduced coordinates) : 0.13750 0.13750 0.27500
Phonon energies in Hartree :
2.420342E-04 3.569111E-04 5.304099E-04 1.532299E-03 1.534412E-03
1.675138E-03
Phonon frequencies in cm-1 :
- 5.312037E+01 7.833294E+01 1.164115E+02 3.363007E+02 3.367645E+02
- 3.676503E+02
Phonon wavevector (reduced coordinates) : 0.15000 0.15000 0.30000
Phonon energies in Hartree :
2.613686E-04 3.861184E-04 5.653369E-04 1.528750E-03 1.529796E-03
1.661641E-03
Phonon frequencies in cm-1 :
- 5.736378E+01 8.474318E+01 1.240771E+02 3.355219E+02 3.357515E+02
- 3.646880E+02
Phonon wavevector (reduced coordinates) : 0.16250 0.16250 0.32500
Phonon energies in Hartree :
2.800004E-04 4.138114E-04 5.979154E-04 1.522885E-03 1.527381E-03
1.646966E-03
Phonon frequencies in cm-1 :
- 6.145298E+01 9.082110E+01 1.312273E+02 3.342345E+02 3.352214E+02
- 3.614673E+02
Phonon wavevector (reduced coordinates) : 0.17500 0.17500 0.35000
Phonon energies in Hartree :
2.978662E-04 4.397860E-04 6.282791E-04 1.516879E-03 1.524593E-03
1.631622E-03
Phonon frequencies in cm-1 :
- 6.537407E+01 9.652187E+01 1.378913E+02 3.329164E+02 3.346095E+02
- 3.580997E+02
Phonon wavevector (reduced coordinates) : 0.18750 0.18750 0.37500
Phonon energies in Hartree :
3.149015E-04 4.638913E-04 6.565665E-04 1.510796E-03 1.520775E-03
1.616356E-03
Phonon frequencies in cm-1 :
- 6.911288E+01 1.018124E+02 1.440997E+02 3.315815E+02 3.337716E+02
- 3.547490E+02
Phonon wavevector (reduced coordinates) : 0.20000 0.20000 0.40000
Phonon energies in Hartree :
3.310412E-04 4.860410E-04 6.828996E-04 1.504699E-03 1.515113E-03
1.602131E-03
Phonon frequencies in cm-1 :
- 7.265515E+01 1.066737E+02 1.498791E+02 3.302434E+02 3.325289E+02
- 3.516272E+02
Phonon wavevector (reduced coordinates) : 0.21250 0.21250 0.42500
Phonon energies in Hartree :
3.462209E-04 5.062186E-04 7.073676E-04 1.498648E-03 1.506856E-03
1.589934E-03
Phonon frequencies in cm-1 :
- 7.598671E+01 1.111021E+02 1.552492E+02 3.289152E+02 3.307168E+02
- 3.489501E+02
Phonon wavevector (reduced coordinates) : 0.22500 0.22500 0.45000
Phonon energies in Hartree :
3.603777E-04 5.244760E-04 7.300141E-04 1.492697E-03 1.495773E-03
1.580324E-03
Phonon frequencies in cm-1 :
- 7.909376E+01 1.151092E+02 1.602196E+02 3.276092E+02 3.282842E+02
- 3.468410E+02
Phonon wavevector (reduced coordinates) : 0.23750 0.23750 0.47500
Phonon energies in Hartree :
3.734516E-04 5.409227E-04 7.508339E-04 1.482446E-03 1.486899E-03
1.573148E-03
Phonon frequencies in cm-1 :
- 8.196315E+01 1.187188E+02 1.647890E+02 3.253592E+02 3.263365E+02
- 3.452661E+02
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.50000
Phonon energies in Hartree :
3.853878E-04 5.557042E-04 7.697782E-04 1.468005E-03 1.481296E-03
1.567803E-03
Phonon frequencies in cm-1 :
- 8.458284E+01 1.219630E+02 1.689468E+02 3.221898E+02 3.251070E+02
- 3.440930E+02
Phonon wavevector (reduced coordinates) : 0.26250 0.26250 0.52500
Phonon energies in Hartree :
3.961379E-04 5.689676E-04 7.867709E-04 1.453636E-03 1.475929E-03
1.563711E-03
Phonon frequencies in cm-1 :
- 8.694223E+01 1.248740E+02 1.726763E+02 3.190363E+02 3.239289E+02
- 3.431949E+02
Phonon wavevector (reduced coordinates) : 0.27500 0.27500 0.55000
Phonon energies in Hartree :
4.056628E-04 5.808152E-04 8.017371E-04 1.440328E-03 1.470827E-03
1.560547E-03
Phonon frequencies in cm-1 :
- 8.903269E+01 1.274742E+02 1.759610E+02 3.161155E+02 3.228092E+02
- 3.425006E+02
Phonon wavevector (reduced coordinates) : 0.28750 0.28750 0.57500
Phonon energies in Hartree :
4.139342E-04 5.912478E-04 8.146454E-04 1.428824E-03 1.466015E-03
1.558249E-03
Phonon frequencies in cm-1 :
- 9.084805E+01 1.297639E+02 1.787940E+02 3.135905E+02 3.217531E+02
- 3.419961E+02
Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.60000
Phonon energies in Hartree :
4.209375E-04 6.001067E-04 8.255614E-04 1.419638E-03 1.461510E-03
1.556950E-03
Phonon frequencies in cm-1 :
- 9.238510E+01 1.317082E+02 1.811898E+02 3.115746E+02 3.207644E+02
- 3.417111E+02
Phonon wavevector (reduced coordinates) : 0.31250 0.31250 0.62500
Phonon energies in Hartree :
4.266740E-04 6.070308E-04 8.347021E-04 1.413063E-03 1.457324E-03
1.556918E-03
Phonon frequencies in cm-1 :
- 9.364411E+01 1.332279E+02 1.831959E+02 3.101316E+02 3.198456E+02
- 3.417041E+02
Phonon wavevector (reduced coordinates) : 0.32500 0.32500 0.65000
Phonon energies in Hartree :
4.311632E-04 6.114532E-04 8.424690E-04 1.409159E-03 1.453462E-03
1.558497E-03
Phonon frequencies in cm-1 :
- 9.462938E+01 1.341985E+02 1.849006E+02 3.092746E+02 3.189980E+02
- 3.420505E+02
Phonon wavevector (reduced coordinates) : 0.33750 0.33750 0.67500
Phonon energies in Hartree :
4.344451E-04 6.126676E-04 8.494253E-04 1.407744E-03 1.449925E-03
1.562060E-03
Phonon frequencies in cm-1 :
- 9.534969E+01 1.344650E+02 1.864273E+02 3.089641E+02 3.182217E+02
- 3.428325E+02
Phonon wavevector (reduced coordinates) : 0.35000 0.35000 0.70000
Phonon energies in Hartree :
4.365823E-04 6.099781E-04 8.561937E-04 1.408412E-03 1.446710E-03
1.567955E-03
Phonon frequencies in cm-1 :
- 9.581874E+01 1.338747E+02 1.879128E+02 3.091106E+02 3.175161E+02
- 3.441263E+02
Phonon wavevector (reduced coordinates) : 0.36250 0.36250 0.72500
Phonon energies in Hartree :
4.376607E-04 6.029010E-04 8.632960E-04 1.410589E-03 1.443811E-03
1.576433E-03
Phonon frequencies in cm-1 :
- 9.605543E+01 1.323215E+02 1.894716E+02 3.095885E+02 3.168798E+02
- 3.459872E+02
Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.75000
Phonon energies in Hartree :
4.377909E-04 5.913355E-04 8.710115E-04 1.413638E-03 1.441220E-03
1.587566E-03
Phonon frequencies in cm-1 :
- 9.608400E+01 1.297831E+02 1.911649E+02 3.102577E+02 3.163112E+02
- 3.484305E+02
Phonon wavevector (reduced coordinates) : 0.38750 0.38750 0.77500
Phonon energies in Hartree :
4.371071E-04 5.756223E-04 8.793322E-04 1.416976E-03 1.438926E-03
1.601166E-03
Phonon frequencies in cm-1 :
- 9.593393E+01 1.263345E+02 1.929911E+02 3.109903E+02 3.158078E+02
- 3.514153E+02
Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.80000
Phonon energies in Hartree :
4.357655E-04 5.564874E-04 8.880242E-04 1.420162E-03 1.436919E-03
1.616758E-03
Phonon frequencies in cm-1 :
- 9.563948E+01 1.221349E+02 1.948988E+02 3.116894E+02 3.153673E+02
- 3.548375E+02
Phonon wavevector (reduced coordinates) : 0.41250 0.41250 0.82500
Phonon energies in Hartree :
4.339408E-04 5.349332E-04 8.967355E-04 1.422930E-03 1.435186E-03
1.633613E-03
Phonon frequencies in cm-1 :
- 9.523900E+01 1.174043E+02 1.968107E+02 3.122970E+02 3.149869E+02
- 3.585367E+02
Phonon wavevector (reduced coordinates) : 0.42500 0.42500 0.85000
Phonon energies in Hartree :
4.318205E-04 5.121409E-04 9.050886E-04 1.425168E-03 1.433715E-03
1.650830E-03
Phonon frequencies in cm-1 :
- 9.477365E+01 1.124019E+02 1.986440E+02 3.127881E+02 3.146641E+02
- 3.623154E+02
Phonon wavevector (reduced coordinates) : 0.43750 0.43750 0.87500
Phonon energies in Hartree :
4.295980E-04 4.894051E-04 9.127360E-04 1.426870E-03 1.432494E-03
1.667441E-03
Phonon frequencies in cm-1 :
- 9.428585E+01 1.074120E+02 2.003224E+02 3.131618E+02 3.143962E+02
- 3.659610E+02
Phonon wavevector (reduced coordinates) : 0.45000 0.45000 0.90000
Phonon energies in Hartree :
4.274630E-04 4.680902E-04 9.193830E-04 1.428094E-03 1.431513E-03
1.682503E-03
Phonon frequencies in cm-1 :
- 9.381729E+01 1.027339E+02 2.017812E+02 3.134304E+02 3.141808E+02
- 3.692667E+02
Phonon wavevector (reduced coordinates) : 0.46250 0.46250 0.92500
Phonon energies in Hartree :
4.255920E-04 4.495789E-04 9.247927E-04 1.428923E-03 1.430761E-03
1.695169E-03
Phonon frequencies in cm-1 :
- 9.340664E+01 9.867117E+01 2.029685E+02 3.136123E+02 3.140157E+02
- 3.720466E+02
Phonon wavevector (reduced coordinates) : 0.47500 0.47500 0.95000
Phonon energies in Hartree :
4.241365E-04 4.351881E-04 9.287844E-04 1.429441E-03 1.430229E-03
1.704740E-03
Phonon frequencies in cm-1 :
- 9.308721E+01 9.551274E+01 2.038446E+02 3.137260E+02 3.138991E+02
- 3.741471E+02
Phonon wavevector (reduced coordinates) : 0.48750 0.48750 0.97500
Phonon energies in Hartree :
4.232138E-04 4.260388E-04 9.312302E-04 1.429721E-03 1.429913E-03
1.710695E-03
Phonon frequencies in cm-1 :
- 9.288469E+01 9.350471E+01 2.043814E+02 3.137874E+02 3.138297E+02
- 3.754542E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 1.00000
Phonon energies in Hartree :
4.228977E-04 4.228977E-04 9.320539E-04 1.429808E-03 1.429808E-03
1.712716E-03
Phonon frequencies in cm-1 :
- 9.281533E+01 9.281533E+01 2.045622E+02 3.138067E+02 3.138067E+02
- 3.758978E+02
Phonon wavevector (reduced coordinates) : 0.51786 0.51786 1.00000
Phonon energies in Hartree :
4.230462E-04 4.230462E-04 9.304429E-04 1.429682E-03 1.429682E-03
1.712710E-03
Phonon frequencies in cm-1 :
- 9.284791E+01 9.284791E+01 2.042086E+02 3.137790E+02 3.137790E+02
- 3.758964E+02
Phonon wavevector (reduced coordinates) : 0.53571 0.53571 1.00000
Phonon energies in Hartree :
4.234524E-04 4.234524E-04 9.256207E-04 1.429337E-03 1.429337E-03
1.712701E-03
Phonon frequencies in cm-1 :
- 9.293705E+01 9.293705E+01 2.031503E+02 3.137032E+02 3.137032E+02
- 3.758945E+02
Phonon wavevector (reduced coordinates) : 0.55357 0.55357 1.00000
Phonon energies in Hartree :
4.240004E-04 4.240004E-04 9.176193E-04 1.428871E-03 1.428871E-03
1.712714E-03
Phonon frequencies in cm-1 :
- 9.305733E+01 9.305733E+01 2.013942E+02 3.136010E+02 3.136010E+02
- 3.758974E+02
Phonon wavevector (reduced coordinates) : 0.57143 0.57143 1.00000
Phonon energies in Hartree :
4.245045E-04 4.245045E-04 9.064927E-04 1.428440E-03 1.428440E-03
1.712788E-03
Phonon frequencies in cm-1 :
- 9.316797E+01 9.316797E+01 1.989522E+02 3.135064E+02 3.135064E+02
- 3.759136E+02
Phonon wavevector (reduced coordinates) : 0.58929 0.58929 1.00000
Phonon energies in Hartree :
4.247193E-04 4.247193E-04 8.923170E-04 1.428246E-03 1.428246E-03
1.712969E-03
Phonon frequencies in cm-1 :
- 9.321512E+01 9.321512E+01 1.958409E+02 3.134637E+02 3.134637E+02
- 3.759532E+02
Phonon wavevector (reduced coordinates) : 0.60714 0.60714 1.00000
Phonon energies in Hartree :
4.243547E-04 4.243547E-04 8.751894E-04 1.428519E-03 1.428519E-03
1.713303E-03
Phonon frequencies in cm-1 :
- 9.313510E+01 9.313510E+01 1.920819E+02 3.135237E+02 3.135237E+02
- 3.760266E+02
Phonon wavevector (reduced coordinates) : 0.62500 0.62500 1.00000
Phonon energies in Hartree :
4.230935E-04 4.230935E-04 8.552274E-04 1.429502E-03 1.429502E-03
1.713833E-03
Phonon frequencies in cm-1 :
- 9.285829E+01 9.285829E+01 1.877007E+02 3.137395E+02 3.137395E+02
- 3.761430E+02
Phonon wavevector (reduced coordinates) : 0.64286 0.64286 1.00000
Phonon energies in Hartree :
4.206121E-04 4.206121E-04 8.325650E-04 1.431424E-03 1.431424E-03
1.714590E-03
Phonon frequencies in cm-1 :
- 9.231369E+01 9.231369E+01 1.827269E+02 3.141612E+02 3.141612E+02
- 3.763090E+02
Phonon wavevector (reduced coordinates) : 0.66071 0.66071 1.00000
Phonon energies in Hartree :
4.166022E-04 4.166022E-04 8.073486E-04 1.434477E-03 1.434477E-03
1.715587E-03
Phonon frequencies in cm-1 :
- 9.143361E+01 9.143361E+01 1.771925E+02 3.148313E+02 3.148313E+02
- 3.765277E+02
Phonon wavevector (reduced coordinates) : 0.67857 0.67857 1.00000
Phonon energies in Hartree :
4.107909E-04 4.107909E-04 7.797309E-04 1.438799E-03 1.438799E-03
1.716819E-03
Phonon frequencies in cm-1 :
- 9.015818E+01 9.015818E+01 1.711312E+02 3.157798E+02 3.157798E+02
- 3.767982E+02
Phonon wavevector (reduced coordinates) : 0.69643 0.69643 1.00000
Phonon energies in Hartree :
4.029587E-04 4.029587E-04 7.498652E-04 1.444451E-03 1.444451E-03
1.718262E-03
Phonon frequencies in cm-1 :
- 8.843921E+01 8.843921E+01 1.645764E+02 3.170204E+02 3.170204E+02
- 3.771149E+02
Phonon wavevector (reduced coordinates) : 0.71429 0.71429 1.00000
Phonon energies in Hartree :
3.929509E-04 3.929509E-04 7.178987E-04 1.451415E-03 1.451415E-03
1.719871E-03
Phonon frequencies in cm-1 :
- 8.624276E+01 8.624276E+01 1.575605E+02 3.185487E+02 3.185487E+02
- 3.774681E+02
Phonon wavevector (reduced coordinates) : 0.73214 0.73214 1.00000
Phonon energies in Hartree :
3.806838E-04 3.806838E-04 6.839670E-04 1.459584E-03 1.459584E-03
1.721587E-03
Phonon frequencies in cm-1 :
- 8.355044E+01 8.355044E+01 1.501134E+02 3.203417E+02 3.203417E+02
- 3.778446E+02
Phonon wavevector (reduced coordinates) : 0.75000 0.75000 1.00000
Phonon energies in Hartree :
3.661433E-04 3.661433E-04 6.481909E-04 1.468779E-03 1.468779E-03
1.723338E-03
Phonon frequencies in cm-1 :
- 8.035917E+01 8.035917E+01 1.422615E+02 3.223597E+02 3.223597E+02
- 3.782289E+02
Phonon wavevector (reduced coordinates) : 0.76786 0.76786 1.00000
Phonon energies in Hartree :
3.493782E-04 3.493782E-04 6.106737E-04 1.478756E-03 1.478756E-03
1.725047E-03
Phonon frequencies in cm-1 :
- 7.667965E+01 7.667965E+01 1.340274E+02 3.245494E+02 3.245494E+02
- 3.786041E+02
Phonon wavevector (reduced coordinates) : 0.78571 0.78571 1.00000
Phonon energies in Hartree :
3.304894E-04 3.304894E-04 5.715015E-04 1.489232E-03 1.489232E-03
1.726641E-03
Phonon frequencies in cm-1 :
- 7.253404E+01 7.253404E+01 1.254301E+02 3.268486E+02 3.268486E+02
- 3.789538E+02
Phonon wavevector (reduced coordinates) : 0.80357 0.80357 1.00000
Phonon energies in Hartree :
3.096176E-04 3.096176E-04 5.307458E-04 1.499903E-03 1.499903E-03
1.728052E-03
Phonon frequencies in cm-1 :
- 6.795322E+01 6.795322E+01 1.164852E+02 3.291907E+02 3.291907E+02
- 3.792636E+02
Phonon wavevector (reduced coordinates) : 0.82143 0.82143 1.00000
Phonon energies in Hartree :
2.869305E-04 2.869305E-04 4.884671E-04 1.510470E-03 1.510470E-03
1.729230E-03
Phonon frequencies in cm-1 :
- 6.297396E+01 6.297396E+01 1.072061E+02 3.315099E+02 3.315099E+02
- 3.795221E+02
Phonon wavevector (reduced coordinates) : 0.83929 0.83929 1.00000
Phonon energies in Hartree :
2.626111E-04 2.626111E-04 4.447212E-04 1.520653E-03 1.520653E-03
1.730143E-03
Phonon frequencies in cm-1 :
- 5.763647E+01 5.763647E+01 9.760501E+01 3.337448E+02 3.337448E+02
- 3.797224E+02
Speed of sound for this q and mode:
in atomic units: 0.1379634616E-02
in units km/s: 3.01821
Partial Debye temperature for this q and mode:
in atomic units: 0.8045487440E-03
in SI units K : 254.05610
Speed of sound for this q and mode:
in atomic units: 0.1379634616E-02
in units km/s: 3.01821
Partial Debye temperature for this q and mode:
in atomic units: 0.8045487440E-03
in SI units K : 254.05610
Speed of sound for this q and mode:
in atomic units: 0.2336354954E-02
in units km/s: 5.11122
Partial Debye temperature for this q and mode:
in atomic units: 0.1362470484E-02
in SI units K : 430.23364
Phonon wavevector (reduced coordinates) : 0.85714 0.85714 1.00000
Phonon energies in Hartree :
2.368491E-04 2.368491E-04 3.995652E-04 1.530207E-03 1.530207E-03
1.730780E-03
Phonon frequencies in cm-1 :
- 5.198236E+01 5.198236E+01 8.769443E+01 3.358416E+02 3.358416E+02
- 3.798624E+02
Speed of sound for this q and mode:
in atomic units: 0.1399829761E-02
in units km/s: 3.06240
Partial Debye temperature for this q and mode:
in atomic units: 0.8163257592E-03
in SI units K : 257.77498
Speed of sound for this q and mode:
in atomic units: 0.1399829761E-02
in units km/s: 3.06240
Partial Debye temperature for this q and mode:
in atomic units: 0.8163257592E-03
in SI units K : 257.77498
Speed of sound for this q and mode:
in atomic units: 0.2361518005E-02
in units km/s: 5.16627
Partial Debye temperature for this q and mode:
in atomic units: 0.1377144587E-02
in SI units K : 434.86735
Phonon wavevector (reduced coordinates) : 0.87500 0.87500 1.00000
Phonon energies in Hartree :
2.098333E-04 2.098333E-04 3.530658E-04 1.538930E-03 1.538930E-03
1.731157E-03
Phonon frequencies in cm-1 :
- 4.605310E+01 4.605310E+01 7.748899E+01 3.377560E+02 3.377560E+02
- 3.799450E+02
Speed of sound for this q and mode:
in atomic units: 0.1417326816E-02
in units km/s: 3.10067
Partial Debye temperature for this q and mode:
in atomic units: 0.8265293553E-03
in SI units K : 260.99702
Speed of sound for this q and mode:
in atomic units: 0.1417326816E-02
in units km/s: 3.10067
Partial Debye temperature for this q and mode:
in atomic units: 0.8265293553E-03
in SI units K : 260.99702
Speed of sound for this q and mode:
in atomic units: 0.2384795643E-02
in units km/s: 5.21720
Partial Debye temperature for this q and mode:
in atomic units: 0.1390719192E-02
in SI units K : 439.15387
Phonon wavevector (reduced coordinates) : 0.89286 0.89286 1.00000
Phonon energies in Hartree :
1.817476E-04 1.817476E-04 3.053053E-04 1.546667E-03 1.546667E-03
1.731306E-03
Phonon frequencies in cm-1 :
- 3.988899E+01 3.988899E+01 6.700677E+01 3.394542E+02 3.394542E+02
- 3.799778E+02
Speed of sound for this q and mode:
in atomic units: 0.1432224180E-02
in units km/s: 3.13326
Partial Debye temperature for this q and mode:
in atomic units: 0.8352169131E-03
in SI units K : 263.74033
Speed of sound for this q and mode:
in atomic units: 0.1432224180E-02
in units km/s: 3.13326
Partial Debye temperature for this q and mode:
in atomic units: 0.8352169131E-03
in SI units K : 263.74033
Speed of sound for this q and mode:
in atomic units: 0.2405894767E-02
in units km/s: 5.26335
Partial Debye temperature for this q and mode:
in atomic units: 0.1403023373E-02
in SI units K : 443.03921
Phonon wavevector (reduced coordinates) : 0.91071 0.91071 1.00000
Phonon energies in Hartree :
1.527676E-04 1.527676E-04 2.563882E-04 1.553310E-03 1.553310E-03
1.731279E-03
Phonon frequencies in cm-1 :
- 3.352861E+01 3.352861E+01 5.627071E+01 3.409121E+02 3.409121E+02
- 3.799718E+02
Speed of sound for this q and mode:
in atomic units: 0.1444623642E-02
in units km/s: 3.16039
Partial Debye temperature for this q and mode:
in atomic units: 0.8424477921E-03
in SI units K : 266.02366
Speed of sound for this q and mode:
in atomic units: 0.1444623642E-02
in units km/s: 3.16039
Partial Debye temperature for this q and mode:
in atomic units: 0.8424477921E-03
in SI units K : 266.02366
Speed of sound for this q and mode:
in atomic units: 0.2424496693E-02
in units km/s: 5.30405
Partial Debye temperature for this q and mode:
in atomic units: 0.1413871286E-02
in SI units K : 446.46471
Phonon wavevector (reduced coordinates) : 0.92857 0.92857 1.00000
Phonon energies in Hartree :
1.230599E-04 1.230599E-04 2.064456E-04 1.558788E-03 1.558788E-03
1.731136E-03
Phonon frequencies in cm-1 :
- 2.700853E+01 2.700853E+01 4.530956E+01 3.421144E+02 3.421144E+02
- 3.799404E+02
Speed of sound for this q and mode:
in atomic units: 0.1454621849E-02
in units km/s: 3.18226
Partial Debye temperature for this q and mode:
in atomic units: 0.8482783543E-03
in SI units K : 267.86480
Speed of sound for this q and mode:
in atomic units: 0.1454621849E-02
in units km/s: 3.18226
Partial Debye temperature for this q and mode:
in atomic units: 0.8482783543E-03
in SI units K : 267.86480
Speed of sound for this q and mode:
in atomic units: 0.2440276781E-02
in units km/s: 5.33857
Partial Debye temperature for this q and mode:
in atomic units: 0.1423073614E-02
in SI units K : 449.37057
Phonon wavevector (reduced coordinates) : 0.94643 0.94643 1.00000
Phonon energies in Hartree :
9.278236E-05 9.278236E-05 1.556368E-04 1.563063E-03 1.563063E-03
1.730940E-03
Phonon frequencies in cm-1 :
- 2.036337E+01 2.036337E+01 3.415833E+01 3.430527E+02 3.430527E+02
- 3.798975E+02
Speed of sound for this q and mode:
in atomic units: 0.1462304071E-02
in units km/s: 3.19907
Partial Debye temperature for this q and mode:
in atomic units: 0.8527583245E-03
in SI units K : 269.27946
Speed of sound for this q and mode:
in atomic units: 0.1462304071E-02
in units km/s: 3.19907
Partial Debye temperature for this q and mode:
in atomic units: 0.8527583245E-03
in SI units K : 269.27946
Speed of sound for this q and mode:
in atomic units: 0.2452926480E-02
in units km/s: 5.36625
Partial Debye temperature for this q and mode:
in atomic units: 0.1430450422E-02
in SI units K : 451.69998
Phonon wavevector (reduced coordinates) : 0.96429 0.96429 1.00000
Phonon energies in Hartree :
6.208484E-05 6.208484E-05 1.041491E-04 1.566119E-03 1.566119E-03
1.730752E-03
Phonon frequencies in cm-1 :
- 1.362605E+01 1.362605E+01 2.285809E+01 3.437233E+02 3.437233E+02
- 3.798561E+02
Speed of sound for this q and mode:
in atomic units: 0.1467739909E-02
in units km/s: 3.21096
Partial Debye temperature for this q and mode:
in atomic units: 0.8559282915E-03
in SI units K : 270.28046
Speed of sound for this q and mode:
in atomic units: 0.1467739909E-02
in units km/s: 3.21096
Partial Debye temperature for this q and mode:
in atomic units: 0.8559282915E-03
in SI units K : 270.28046
Speed of sound for this q and mode:
in atomic units: 0.2462175931E-02
in units km/s: 5.38648
Partial Debye temperature for this q and mode:
in atomic units: 0.1435844338E-02
in SI units K : 453.40324
Phonon wavevector (reduced coordinates) : 0.98214 0.98214 1.00000
Phonon energies in Hartree :
3.111096E-05 3.111096E-05 5.219381E-05 1.567951E-03 1.567951E-03
1.730618E-03
Phonon frequencies in cm-1 :
- 6.828066E+00 6.828066E+00 1.145522E+01 3.441254E+02 3.441254E+02
- 3.798267E+02
Speed of sound for this q and mode:
in atomic units: 0.1470980572E-02
in units km/s: 3.21805
Partial Debye temperature for this q and mode:
in atomic units: 0.8578181192E-03
in SI units K : 270.87722
Speed of sound for this q and mode:
in atomic units: 0.1470980572E-02
in units km/s: 3.21805
Partial Debye temperature for this q and mode:
in atomic units: 0.8578181192E-03
in SI units K : 270.87722
Speed of sound for this q and mode:
in atomic units: 0.2467814909E-02
in units km/s: 5.39882
Partial Debye temperature for this q and mode:
in atomic units: 0.1439132769E-02
in SI units K : 454.44165
Phonon wavevector (reduced coordinates) : 1.00000 1.00000 1.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 1.568561E-03 1.568561E-03
1.568561E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 3.442594E+02 3.442594E+02
- 3.442594E+02
Phonon wavevector (reduced coordinates) : 0.97917 0.97917 0.97917
Phonon energies in Hartree :
2.648157E-05 2.648157E-05 5.921861E-05 1.568137E-03 1.568137E-03
1.730216E-03
Phonon frequencies in cm-1 :
- 5.812033E+00 5.812033E+00 1.299698E+01 3.441663E+02 3.441663E+02
- 3.797385E+02
Speed of sound for this q and mode:
in atomic units: 0.1239252722E-02
in units km/s: 2.71110
Partial Debye temperature for this q and mode:
in atomic units: 0.7226835344E-03
in SI units K : 228.20514
Speed of sound for this q and mode:
in atomic units: 0.1239252722E-02
in units km/s: 2.71110
Partial Debye temperature for this q and mode:
in atomic units: 0.7226835344E-03
in SI units K : 228.20514
Speed of sound for this q and mode:
in atomic units: 0.2771241018E-02
in units km/s: 6.06262
Partial Debye temperature for this q and mode:
in atomic units: 0.1616078963E-02
in SI units K : 510.31677
Phonon wavevector (reduced coordinates) : 0.95833 0.95833 0.95833
Phonon energies in Hartree :
5.278700E-05 5.278700E-05 1.181587E-04 1.566876E-03 1.566876E-03
1.729154E-03
Phonon frequencies in cm-1 :
- 1.158541E+01 1.158541E+01 2.593284E+01 3.438896E+02 3.438896E+02
- 3.795055E+02
Speed of sound for this q and mode:
in atomic units: 0.1235131292E-02
in units km/s: 2.70209
Partial Debye temperature for this q and mode:
in atomic units: 0.7202800786E-03
in SI units K : 227.44619
Speed of sound for this q and mode:
in atomic units: 0.1235131292E-02
in units km/s: 2.70209
Partial Debye temperature for this q and mode:
in atomic units: 0.7202800786E-03
in SI units K : 227.44619
Speed of sound for this q and mode:
in atomic units: 0.2764724261E-02
in units km/s: 6.04836
Partial Debye temperature for this q and mode:
in atomic units: 0.1612278646E-02
in SI units K : 509.11673
Phonon wavevector (reduced coordinates) : 0.93750 0.93750 0.93750
Phonon energies in Hartree :
7.873825E-05 7.873825E-05 1.765462E-04 1.564813E-03 1.564813E-03
1.727379E-03
Phonon frequencies in cm-1 :
- 1.728105E+01 1.728105E+01 3.874741E+01 3.434368E+02 3.434368E+02
- 3.791159E+02
Speed of sound for this q and mode:
in atomic units: 0.1228232571E-02
in units km/s: 2.68699
Partial Debye temperature for this q and mode:
in atomic units: 0.7162570153E-03
in SI units K : 226.17581
Speed of sound for this q and mode:
in atomic units: 0.1228232571E-02
in units km/s: 2.68699
Partial Debye temperature for this q and mode:
in atomic units: 0.7162570153E-03
in SI units K : 226.17581
Speed of sound for this q and mode:
in atomic units: 0.2753932320E-02
in units km/s: 6.02475
Partial Debye temperature for this q and mode:
in atomic units: 0.1605985210E-02
in SI units K : 507.12942
Phonon wavevector (reduced coordinates) : 0.91667 0.91667 0.91667
Phonon energies in Hartree :
1.041538E-04 1.041538E-04 2.341159E-04 1.562006E-03 1.562006E-03
1.724885E-03
Phonon frequencies in cm-1 :
- 2.285911E+01 2.285911E+01 5.138249E+01 3.428207E+02 3.428207E+02
- 3.785685E+02
Speed of sound for this q and mode:
in atomic units: 0.1218515936E-02
in units km/s: 2.66574
Partial Debye temperature for this q and mode:
in atomic units: 0.7105906552E-03
in SI units K : 224.38652
Speed of sound for this q and mode:
in atomic units: 0.1218515936E-02
in units km/s: 2.66574
Partial Debye temperature for this q and mode:
in atomic units: 0.7105906552E-03
in SI units K : 224.38652
Speed of sound for this q and mode:
in atomic units: 0.2738968061E-02
in units km/s: 5.99202
Partial Debye temperature for this q and mode:
in atomic units: 0.1597258642E-02
in SI units K : 504.37379
Phonon wavevector (reduced coordinates) : 0.89583 0.89583 0.89583
Phonon energies in Hartree :
1.288477E-04 1.288477E-04 2.906153E-04 1.558536E-03 1.558536E-03
1.721667E-03
Phonon frequencies in cm-1 :
- 2.827881E+01 2.827881E+01 6.378268E+01 3.420592E+02 3.420592E+02
- 3.778623E+02
Speed of sound for this q and mode:
in atomic units: 0.1205932332E-02
in units km/s: 2.63821
Partial Debye temperature for this q and mode:
in atomic units: 0.7032523911E-03
in SI units K : 222.06928
Speed of sound for this q and mode:
in atomic units: 0.1205932332E-02
in units km/s: 2.63821
Partial Debye temperature for this q and mode:
in atomic units: 0.7032523911E-03
in SI units K : 222.06928
Speed of sound for this q and mode:
in atomic units: 0.2719972848E-02
in units km/s: 5.95046
Partial Debye temperature for this q and mode:
in atomic units: 0.1586181379E-02
in SI units K : 500.87587
Phonon wavevector (reduced coordinates) : 0.87500 0.87500 0.87500
Phonon energies in Hartree :
1.526299E-04 1.526299E-04 3.458087E-04 1.554509E-03 1.554509E-03
1.717727E-03
Phonon frequencies in cm-1 :
- 3.349840E+01 3.349840E+01 7.589623E+01 3.411754E+02 3.411754E+02
- 3.769974E+02
Speed of sound for this q and mode:
in atomic units: 0.1190432122E-02
in units km/s: 2.60430
Partial Debye temperature for this q and mode:
in atomic units: 0.6942132772E-03
in SI units K : 219.21495
Speed of sound for this q and mode:
in atomic units: 0.1190432122E-02
in units km/s: 2.60430
Partial Debye temperature for this q and mode:
in atomic units: 0.6942132772E-03
in SI units K : 219.21495
Speed of sound for this q and mode:
in atomic units: 0.2697123022E-02
in units km/s: 5.90047
Partial Debye temperature for this q and mode:
in atomic units: 0.1572856258E-02
in SI units K : 496.66813
Phonon wavevector (reduced coordinates) : 0.85417 0.85417 0.85417
Phonon energies in Hartree :
1.753074E-04 1.753074E-04 3.994797E-04 1.550054E-03 1.550054E-03
1.713071E-03
Phonon frequencies in cm-1 :
- 3.847553E+01 3.847553E+01 8.767566E+01 3.401975E+02 3.401975E+02
- 3.759756E+02
Phonon wavevector (reduced coordinates) : 0.83333 0.83333 0.83333
Phonon energies in Hartree :
1.966875E-04 1.966875E-04 4.514333E-04 1.545316E-03 1.545316E-03
1.707719E-03
Phonon frequencies in cm-1 :
- 4.316792E+01 4.316792E+01 9.907816E+01 3.391578E+02 3.391578E+02
- 3.748009E+02
Phonon wavevector (reduced coordinates) : 0.81250 0.81250 0.81250
Phonon energies in Hartree :
2.165827E-04 2.165827E-04 5.014960E-04 1.540461E-03 1.540461E-03
1.701701E-03
Phonon frequencies in cm-1 :
- 4.753441E+01 4.753441E+01 1.100657E+02 3.380920E+02 3.380920E+02
- 3.734802E+02
Phonon wavevector (reduced coordinates) : 0.79167 0.79167 0.79167
Phonon energies in Hartree :
2.348180E-04 2.348180E-04 5.495144E-04 1.535656E-03 1.535656E-03
1.695065E-03
Phonon frequencies in cm-1 :
- 5.153659E+01 5.153659E+01 1.206045E+02 3.370376E+02 3.370376E+02
- 3.720237E+02
Phonon wavevector (reduced coordinates) : 0.77083 0.77083 0.77083
Phonon energies in Hartree :
2.512394E-04 2.512394E-04 5.953515E-04 1.531073E-03 1.531073E-03
1.687870E-03
Phonon frequencies in cm-1 :
- 5.514067E+01 5.514067E+01 1.306646E+02 3.360317E+02 3.360317E+02
- 3.704448E+02
Phonon wavevector (reduced coordinates) : 0.75000 0.75000 0.75000
Phonon energies in Hartree :
2.657247E-04 2.657247E-04 6.388816E-04 1.526868E-03 1.526868E-03
1.680198E-03
Phonon frequencies in cm-1 :
- 5.831982E+01 5.831982E+01 1.402183E+02 3.351087E+02 3.351087E+02
- 3.687608E+02
Phonon wavevector (reduced coordinates) : 0.72917 0.72917 0.72917
Phonon energies in Hartree :
2.781943E-04 2.781943E-04 6.799826E-04 1.523174E-03 1.523174E-03
1.672142E-03
Phonon frequencies in cm-1 :
- 6.105659E+01 6.105659E+01 1.492389E+02 3.342981E+02 3.342981E+02
- 3.669928E+02
Phonon wavevector (reduced coordinates) : 0.70833 0.70833 0.70833
Phonon energies in Hartree :
2.886221E-04 2.886221E-04 7.185283E-04 1.520092E-03 1.520092E-03
1.663820E-03
Phonon frequencies in cm-1 :
- 6.334522E+01 6.334522E+01 1.576987E+02 3.336216E+02 3.336216E+02
- 3.651663E+02
Phonon wavevector (reduced coordinates) : 0.68750 0.68750 0.68750
Phonon energies in Hartree :
2.970436E-04 2.970436E-04 7.543800E-04 1.517677E-03 1.517677E-03
1.655367E-03
Phonon frequencies in cm-1 :
- 6.519354E+01 6.519354E+01 1.655673E+02 3.330916E+02 3.330916E+02
- 3.633111E+02
Phonon wavevector (reduced coordinates) : 0.66667 0.66667 0.66667
Phonon energies in Hartree :
3.035613E-04 3.035613E-04 7.873784E-04 1.515937E-03 1.515937E-03
1.646942E-03
Phonon frequencies in cm-1 :
- 6.662400E+01 6.662400E+01 1.728096E+02 3.327098E+02 3.327098E+02
- 3.614620E+02
Phonon wavevector (reduced coordinates) : 0.64583 0.64583 0.64583
Phonon energies in Hartree :
3.083435E-04 3.083435E-04 8.173389E-04 1.514832E-03 1.514832E-03
1.638725E-03
Phonon frequencies in cm-1 :
- 6.767358E+01 6.767358E+01 1.793852E+02 3.324673E+02 3.324673E+02
- 3.596586E+02
Phonon wavevector (reduced coordinates) : 0.62500 0.62500 0.62500
Phonon energies in Hartree :
3.116181E-04 3.116181E-04 8.440493E-04 1.514278E-03 1.514278E-03
1.630920E-03
Phonon frequencies in cm-1 :
- 6.839228E+01 6.839228E+01 1.852474E+02 3.323456E+02 3.323456E+02
- 3.579456E+02
Phonon wavevector (reduced coordinates) : 0.60417 0.60417 0.60417
Phonon energies in Hartree :
3.136590E-04 3.136590E-04 8.672727E-04 1.514156E-03 1.514156E-03
1.623748E-03
Phonon frequencies in cm-1 :
- 6.884018E+01 6.884018E+01 1.903443E+02 3.323188E+02 3.323188E+02
- 3.563716E+02
Phonon wavevector (reduced coordinates) : 0.58333 0.58333 0.58333
Phonon energies in Hartree :
3.147655E-04 3.147655E-04 8.867561E-04 1.514327E-03 1.514327E-03
1.617443E-03
Phonon frequencies in cm-1 :
- 6.908305E+01 6.908305E+01 1.946205E+02 3.323564E+02 3.323564E+02
- 3.549878E+02
Phonon wavevector (reduced coordinates) : 0.56250 0.56250 0.56250
Phonon energies in Hartree :
3.152384E-04 3.152384E-04 9.022458E-04 1.514648E-03 1.514648E-03
1.612236E-03
Phonon frequencies in cm-1 :
- 6.918683E+01 6.918683E+01 1.980201E+02 3.324268E+02 3.324268E+02
- 3.538449E+02
Phonon wavevector (reduced coordinates) : 0.54167 0.54167 0.54167
Phonon energies in Hartree :
3.153512E-04 3.153512E-04 9.135070E-04 1.514986E-03 1.514986E-03
1.608339E-03
Phonon frequencies in cm-1 :
- 6.921159E+01 6.921159E+01 2.004916E+02 3.325010E+02 3.325010E+02
- 3.529896E+02
Phonon wavevector (reduced coordinates) : 0.52083 0.52083 0.52083
Phonon energies in Hartree :
3.153237E-04 3.153237E-04 9.203482E-04 1.515235E-03 1.515235E-03
1.605924E-03
Phonon frequencies in cm-1 :
- 6.920555E+01 6.920555E+01 2.019931E+02 3.325556E+02 3.325556E+02
- 3.524597E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
3.152981E-04 3.152981E-04 9.226432E-04 1.515326E-03 1.515326E-03
1.605106E-03
Phonon frequencies in cm-1 :
- 6.919993E+01 6.919993E+01 2.024968E+02 3.325756E+02 3.325756E+02
- 3.522801E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.47917 0.50000
Phonon energies in Hartree :
3.163124E-04 3.192277E-04 9.216652E-04 1.514670E-03 1.515355E-03
1.603637E-03
Phonon frequencies in cm-1 :
- 6.942254E+01 7.006238E+01 2.022821E+02 3.324317E+02 3.325819E+02
- 3.519575E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.45833 0.50000
Phonon energies in Hartree :
3.193153E-04 3.306499E-04 9.187408E-04 1.512727E-03 1.515405E-03
1.599366E-03
Phonon frequencies in cm-1 :
- 7.008161E+01 7.256926E+01 2.016403E+02 3.320053E+02 3.325930E+02
- 3.510204E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.43750 0.50000
Phonon energies in Hartree :
3.241892E-04 3.485758E-04 9.139024E-04 1.509567E-03 1.515344E-03
1.592730E-03
Phonon frequencies in cm-1 :
- 7.115130E+01 7.650355E+01 2.005784E+02 3.313116E+02 3.325795E+02
- 3.495638E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.41667 0.50000
Phonon energies in Hartree :
3.307442E-04 3.716470E-04 9.072169E-04 1.505301E-03 1.514866E-03
1.584513E-03
Phonon frequencies in cm-1 :
- 7.258996E+01 8.156708E+01 1.991111E+02 3.303754E+02 3.324748E+02
- 3.477604E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.39583 0.50000
Phonon energies in Hartree :
3.387274E-04 3.983759E-04 8.988073E-04 1.500082E-03 1.513370E-03
1.575953E-03
Phonon frequencies in cm-1 :
- 7.434206E+01 8.743341E+01 1.972654E+02 3.292300E+02 3.321463E+02
- 3.458817E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.37500 0.50000
Phonon energies in Hartree :
3.478335E-04 4.272831E-04 8.888874E-04 1.494094E-03 1.509884E-03
1.568762E-03
Phonon frequencies in cm-1 :
- 7.634064E+01 9.377779E+01 1.950882E+02 3.279157E+02 3.313813E+02
- 3.443036E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.35417 0.50000
Phonon energies in Hartree :
3.577182E-04 4.569236E-04 8.778121E-04 1.487543E-03 1.503503E-03
1.564652E-03
Phonon frequencies in cm-1 :
- 7.851006E+01 1.002831E+02 1.926575E+02 3.264779E+02 3.299807E+02
- 3.434015E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.33333 0.50000
Phonon energies in Hartree :
3.680114E-04 4.858405E-04 8.661468E-04 1.480652E-03 1.494320E-03
1.564333E-03
Phonon frequencies in cm-1 :
- 8.076917E+01 1.066297E+02 1.900972E+02 3.249654E+02 3.279652E+02
- 3.433315E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.31250 0.50000
Phonon energies in Hartree :
3.783339E-04 5.124821E-04 8.547482E-04 1.473648E-03 1.483496E-03
1.567385E-03
Phonon frequencies in cm-1 :
- 8.303469E+01 1.124768E+02 1.875955E+02 3.234283E+02 3.255898E+02
- 3.440013E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.29167 0.50000
Phonon energies in Hartree :
3.883136E-04 5.351380E-04 8.448219E-04 1.466754E-03 1.472365E-03
1.573099E-03
Phonon frequencies in cm-1 :
- 8.522499E+01 1.174492E+02 1.854170E+02 3.219153E+02 3.231467E+02
- 3.452554E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.27083 0.50000
Phonon energies in Hartree :
3.976046E-04 5.519960E-04 8.378568E-04 1.460174E-03 1.461904E-03
1.580945E-03
Phonon frequencies in cm-1 :
- 8.726411E+01 1.211491E+02 1.838883E+02 3.204712E+02 3.208509E+02
- 3.469772E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.50000
Phonon energies in Hartree :
4.059053E-04 5.614775E-04 8.352801E-04 1.452711E-03 1.454087E-03
1.590567E-03
Phonon frequencies in cm-1 :
- 8.908591E+01 1.232301E+02 1.833228E+02 3.188332E+02 3.191353E+02
- 3.490892E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.22917 0.50000
Phonon energies in Hartree :
4.129775E-04 5.628506E-04 8.378313E-04 1.445082E-03 1.448634E-03
1.601688E-03
Phonon frequencies in cm-1 :
- 9.063809E+01 1.235314E+02 1.838827E+02 3.171589E+02 3.179384E+02
- 3.515299E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.20833 0.50000
Phonon energies in Hartree :
4.186620E-04 5.566658E-04 8.451096E-04 1.439097E-03 1.443912E-03
1.614026E-03
Phonon frequencies in cm-1 :
- 9.188569E+01 1.221740E+02 1.854801E+02 3.158453E+02 3.169021E+02
- 3.542377E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.18750 0.50000
Phonon energies in Hartree :
4.228901E-04 5.445147E-04 8.557966E-04 1.434682E-03 1.439971E-03
1.627253E-03
Phonon frequencies in cm-1 :
- 9.281364E+01 1.195072E+02 1.878257E+02 3.148764E+02 3.160370E+02
- 3.571407E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.16667 0.50000
Phonon energies in Hartree :
4.256892E-04 5.283607E-04 8.683074E-04 1.431664E-03 1.436811E-03
1.640980E-03
Phonon frequencies in cm-1 :
- 9.342798E+01 1.159618E+02 1.905715E+02 3.142139E+02 3.153435E+02
- 3.601535E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.14583 0.50000
Phonon energies in Hartree :
4.271809E-04 5.100392E-04 8.812744E-04 1.429811E-03 1.434389E-03
1.654757E-03
Phonon frequencies in cm-1 :
- 9.375537E+01 1.119407E+02 1.934174E+02 3.138072E+02 3.148120E+02
- 3.631771E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.12500 0.50000
Phonon energies in Hartree :
4.275704E-04 4.910937E-04 8.936951E-04 1.428869E-03 1.432626E-03
1.668090E-03
Phonon frequencies in cm-1 :
- 9.384085E+01 1.077826E+02 1.961434E+02 3.136006E+02 3.144251E+02
- 3.661034E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.10417 0.50000
Phonon energies in Hartree :
4.271279E-04 4.727989E-04 9.048944E-04 1.428584E-03 1.431417E-03
1.680468E-03
Phonon frequencies in cm-1 :
- 9.374374E+01 1.037674E+02 1.986014E+02 3.135379E+02 3.141597E+02
- 3.688200E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.08333 0.50000
Phonon energies in Hartree :
4.261632E-04 4.562244E-04 9.144379E-04 1.428716E-03 1.430643E-03
1.691394E-03
Phonon frequencies in cm-1 :
- 9.353201E+01 1.001297E+02 2.006959E+02 3.135669E+02 3.139899E+02
- 3.712180E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.06250 0.50000
Phonon energies in Hartree :
4.249947E-04 4.422793E-04 9.220554E-04 1.429056E-03 1.430189E-03
1.700414E-03
Phonon frequencies in cm-1 :
- 9.327555E+01 9.706908E+01 2.023678E+02 3.136415E+02 3.138902E+02
- 3.731978E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.04167 0.50000
Phonon energies in Hartree :
4.239163E-04 4.317215E-04 9.275846E-04 1.429429E-03 1.429948E-03
1.707149E-03
Phonon frequencies in cm-1 :
- 9.303887E+01 9.475191E+01 2.035813E+02 3.137234E+02 3.138373E+02
- 3.746759E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.02083 0.50000
Phonon energies in Hartree :
4.231658E-04 4.251361E-04 9.309330E-04 1.429707E-03 1.429839E-03
1.711309E-03
Phonon frequencies in cm-1 :
- 9.287416E+01 9.330658E+01 2.043162E+02 3.137844E+02 3.138133E+02
- 3.755890E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
Phonon energies in Hartree :
4.228977E-04 4.228977E-04 9.320539E-04 1.429808E-03 1.429808E-03
1.712716E-03
Phonon frequencies in cm-1 :
- 9.281533E+01 9.281533E+01 2.045622E+02 3.138067E+02 3.138067E+02
- 3.758978E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.01786 0.51786
Phonon energies in Hartree :
4.243057E-04 4.250293E-04 9.312129E-04 1.429579E-03 1.430057E-03
1.710649E-03
Phonon frequencies in cm-1 :
- 9.312434E+01 9.328314E+01 2.043776E+02 3.137564E+02 3.138613E+02
- 3.754442E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.03571 0.53571
Phonon energies in Hartree :
4.284774E-04 4.313063E-04 9.287105E-04 1.428922E-03 1.430787E-03
1.704506E-03
Phonon frequencies in cm-1 :
- 9.403992E+01 9.466080E+01 2.038284E+02 3.136121E+02 3.140215E+02
- 3.740958E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.05357 0.55357
Phonon energies in Hartree :
4.352585E-04 4.413900E-04 9.246085E-04 1.427925E-03 1.431949E-03
1.694456E-03
Phonon frequencies in cm-1 :
- 9.552820E+01 9.687390E+01 2.029281E+02 3.133933E+02 3.142766E+02
- 3.718902E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.07143 0.57143
Phonon energies in Hartree :
4.443986E-04 4.547555E-04 9.190108E-04 1.426736E-03 1.433468E-03
1.680783E-03
Phonon frequencies in cm-1 :
- 9.753423E+01 9.980729E+01 2.016996E+02 3.131324E+02 3.146098E+02
- 3.688892E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.08929 0.58929
Phonon energies in Hartree :
4.555593E-04 4.707374E-04 9.120662E-04 1.425560E-03 1.435248E-03
1.663878E-03
Phonon frequencies in cm-1 :
- 9.998370E+01 1.033149E+02 2.001754E+02 3.128743E+02 3.150004E+02
- 3.651791E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.10714 0.60714
Phonon energies in Hartree :
4.683206E-04 4.885720E-04 9.039730E-04 1.424658E-03 1.437184E-03
1.644240E-03
Phonon frequencies in cm-1 :
- 1.027845E+02 1.072292E+02 1.983991E+02 3.126762E+02 3.154253E+02
- 3.608690E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.12500 0.62500
Phonon energies in Hartree :
4.821860E-04 5.074291E-04 8.949885E-04 1.424339E-03 1.439168E-03
1.622464E-03
Phonon frequencies in cm-1 :
- 1.058276E+02 1.113678E+02 1.964273E+02 3.126062E+02 3.158610E+02
- 3.560897E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.14286 0.64286
Phonon energies in Hartree :
4.965813E-04 5.264342E-04 8.854417E-04 1.424957E-03 1.441100E-03
1.599230E-03
Phonon frequencies in cm-1 :
- 1.089870E+02 1.155390E+02 1.943320E+02 3.127420E+02 3.162849E+02
- 3.509904E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.16071 0.66071
Phonon energies in Hartree :
5.108514E-04 5.446852E-04 8.757487E-04 1.426901E-03 1.442887E-03
1.575284E-03
Phonon frequencies in cm-1 :
- 1.121189E+02 1.195446E+02 1.922046E+02 3.131686E+02 3.166771E+02
- 3.457349E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.17857 0.67857
Phonon energies in Hartree :
5.242578E-04 5.612739E-04 8.664258E-04 1.430569E-03 1.444452E-03
1.551411E-03
Phonon frequencies in cm-1 :
- 1.150613E+02 1.231854E+02 1.901585E+02 3.139735E+02 3.170205E+02
- 3.404953E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.19643 0.69643
Phonon energies in Hartree :
5.359889E-04 5.753200E-04 8.580896E-04 1.436341E-03 1.445731E-03
1.528398E-03
Phonon frequencies in cm-1 :
- 1.176360E+02 1.262681E+02 1.883289E+02 3.152405E+02 3.173012E+02
- 3.354445E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.21429 0.71429
Phonon energies in Hartree :
5.452013E-04 5.860234E-04 8.514226E-04 1.444520E-03 1.446677E-03
1.507012E-03
Phonon frequencies in cm-1 :
- 1.196579E+02 1.286173E+02 1.868657E+02 3.170355E+02 3.175089E+02
- 3.307508E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.23214 0.73214
Phonon energies in Hartree :
5.511141E-04 5.927331E-04 8.470862E-04 1.447258E-03 1.455119E-03
1.488107E-03
Phonon frequencies in cm-1 :
- 1.209556E+02 1.300899E+02 1.859139E+02 3.176363E+02 3.193616E+02
- 3.266018E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.75000
Phonon energies in Hartree :
5.531558E-04 5.950198E-04 8.455783E-04 1.447453E-03 1.464346E-03
1.476045E-03
Phonon frequencies in cm-1 :
- 1.214037E+02 1.305918E+02 1.855830E+02 3.176793E+02 3.213867E+02
- 3.239545E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.26250 0.73750
Phonon energies in Hartree :
5.513056E-04 5.950901E-04 8.453911E-04 1.445002E-03 1.467124E-03
1.476386E-03
Phonon frequencies in cm-1 :
- 1.209976E+02 1.306072E+02 1.855419E+02 3.171413E+02 3.219965E+02
- 3.240292E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.27500 0.72500
Phonon energies in Hartree :
5.459358E-04 5.951176E-04 8.448751E-04 1.440182E-03 1.472931E-03
1.477444E-03
Phonon frequencies in cm-1 :
- 1.198191E+02 1.306132E+02 1.854287E+02 3.160835E+02 3.232710E+02
- 3.242616E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.28750 0.71250
Phonon energies in Hartree :
5.374490E-04 5.946771E-04 8.441734E-04 1.435348E-03 1.478278E-03
1.480481E-03
Phonon frequencies in cm-1 :
- 1.179564E+02 1.305165E+02 1.852746E+02 3.150225E+02 3.244444E+02
- 3.249280E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.30000 0.70000
Phonon energies in Hartree :
5.262690E-04 5.932664E-04 8.435385E-04 1.431433E-03 1.480749E-03
1.487167E-03
Phonon frequencies in cm-1 :
- 1.155027E+02 1.302069E+02 1.851353E+02 3.141632E+02 3.249869E+02
- 3.263954E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.31250 0.68750
Phonon energies in Hartree :
5.127807E-04 5.903328E-04 8.433360E-04 1.428987E-03 1.483387E-03
1.494138E-03
Phonon frequencies in cm-1 :
- 1.125424E+02 1.295631E+02 1.850908E+02 3.136265E+02 3.255658E+02
- 3.279254E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.32500 0.67500
Phonon energies in Hartree :
4.973561E-04 5.852505E-04 8.440148E-04 1.428436E-03 1.486413E-03
1.500977E-03
Phonon frequencies in cm-1 :
- 1.091570E+02 1.284476E+02 1.852398E+02 3.135054E+02 3.262299E+02
- 3.294264E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.33750 0.66250
Phonon energies in Hartree :
4.803871E-04 5.773564E-04 8.460265E-04 1.430096E-03 1.489784E-03
1.507595E-03
Phonon frequencies in cm-1 :
- 1.054328E+02 1.267151E+02 1.856814E+02 3.138698E+02 3.269697E+02
- 3.308788E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.35000 0.65000
Phonon energies in Hartree :
4.623024E-04 5.660657E-04 8.497015E-04 1.434143E-03 1.493425E-03
1.513984E-03
Phonon frequencies in cm-1 :
- 1.014636E+02 1.242371E+02 1.864879E+02 3.147580E+02 3.277688E+02
- 3.322811E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.36250 0.63750
Phonon energies in Hartree :
4.435686E-04 5.510158E-04 8.551336E-04 1.440556E-03 1.497229E-03
1.520230E-03
Phonon frequencies in cm-1 :
- 9.735206E+01 1.209340E+02 1.876801E+02 3.161655E+02 3.286038E+02
- 3.336520E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.37500 0.62500
Phonon energies in Hartree :
4.246811E-04 5.321644E-04 8.621359E-04 1.449068E-03 1.501047E-03
1.526536E-03
Phonon frequencies in cm-1 :
- 9.320673E+01 1.167966E+02 1.892170E+02 3.180337E+02 3.294417E+02
- 3.350359E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.38750 0.61250
Phonon energies in Hartree :
4.061454E-04 5.098058E-04 8.702912E-04 1.459135E-03 1.504681E-03
1.533237E-03
Phonon frequencies in cm-1 :
- 8.913861E+01 1.118894E+02 1.910068E+02 3.202431E+02 3.302392E+02
- 3.365067E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.40000 0.60000
Phonon energies in Hartree :
3.884536E-04 4.845261E-04 8.790613E-04 1.469954E-03 1.507910E-03
1.540767E-03
Phonon frequencies in cm-1 :
- 8.525570E+01 1.063412E+02 1.929317E+02 3.226177E+02 3.309480E+02
- 3.381593E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.41250 0.58750
Phonon energies in Hartree :
3.720578E-04 4.571476E-04 8.878979E-04 1.480585E-03 1.510551E-03
1.549499E-03
Phonon frequencies in cm-1 :
- 8.165724E+01 1.003323E+02 1.948711E+02 3.249509E+02 3.315275E+02
- 3.400757E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.42500 0.57500
Phonon energies in Hartree :
3.573446E-04 4.286939E-04 8.963174E-04 1.490184E-03 1.512519E-03
1.559498E-03
Phonon frequencies in cm-1 :
- 7.842808E+01 9.408745E+01 1.967189E+02 3.270576E+02 3.319596E+02
- 3.422702E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.43750 0.56250
Phonon energies in Hartree :
3.446158E-04 4.003840E-04 9.039350E-04 1.498242E-03 1.513848E-03
1.570330E-03
Phonon frequencies in cm-1 :
- 7.563442E+01 8.787414E+01 1.983908E+02 3.288262E+02 3.322513E+02
- 3.446477E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.45000 0.55000
Phonon energies in Hartree :
3.340787E-04 3.736419E-04 9.104658E-04 1.504623E-03 1.514650E-03
1.581125E-03
Phonon frequencies in cm-1 :
- 7.332181E+01 8.200491E+01 1.998241E+02 3.302266E+02 3.324272E+02
- 3.470168E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.46250 0.53750
Phonon energies in Hartree :
3.258514E-04 3.500895E-04 9.157107E-04 1.509408E-03 1.515071E-03
1.590839E-03
Phonon frequencies in cm-1 :
- 7.151611E+01 7.683577E+01 2.009753E+02 3.312767E+02 3.325197E+02
- 3.491489E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.47500 0.52500
Phonon energies in Hartree :
3.199800E-04 3.314728E-04 9.195374E-04 1.512727E-03 1.515254E-03
1.598515E-03
Phonon frequencies in cm-1 :
- 7.022750E+01 7.274987E+01 2.018151E+02 3.320051E+02 3.325598E+02
- 3.508335E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.48750 0.51250
Phonon energies in Hartree :
3.164668E-04 3.194592E-04 9.218632E-04 1.514680E-03 1.515314E-03
1.603421E-03
Phonon frequencies in cm-1 :
- 6.945643E+01 7.011320E+01 2.023256E+02 3.324339E+02 3.325730E+02
- 3.519102E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
3.152981E-04 3.152981E-04 9.226432E-04 1.515326E-03 1.515326E-03
1.605106E-03
Phonon frequencies in cm-1 :
- 6.919993E+01 6.919993E+01 2.024968E+02 3.325756E+02 3.325756E+02
- 3.522801E+02
================================================================================
Treat the second list of vectors
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 1.568561E-03 1.568561E-03
1.730570E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 3.442594E+02 3.442594E+02
- 3.798161E+02
-
- Proc. 0 individual time (sec): cpu= 0.7 wall= 0.7
================================================================================
+Total cpu time 0.713 and wall time 0.714 sec
anaddb : the run completed succesfully.
Reference in New Issue View Git Blame Copy Permalink