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.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 19h16 )
================================================================================
-outvars_anaddb: echo values of input variables ----------------------
Flags :
ifcflag 1
lwfflag 2
Miscellaneous information :
asr 2
Interatomic Force Constants Inputs :
dipdip 0
dipqua 0
quadqu 0
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
Lattice Wannier function information:
lwfflag 2
lwf_nwann 3
lwf_anchor_proj 0
lwf_ngqpt 4 4 4
lwf_disentangle 2
lwf_mu 0.000000E+00
lwf_sigma 0.500000E+02
lwf_anchor_qpt 0.000000E+00 0.000000E+00 0.000000E+00
lwf_projector 4 5 6
================================================================================
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)= 7.4964981 0.0000000 0.0000000 G(1)= 0.1333956 0.0000000 0.0000000
R(2)= 0.0000000 7.4964981 0.0000000 G(2)= 0.0000000 0.1333956 0.0000000
R(3)= 0.0000000 0.0000000 7.4964981 G(3)= 0.0000000 0.0000000 0.1333956
Unit cell volume ucvol= 4.2128434E+02 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) 0.0000000 0.0000000 0.0000000 Ba
2) 0.5000000 0.5000000 0.5000000 Ti
3) 0.5000000 0.5000000 0.0000000 O
4) 0.0000000 0.5000000 0.5000000 O
5) 0.5000000 0.0000000 0.5000000 O
DDB file with 12 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 0.001506 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 0.001506 0.000000
2 3 0.000000 0.000000
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 0.001506 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 2.777682E+00 0.000000E+00 0.000000E+00
1 2 0.000000E+00 2.777682E+00 0.000000E+00
1 3 0.000000E+00 0.000000E+00 2.777682E+00
2 1 7.310590E+00 0.000000E+00 0.000000E+00
2 2 0.000000E+00 7.310590E+00 0.000000E+00
2 3 0.000000E+00 0.000000E+00 7.310590E+00
3 1 -2.156823E+00 0.000000E+00 0.000000E+00
3 2 0.000000E+00 -2.156823E+00 0.000000E+00
3 3 0.000000E+00 0.000000E+00 -5.774627E+00
4 1 -5.774627E+00 0.000000E+00 0.000000E+00
4 2 0.000000E+00 -2.156823E+00 0.000000E+00
4 3 0.000000E+00 0.000000E+00 -2.156823E+00
5 1 -2.156823E+00 0.000000E+00 0.000000E+00
5 2 0.000000E+00 -5.774627E+00 0.000000E+00
5 3 0.000000E+00 0.000000E+00 -2.156823E+00
Now, the imaginary part of the dynamical matrix is zeroed
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.038 and twall 0.038 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
================================================================================
Calculation of lattice Wannier functions
LWF ngqpt: [4, 4, 4], qptopt: 3
Number of q-points in the IBZ: 64, number of MPI processes: 1
List of q-points:
Grid q points for sampling in the reciprocal space : 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
Constructing LWF with projected wannier function method.
The projectors: [4, 5, 6]
LWF is transformed to the real space cells: [4, 4, 4]
Number of cells: 64
R-vectors for cells in the real space : 64
1) -1 -1 -1
2) 0 -1 -1
3) 1 -1 -1
4) 2 -1 -1
5) -1 0 -1
6) 0 0 -1
7) 1 0 -1
8) 2 0 -1
9) -1 1 -1
10) 0 1 -1
11) 1 1 -1
12) 2 1 -1
13) -1 2 -1
14) 0 2 -1
15) 1 2 -1
16) 2 2 -1
17) -1 -1 0
18) 0 -1 0
19) 1 -1 0
20) 2 -1 0
21) -1 0 0
22) 0 0 0
23) 1 0 0
24) 2 0 0
25) -1 1 0
26) 0 1 0
27) 1 1 0
28) 2 1 0
29) -1 2 0
30) 0 2 0
31) 1 2 0
32) 2 2 0
33) -1 -1 1
34) 0 -1 1
35) 1 -1 1
36) 2 -1 1
37) -1 0 1
38) 0 0 1
39) 1 0 1
40) 2 0 1
41) -1 1 1
42) 0 1 1
43) 1 1 1
44) 2 1 1
45) -1 2 1
46) 0 2 1
47) 1 2 1
48) 2 2 1
49) -1 -1 2
50) 0 -1 2
51) 1 -1 2
52) 2 -1 2
53) -1 0 2
54) 0 0 2
55) 1 0 2
56) 2 0 2
57) -1 1 2
58) 0 1 2
59) 1 1 2
60) 2 1 2
61) -1 2 2
62) 0 2 2
63) 1 2 2
64) 2 2 2
LWF construction finished.
LWF coefficients and Hamiltonian writen to file: t111_lwf.nc .
================================================================================
================================================================================
Treat the first list of vectors
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-8.348986E-04 -8.348986E-04 -8.348986E-04 0.000000E+00 0.000000E+00
0.000000E+00 7.885189E-04 7.885189E-04 7.885189E-04 1.283887E-03
1.283887E-03 1.283887E-03 2.133775E-03 2.133775E-03 2.133775E-03
Phonon frequencies in cm-1 :
- -1.832391E+02 -1.832391E+02 -1.832391E+02 0.000000E+00 0.000000E+00
- 0.000000E+00 1.730599E+02 1.730599E+02 1.730599E+02 2.817805E+02
- 2.817805E+02 2.817805E+02 4.683095E+02 4.683095E+02 4.683095E+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 -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
Symmetry characters of vibration mode # 4
degenerate with vibration modes # 5 to 6
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
Symmetry characters of vibration mode # 7
degenerate with vibration modes # 8 to 9
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
Symmetry characters of vibration mode # 10
degenerate with vibration modes # 11 to 12
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
Symmetry characters of vibration mode # 13
degenerate with vibration modes # 14 to 15
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) : 0.00000 0.02500 0.00000
Phonon energies in Hartree :
-8.333439E-04 -8.333439E-04 -7.397287E-04 4.315940E-05 4.315940E-05
7.292191E-05 7.888429E-04 7.888429E-04 7.958447E-04 1.285087E-03
1.285087E-03 1.285353E-03 2.133109E-03 2.133109E-03 2.140238E-03
Phonon frequencies in cm-1 :
- -1.828978E+02 -1.828978E+02 -1.623517E+02 9.472393E+00 9.472393E+00
- 1.600451E+01 1.731310E+02 1.731310E+02 1.746677E+02 2.820441E+02
- 2.820441E+02 2.821024E+02 4.681632E+02 4.681632E+02 4.697280E+02
Speed of sound for this q and mode:
in atomic units: 0.2059747284E-02
in units km/s: 4.50609
Partial Debye temperature for this q and mode:
in atomic units: 0.1070958150E-02
in SI units K : 338.18143
Speed of sound for this q and mode:
in atomic units: 0.2059747284E-02
in units km/s: 4.50609
Partial Debye temperature for this q and mode:
in atomic units: 0.1070958150E-02
in SI units K : 338.18144
Speed of sound for this q and mode:
in atomic units: 0.3480139132E-02
in units km/s: 7.61347
Partial Debye temperature for this q and mode:
in atomic units: 0.1809485754E-02
in SI units K : 571.38973
Phonon wavevector (reduced coordinates) : 0.00000 0.05000 0.00000
Phonon energies in Hartree :
-8.287590E-04 -8.287590E-04 -3.423679E-04 8.612032E-05 8.612032E-05
1.438210E-04 7.898284E-04 7.898284E-04 8.215699E-04 1.288672E-03
1.288672E-03 1.289692E-03 2.131114E-03 2.131114E-03 2.159489E-03
Phonon frequencies in cm-1 :
- -1.818916E+02 -1.818916E+02 -7.514108E+01 1.890123E+01 1.890123E+01
- 3.156506E+01 1.733473E+02 1.733473E+02 1.803137E+02 2.828309E+02
- 2.828309E+02 2.830546E+02 4.677254E+02 4.677254E+02 4.739532E+02
Speed of sound for this q and mode:
in atomic units: 0.2055011230E-02
in units km/s: 4.49573
Partial Debye temperature for this q and mode:
in atomic units: 0.1068495656E-02
in SI units K : 337.40384
Speed of sound for this q and mode:
in atomic units: 0.2055011230E-02
in units km/s: 4.49573
Partial Debye temperature for this q and mode:
in atomic units: 0.1068495656E-02
in SI units K : 337.40384
Speed of sound for this q and mode:
in atomic units: 0.3431869872E-02
in units km/s: 7.50787
Partial Debye temperature for this q and mode:
in atomic units: 0.1784388327E-02
in SI units K : 563.46460
Phonon wavevector (reduced coordinates) : 0.00000 0.07500 0.00000
Phonon energies in Hartree :
-8.213762E-04 -8.213762E-04 1.286551E-04 1.286551E-04 2.090902E-04
6.746578E-04 7.915161E-04 7.915161E-04 9.200531E-04 1.294591E-03
1.294591E-03 1.296722E-03 2.127804E-03 2.127804E-03 2.191404E-03
Phonon frequencies in cm-1 :
- -1.802712E+02 -1.802712E+02 2.823654E+01 2.823654E+01 4.588999E+01
- 1.480703E+02 1.737177E+02 1.737177E+02 2.019283E+02 2.841298E+02
- 2.841298E+02 2.845975E+02 4.669990E+02 4.669990E+02 4.809575E+02
Speed of sound for this q and mode:
in atomic units: 0.2046653934E-02
in units km/s: 4.47745
Partial Debye temperature for this q and mode:
in atomic units: 0.1064150310E-02
in SI units K : 336.03169
Speed of sound for this q and mode:
in atomic units: 0.2046653934E-02
in units km/s: 4.47745
Partial Debye temperature for this q and mode:
in atomic units: 0.1064150310E-02
in SI units K : 336.03169
Speed of sound for this q and mode:
in atomic units: 0.3326219761E-02
in units km/s: 7.27674
Partial Debye temperature for this q and mode:
in atomic units: 0.1729455933E-02
in SI units K : 546.11834
Phonon wavevector (reduced coordinates) : 0.00000 0.10000 0.00000
Phonon energies in Hartree :
-8.115633E-04 -8.115633E-04 1.704814E-04 1.704814E-04 2.699858E-04
7.939716E-04 7.939716E-04 8.158239E-04 1.259061E-03 1.302756E-03
1.302756E-03 1.306159E-03 2.123203E-03 2.123203E-03 2.236998E-03
Phonon frequencies in cm-1 :
- -1.781176E+02 -1.781176E+02 3.741633E+01 3.741633E+01 5.925503E+01
- 1.742566E+02 1.742566E+02 1.790527E+02 2.763319E+02 2.859220E+02
- 2.859220E+02 2.866687E+02 4.659891E+02 4.659891E+02 4.909643E+02
Speed of sound for this q and mode:
in atomic units: 0.2034021227E-02
in units km/s: 4.44981
Partial Debye temperature for this q and mode:
in atomic units: 0.1057581980E-02
in SI units K : 333.95758
Speed of sound for this q and mode:
in atomic units: 0.2034021227E-02
in units km/s: 4.44981
Partial Debye temperature for this q and mode:
in atomic units: 0.1057581980E-02
in SI units K : 333.95758
Speed of sound for this q and mode:
in atomic units: 0.3221212994E-02
in units km/s: 7.04702
Partial Debye temperature for this q and mode:
in atomic units: 0.1674858045E-02
in SI units K : 528.87771
Phonon wavevector (reduced coordinates) : 0.00000 0.12500 0.00000
Phonon energies in Hartree :
-7.997951E-04 -7.997951E-04 2.112440E-04 2.112440E-04 3.253255E-04
7.972809E-04 7.972809E-04 8.630975E-04 1.313048E-03 1.313048E-03
1.317635E-03 1.599098E-03 2.117346E-03 2.117346E-03 2.301310E-03
Phonon frequencies in cm-1 :
- -1.755347E+02 -1.755347E+02 4.636270E+01 4.636270E+01 7.140069E+01
- 1.749829E+02 1.749829E+02 1.894280E+02 2.881806E+02 2.881806E+02
- 2.891875E+02 3.509615E+02 4.647036E+02 4.647036E+02 5.050791E+02
Speed of sound for this q and mode:
in atomic units: 0.2016289948E-02
in units km/s: 4.41102
Partial Debye temperature for this q and mode:
in atomic units: 0.1048362665E-02
in SI units K : 331.04635
Speed of sound for this q and mode:
in atomic units: 0.2016289948E-02
in units km/s: 4.41102
Partial Debye temperature for this q and mode:
in atomic units: 0.1048362665E-02
in SI units K : 331.04635
Speed of sound for this q and mode:
in atomic units: 0.3105178952E-02
in units km/s: 6.79317
Partial Debye temperature for this q and mode:
in atomic units: 0.1614526564E-02
in SI units K : 509.82656
Phonon wavevector (reduced coordinates) : 0.00000 0.15000 0.00000
Phonon energies in Hartree :
-7.866142E-04 -7.866142E-04 2.505115E-04 2.505115E-04 3.755272E-04
8.015421E-04 8.015421E-04 9.024744E-04 1.325305E-03 1.325305E-03
1.330724E-03 1.865422E-03 2.110284E-03 2.110284E-03 2.398277E-03
Phonon frequencies in cm-1 :
- -1.726419E+02 -1.726419E+02 5.498091E+01 5.498091E+01 8.241870E+01
- 1.759182E+02 1.759182E+02 1.980702E+02 2.908709E+02 2.908709E+02
- 2.920601E+02 4.094127E+02 4.631538E+02 4.631538E+02 5.263610E+02
Speed of sound for this q and mode:
in atomic units: 0.1992576037E-02
in units km/s: 4.35914
Partial Debye temperature for this q and mode:
in atomic units: 0.1036032703E-02
in SI units K : 327.15286
Speed of sound for this q and mode:
in atomic units: 0.1992576037E-02
in units km/s: 4.35914
Partial Debye temperature for this q and mode:
in atomic units: 0.1036032703E-02
in SI units K : 327.15286
Speed of sound for this q and mode:
in atomic units: 0.2986955278E-02
in units km/s: 6.53454
Partial Debye temperature for this q and mode:
in atomic units: 0.1553056593E-02
in SI units K : 490.41590
Phonon wavevector (reduced coordinates) : 0.00000 0.17500 0.00000
Phonon energies in Hartree :
-7.725860E-04 -7.725860E-04 2.877904E-04 2.877904E-04 4.211253E-04
8.068503E-04 8.068503E-04 9.394897E-04 1.339331E-03 1.339331E-03
1.344965E-03 2.038783E-03 2.102089E-03 2.102089E-03 2.543440E-03
Phonon frequencies in cm-1 :
- -1.695630E+02 -1.695630E+02 6.316269E+01 6.316269E+01 9.242633E+01
- 1.770832E+02 1.770832E+02 2.061942E+02 2.939493E+02 2.939493E+02
- 2.951858E+02 4.474611E+02 4.613551E+02 4.613551E+02 5.582205E+02
Speed of sound for this q and mode:
in atomic units: 0.1962080468E-02
in units km/s: 4.29243
Partial Debye temperature for this q and mode:
in atomic units: 0.1020176642E-02
in SI units K : 322.14592
Speed of sound for this q and mode:
in atomic units: 0.1962080468E-02
in units km/s: 4.29243
Partial Debye temperature for this q and mode:
in atomic units: 0.1020176642E-02
in SI units K : 322.14592
Speed of sound for this q and mode:
in atomic units: 0.2871123537E-02
in units km/s: 6.28113
Partial Debye temperature for this q and mode:
in atomic units: 0.1492830298E-02
in SI units K : 471.39796
Phonon wavevector (reduced coordinates) : 0.00000 0.20000 0.00000
Phonon energies in Hartree :
-7.582529E-04 -7.582529E-04 3.225629E-04 3.225629E-04 4.625900E-04
8.132757E-04 8.132757E-04 9.746438E-04 1.354888E-03 1.354888E-03
1.359895E-03 2.092852E-03 2.092852E-03 2.133296E-03 2.720053E-03
Phonon frequencies in cm-1 :
- -1.664173E+02 -1.664173E+02 7.079437E+01 7.079437E+01 1.015268E+02
- 1.784934E+02 1.784934E+02 2.139096E+02 2.973635E+02 2.973635E+02
- 2.984625E+02 4.593279E+02 4.593279E+02 4.682043E+02 5.969827E+02
Speed of sound for this q and mode:
in atomic units: 0.1924256420E-02
in units km/s: 4.20968
Partial Debye temperature for this q and mode:
in atomic units: 0.1000510165E-02
in SI units K : 315.93575
Speed of sound for this q and mode:
in atomic units: 0.1924256420E-02
in units km/s: 4.20968
Partial Debye temperature for this q and mode:
in atomic units: 0.1000510165E-02
in SI units K : 315.93575
Speed of sound for this q and mode:
in atomic units: 0.2759591869E-02
in units km/s: 6.03713
Partial Debye temperature for this q and mode:
in atomic units: 0.1434839811E-02
in SI units K : 453.08604
Phonon wavevector (reduced coordinates) : 0.00000 0.22500 0.00000
Phonon energies in Hartree :
-7.440974E-04 -7.440974E-04 3.543419E-04 3.543419E-04 5.002360E-04
8.208352E-04 8.208352E-04 1.007983E-03 1.371695E-03 1.371695E-03
1.375063E-03 2.082695E-03 2.082695E-03 2.183274E-03 2.891911E-03
Phonon frequencies in cm-1 :
- -1.633105E+02 -1.633105E+02 7.776905E+01 7.776905E+01 1.097891E+02
- 1.801525E+02 1.801525E+02 2.212267E+02 3.010522E+02 3.010522E+02
- 3.017914E+02 4.570986E+02 4.570986E+02 4.791733E+02 6.347010E+02
Speed of sound for this q and mode:
in atomic units: 0.1878964315E-02
in units km/s: 4.11059
Partial Debye temperature for this q and mode:
in atomic units: 0.9769606993E-03
in SI units K : 308.49942
Speed of sound for this q and mode:
in atomic units: 0.1878964315E-02
in units km/s: 4.11059
Partial Debye temperature for this q and mode:
in atomic units: 0.9769606993E-03
in SI units K : 308.49942
Speed of sound for this q and mode:
in atomic units: 0.2652595450E-02
in units km/s: 5.80306
Partial Debye temperature for this q and mode:
in atomic units: 0.1379207410E-02
in SI units K : 435.51874
Phonon wavevector (reduced coordinates) : 0.00000 0.25000 0.00000
Phonon energies in Hartree :
-7.305174E-04 -7.305174E-04 3.827350E-04 3.827350E-04 5.342220E-04
8.294628E-04 8.294628E-04 1.039689E-03 1.389429E-03 1.389429E-03
1.390051E-03 2.071770E-03 2.071770E-03 2.209737E-03 3.037632E-03
Phonon frequencies in cm-1 :
- -1.603300E+02 -1.603300E+02 8.400062E+01 8.400062E+01 1.172482E+02
- 1.820461E+02 1.820461E+02 2.281854E+02 3.049444E+02 3.049444E+02
- 3.050810E+02 4.547009E+02 4.547009E+02 4.849812E+02 6.666832E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.27500 0.00000
Phonon energies in Hartree :
-7.178180E-04 -7.178180E-04 4.074993E-04 4.074993E-04 5.646015E-04
8.389864E-04 8.389864E-04 1.070114E-03 1.404489E-03 1.407724E-03
1.407724E-03 2.060269E-03 2.060269E-03 2.222679E-03 3.148846E-03
Phonon frequencies in cm-1 :
- -1.575428E+02 -1.575428E+02 8.943576E+01 8.943576E+01 1.239157E+02
- 1.841362E+02 1.841362E+02 2.348628E+02 3.082496E+02 3.089597E+02
- 3.089597E+02 4.521768E+02 4.521768E+02 4.878216E+02 6.910919E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.30000 0.00000
Phonon energies in Hartree :
-7.062168E-04 -7.062168E-04 4.285711E-04 4.285711E-04 5.913958E-04
8.491219E-04 8.491219E-04 1.099662E-03 1.418055E-03 1.426171E-03
1.426171E-03 2.048427E-03 2.048427E-03 2.228216E-03 3.223190E-03
Phonon frequencies in cm-1 :
- -1.549967E+02 -1.549967E+02 9.406049E+01 9.406049E+01 1.297964E+02
- 1.863607E+02 1.863607E+02 2.413480E+02 3.112272E+02 3.130083E+02
- 3.130083E+02 4.495778E+02 4.495778E+02 4.890369E+02 7.074085E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.32500 0.00000
Phonon energies in Hartree :
-6.958571E-04 -6.958571E-04 4.460613E-04 4.460613E-04 6.146640E-04
8.594891E-04 8.594891E-04 1.128617E-03 1.430488E-03 1.444318E-03
1.444318E-03 2.036528E-03 2.036528E-03 2.231442E-03 3.261376E-03
Phonon frequencies in cm-1 :
- -1.527230E+02 -1.527230E+02 9.789914E+01 9.789914E+01 1.349032E+02
- 1.886361E+02 1.886361E+02 2.477028E+02 3.139558E+02 3.169911E+02
- 3.169911E+02 4.469661E+02 4.469661E+02 4.897449E+02 7.157893E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.35000 0.00000
Phonon energies in Hartree :
-6.868258E-04 -6.868258E-04 4.602194E-04 4.602194E-04 6.345439E-04
8.696478E-04 8.696478E-04 1.156923E-03 1.441576E-03 1.461674E-03
1.461674E-03 2.024905E-03 2.024905E-03 2.237132E-03 3.266178E-03
Phonon frequencies in cm-1 :
- -1.507408E+02 -1.507408E+02 1.010065E+02 1.010065E+02 1.392663E+02
- 1.908656E+02 1.908656E+02 2.539153E+02 3.163894E+02 3.208005E+02
- 3.208005E+02 4.444153E+02 4.444153E+02 4.909938E+02 7.168432E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.37500 0.00000
Phonon energies in Hartree :
-6.791690E-04 -6.791690E-04 4.713795E-04 4.713795E-04 6.512369E-04
8.791414E-04 8.791414E-04 1.184018E-03 1.451160E-03 1.477717E-03
1.477717E-03 2.013945E-03 2.013945E-03 2.249498E-03 3.242145E-03
Phonon frequencies in cm-1 :
- -1.490604E+02 -1.490604E+02 1.034559E+02 1.034559E+02 1.429300E+02
- 1.929492E+02 1.929492E+02 2.598619E+02 3.184927E+02 3.243213E+02
- 3.243213E+02 4.420099E+02 4.420099E+02 4.937079E+02 7.115685E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.40000 0.00000
Phonon energies in Hartree :
-6.729067E-04 -6.729067E-04 4.799042E-04 4.799042E-04 6.649371E-04
8.875398E-04 8.875398E-04 1.208812E-03 1.459122E-03 1.491898E-03
1.491898E-03 2.004077E-03 2.004077E-03 2.271351E-03 3.195664E-03
Phonon frequencies in cm-1 :
- -1.476860E+02 -1.476860E+02 1.053268E+02 1.053268E+02 1.459368E+02
- 1.947925E+02 1.947925E+02 2.653036E+02 3.202402E+02 3.274337E+02
- 3.274337E+02 4.398441E+02 4.398441E+02 4.985039E+02 7.013673E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.42500 0.00000
Phonon energies in Hartree :
-6.680435E-04 -6.680435E-04 4.861368E-04 4.861368E-04 6.757449E-04
8.944697E-04 8.944697E-04 1.229899E-03 1.465380E-03 1.503671E-03
1.503671E-03 1.995753E-03 1.995753E-03 2.302759E-03 3.135367E-03
Phonon frequencies in cm-1 :
- -1.466186E+02 -1.466186E+02 1.066947E+02 1.066947E+02 1.483089E+02
- 1.963134E+02 1.963134E+02 2.699317E+02 3.216138E+02 3.300177E+02
- 3.300177E+02 4.380172E+02 4.380172E+02 5.053971E+02 6.881335E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.45000 0.00000
Phonon energies in Hartree :
-6.645761E-04 -6.645761E-04 4.903687E-04 4.903687E-04 6.836265E-04
8.996335E-04 8.996335E-04 1.245923E-03 1.469882E-03 1.512525E-03
1.512525E-03 1.989413E-03 1.989413E-03 2.339340E-03 3.072921E-03
Phonon frequencies in cm-1 :
- -1.458576E+02 -1.458576E+02 1.076235E+02 1.076235E+02 1.500387E+02
- 1.974467E+02 1.974467E+02 2.734485E+02 3.226018E+02 3.319608E+02
- 3.319608E+02 4.366258E+02 4.366258E+02 5.134257E+02 6.744283E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.47500 0.00000
Phonon energies in Hartree :
-6.624988E-04 -6.624988E-04 4.928181E-04 4.928181E-04 6.884503E-04
9.028171E-04 9.028171E-04 1.255892E-03 1.472594E-03 1.518030E-03
1.518030E-03 1.985436E-03 1.985436E-03 2.370933E-03 3.023761E-03
Phonon frequencies in cm-1 :
- -1.454017E+02 -1.454017E+02 1.081611E+02 1.081611E+02 1.510974E+02
- 1.981455E+02 1.981455E+02 2.756364E+02 3.231971E+02 3.331690E+02
- 3.331690E+02 4.357528E+02 4.357528E+02 5.203596E+02 6.636388E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000
Phonon energies in Hartree :
-6.618070E-04 -6.618070E-04 4.936195E-04 4.936195E-04 6.900777E-04
9.038925E-04 9.038925E-04 1.259268E-03 1.473500E-03 1.519899E-03
1.519899E-03 1.984079E-03 1.984079E-03 2.383856E-03 3.004649E-03
Phonon frequencies in cm-1 :
- -1.452498E+02 -1.452498E+02 1.083370E+02 1.083370E+02 1.514545E+02
- 1.983815E+02 1.983815E+02 2.763774E+02 3.233959E+02 3.335792E+02
- 3.335792E+02 4.354551E+02 4.354551E+02 5.231959E+02 6.594442E+02
Phonon wavevector (reduced coordinates) : 0.02500 0.50000 0.00000
Phonon energies in Hartree :
-6.605215E-04 -6.376617E-04 4.935273E-04 4.935915E-04 6.913289E-04
9.070689E-04 9.093776E-04 1.257458E-03 1.459297E-03 1.520288E-03
1.535345E-03 1.983115E-03 1.984985E-03 2.382714E-03 3.006160E-03
Phonon frequencies in cm-1 :
- -1.449677E+02 -1.399506E+02 1.083167E+02 1.083308E+02 1.517291E+02
- 1.990786E+02 1.995853E+02 2.759801E+02 3.202786E+02 3.336646E+02
- 3.369693E+02 4.352433E+02 4.356539E+02 5.229452E+02 6.597760E+02
Phonon wavevector (reduced coordinates) : 0.05000 0.50000 0.00000
Phonon energies in Hartree :
-6.567504E-04 -5.625911E-04 4.932572E-04 4.935083E-04 6.966948E-04
9.165310E-04 9.250686E-04 1.251910E-03 1.435258E-03 1.521444E-03
1.563240E-03 1.980219E-03 1.987579E-03 2.379309E-03 3.010787E-03
Phonon frequencies in cm-1 :
- -1.441401E+02 -1.234745E+02 1.082574E+02 1.083125E+02 1.529068E+02
- 2.011553E+02 2.030291E+02 2.747625E+02 3.150027E+02 3.339183E+02
- 3.430916E+02 4.346079E+02 4.362231E+02 5.221980E+02 6.607913E+02
Phonon wavevector (reduced coordinates) : 0.07500 0.50000 0.00000
Phonon energies in Hartree :
-6.507404E-04 -4.253245E-04 4.928296E-04 4.933718E-04 7.114865E-04
9.320774E-04 9.491258E-04 1.242339E-03 1.411690E-03 1.523336E-03
1.593600E-03 1.975389E-03 1.991498E-03 2.373706E-03 3.018768E-03
Phonon frequencies in cm-1 :
- -1.428210E+02 -9.334794E+01 1.081636E+02 1.082826E+02 1.561532E+02
- 2.045673E+02 2.083090E+02 2.726619E+02 3.098302E+02 3.343336E+02
- 3.497548E+02 4.335477E+02 4.370834E+02 5.209682E+02 6.625430E+02
Phonon wavevector (reduced coordinates) : 0.10000 0.50000 0.00000
Phonon energies in Hartree :
-6.428710E-04 -1.623286E-04 4.922770E-04 4.931854E-04 7.465117E-04
9.533731E-04 9.795674E-04 1.228501E-03 1.390755E-03 1.525914E-03
1.624566E-03 1.968617E-03 1.996182E-03 2.366007E-03 3.030402E-03
Phonon frequencies in cm-1 :
- -1.410939E+02 -3.562702E+01 1.080423E+02 1.082417E+02 1.638404E+02
- 2.092412E+02 2.149902E+02 2.696248E+02 3.052355E+02 3.348994E+02
- 3.565509E+02 4.320615E+02 4.381112E+02 5.192784E+02 6.650963E+02
Phonon wavevector (reduced coordinates) : 0.12500 0.50000 0.00000
Phonon energies in Hartree :
-6.336121E-04 3.246389E-04 4.916426E-04 4.929539E-04 8.162005E-04
9.799551E-04 1.015313E-03 1.210487E-03 1.373080E-03 1.529109E-03
1.655513E-03 1.959897E-03 2.000930E-03 2.356346E-03 3.045902E-03
Phonon frequencies in cm-1 :
- -1.390618E+02 7.125000E+01 1.079031E+02 1.081909E+02 1.791353E+02
- 2.150753E+02 2.228355E+02 2.656712E+02 3.013562E+02 3.356007E+02
- 3.633432E+02 4.301476E+02 4.391534E+02 5.171582E+02 6.684982E+02
Phonon wavevector (reduced coordinates) : 0.15000 0.50000 0.00000
Phonon energies in Hartree :
-6.234731E-04 4.301444E-04 4.909772E-04 4.926829E-04 9.167271E-04
1.011247E-03 1.058475E-03 1.188875E-03 1.358526E-03 1.532838E-03
1.686130E-03 1.949221E-03 2.005013E-03 2.344885E-03 3.065236E-03
Phonon frequencies in cm-1 :
- -1.368365E+02 9.440578E+01 1.077570E+02 1.081314E+02 2.011983E+02
- 2.219430E+02 2.323084E+02 2.609278E+02 2.981620E+02 3.364190E+02
- 3.700628E+02 4.278045E+02 4.400495E+02 5.146428E+02 6.727416E+02
Phonon wavevector (reduced coordinates) : 0.17500 0.50000 0.00000
Phonon energies in Hartree :
-6.129535E-04 4.725468E-04 4.903366E-04 4.923793E-04 1.011763E-03
1.046584E-03 1.121593E-03 1.164597E-03 1.346517E-03 1.537002E-03
1.716231E-03 1.936583E-03 2.007789E-03 2.331802E-03 3.087990E-03
Phonon frequencies in cm-1 :
- -1.345277E+02 1.037120E+02 1.076164E+02 1.080648E+02 2.220562E+02
- 2.296986E+02 2.461612E+02 2.555996E+02 2.955263E+02 3.373330E+02
- 3.766692E+02 4.250309E+02 4.406587E+02 5.117713E+02 6.777356E+02
Phonon wavevector (reduced coordinates) : 0.20000 0.50000 0.00000
Phonon energies in Hartree :
-6.025004E-04 4.897762E-04 4.903728E-04 4.920505E-04 1.071312E-03
1.085248E-03 1.138670E-03 1.215774E-03 1.336368E-03 1.541495E-03
1.745703E-03 1.921982E-03 2.008824E-03 2.317282E-03 3.113305E-03
Phonon frequencies in cm-1 :
- -1.322336E+02 1.074935E+02 1.076244E+02 1.079926E+02 2.351258E+02
- 2.381843E+02 2.499093E+02 2.668315E+02 2.932990E+02 3.383190E+02
- 3.831374E+02 4.218264E+02 4.408859E+02 5.085847E+02 6.832915E+02
Phonon wavevector (reduced coordinates) : 0.22500 0.50000 0.00000
Phonon energies in Hartree :
-5.924813E-04 4.893474E-04 4.917049E-04 4.977476E-04 1.110186E-03
1.112003E-03 1.126505E-03 1.318582E-03 1.327506E-03 1.546202E-03
1.774477E-03 1.905420E-03 2.007971E-03 2.301516E-03 3.139929E-03
Phonon frequencies in cm-1 :
- -1.300346E+02 1.073993E+02 1.079167E+02 1.092430E+02 2.436577E+02
- 2.440565E+02 2.472392E+02 2.893953E+02 2.913540E+02 3.393522E+02
- 3.894527E+02 4.181913E+02 4.406987E+02 5.051244E+02 6.891347E+02
Phonon wavevector (reduced coordinates) : 0.25000 0.50000 0.00000
Phonon energies in Hartree :
-5.831710E-04 4.890918E-04 4.913509E-04 5.002864E-04 1.085350E-03
1.141150E-03 1.169643E-03 1.319532E-03 1.415020E-03 1.551006E-03
1.802519E-03 1.886903E-03 2.005398E-03 2.284688E-03 3.166371E-03
Phonon frequencies in cm-1 :
- -1.279912E+02 1.073432E+02 1.078391E+02 1.098002E+02 2.382068E+02
- 2.504535E+02 2.567070E+02 2.896038E+02 3.105609E+02 3.404064E+02
- 3.956071E+02 4.141273E+02 4.401340E+02 5.014310E+02 6.949382E+02
Phonon wavevector (reduced coordinates) : 0.27500 0.50000 0.00000
Phonon energies in Hartree :
-5.747532E-04 4.890376E-04 4.909975E-04 5.004934E-04 1.059333E-03
1.167618E-03 1.214002E-03 1.312208E-03 1.501448E-03 1.555786E-03
1.829809E-03 1.866446E-03 2.001565E-03 2.266977E-03 3.191129E-03
Phonon frequencies in cm-1 :
- -1.261437E+02 1.073313E+02 1.077615E+02 1.098456E+02 2.324967E+02
- 2.562625E+02 2.664427E+02 2.879963E+02 3.295297E+02 3.414556E+02
- 4.015967E+02 4.096376E+02 4.392927E+02 4.975439E+02 7.003719E+02
Phonon wavevector (reduced coordinates) : 0.30000 0.50000 0.00000
Phonon energies in Hartree :
-5.673305E-04 4.891950E-04 4.906533E-04 4.996126E-04 1.034479E-03
1.190634E-03 1.258994E-03 1.305421E-03 1.560427E-03 1.577239E-03
1.844070E-03 1.856336E-03 1.997182E-03 2.248557E-03 3.212907E-03
Phonon frequencies in cm-1 :
- -1.245146E+02 1.073659E+02 1.076860E+02 1.096523E+02 2.270419E+02
- 2.613139E+02 2.763172E+02 2.865068E+02 3.424742E+02 3.461638E+02
- 4.047266E+02 4.074187E+02 4.383307E+02 4.935012E+02 7.051516E+02
Phonon wavevector (reduced coordinates) : 0.32500 0.50000 0.00000
Phonon energies in Hartree :
-5.609402E-04 4.895538E-04 4.903268E-04 4.983101E-04 1.011257E-03
1.210634E-03 1.299149E-03 1.304110E-03 1.564817E-03 1.642410E-03
1.819803E-03 1.882076E-03 1.993159E-03 2.229604E-03 3.230798E-03
Phonon frequencies in cm-1 :
- -1.231122E+02 1.074446E+02 1.076143E+02 1.093664E+02 2.219453E+02
- 2.657035E+02 2.851303E+02 2.862190E+02 3.434376E+02 3.604674E+02
- 3.994007E+02 4.130680E+02 4.374479E+02 4.893416E+02 7.090783E+02
Phonon wavevector (reduced coordinates) : 0.35000 0.50000 0.00000
Phonon energies in Hartree :
-5.555717E-04 4.900260E-04 4.900825E-04 4.969518E-04 9.900934E-04
1.227847E-03 1.293431E-03 1.348923E-03 1.568851E-03 1.696949E-03
1.793684E-03 1.906975E-03 1.990533E-03 2.210312E-03 3.244384E-03
Phonon frequencies in cm-1 :
- -1.219339E+02 1.075483E+02 1.075607E+02 1.090683E+02 2.173004E+02
- 2.694812E+02 2.838754E+02 2.960544E+02 3.443230E+02 3.724374E+02
- 3.936681E+02 4.185326E+02 4.368716E+02 4.851074E+02 7.120599E+02
Phonon wavevector (reduced coordinates) : 0.37500 0.50000 0.00000
Phonon energies in Hartree :
-5.511824E-04 4.897582E-04 4.907284E-04 4.957318E-04 9.713838E-04
1.242393E-03 1.288345E-03 1.393080E-03 1.572435E-03 1.740687E-03
1.765759E-03 1.930911E-03 1.990298E-03 2.190922E-03 3.253752E-03
Phonon frequencies in cm-1 :
- -1.209705E+02 1.074895E+02 1.077024E+02 1.088006E+02 2.131941E+02
- 2.726737E+02 2.827591E+02 3.057457E+02 3.451097E+02 3.820367E+02
- 3.875393E+02 4.237860E+02 4.368200E+02 4.808517E+02 7.141159E+02
Phonon wavevector (reduced coordinates) : 0.40000 0.50000 0.00000
Phonon energies in Hartree :
-5.477128E-04 4.895298E-04 4.914218E-04 4.947386E-04 9.554931E-04
1.254327E-03 1.283989E-03 1.436283E-03 1.575487E-03 1.736095E-03
1.773575E-03 1.953635E-03 1.993018E-03 2.171785E-03 3.259441E-03
Phonon frequencies in cm-1 :
- -1.202091E+02 1.074394E+02 1.078546E+02 1.085826E+02 2.097065E+02
- 2.752930E+02 2.818031E+02 3.152277E+02 3.457794E+02 3.810288E+02
- 3.892547E+02 4.287732E+02 4.374168E+02 4.766517E+02 7.153646E+02
Phonon wavevector (reduced coordinates) : 0.42500 0.50000 0.00000
Phonon energies in Hartree :
-5.450987E-04 4.893462E-04 4.920821E-04 4.939962E-04 9.427486E-04
1.263657E-03 1.280467E-03 1.478259E-03 1.577935E-03 1.704798E-03
1.796228E-03 1.974630E-03 1.998272E-03 2.153498E-03 3.262313E-03
Phonon frequencies in cm-1 :
- -1.196353E+02 1.073991E+02 1.079995E+02 1.084196E+02 2.069094E+02
- 2.773406E+02 2.810300E+02 3.244403E+02 3.463166E+02 3.741600E+02
- 3.942265E+02 4.333812E+02 4.385699E+02 4.726382E+02 7.159950E+02
Phonon wavevector (reduced coordinates) : 0.45000 0.50000 0.00000
Phonon energies in Hartree :
-5.432801E-04 4.892119E-04 4.926278E-04 4.934936E-04 9.334280E-04
1.270358E-03 1.277873E-03 1.518657E-03 1.579724E-03 1.672102E-03
1.810209E-03 1.992832E-03 2.004446E-03 2.137188E-03 3.263375E-03
Phonon frequencies in cm-1 :
- -1.192362E+02 1.073696E+02 1.081193E+02 1.083093E+02 2.048638E+02
- 2.788114E+02 2.804607E+02 3.333066E+02 3.467093E+02 3.669839E+02
- 3.972950E+02 4.373760E+02 4.399251E+02 4.690585E+02 7.162280E+02
Phonon wavevector (reduced coordinates) : 0.47500 0.50000 0.00000
Phonon energies in Hartree :
-5.422094E-04 4.891301E-04 4.929878E-04 4.932065E-04 9.277451E-04
1.274399E-03 1.276284E-03 1.556489E-03 1.580814E-03 1.638918E-03
1.817528E-03 2.006114E-03 2.009345E-03 2.125024E-03 3.263564E-03
Phonon frequencies in cm-1 :
- -1.190012E+02 1.073516E+02 1.081983E+02 1.082463E+02 2.036165E+02
- 2.796982E+02 2.801120E+02 3.416098E+02 3.469485E+02 3.597010E+02
- 3.989014E+02 4.402912E+02 4.410004E+02 4.663888E+02 7.162695E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
-5.418561E-04 4.891026E-04 4.931135E-04 4.931135E-04 9.258353E-04
1.275749E-03 1.275749E-03 1.581180E-03 1.581180E-03 1.615781E-03
1.819774E-03 2.011198E-03 2.011198E-03 2.120309E-03 3.263547E-03
Phonon frequencies in cm-1 :
- -1.189237E+02 1.073456E+02 1.082259E+02 1.082259E+02 2.031974E+02
- 2.799945E+02 2.799945E+02 3.470288E+02 3.470288E+02 3.546230E+02
- 3.993941E+02 4.414070E+02 4.414070E+02 4.653541E+02 7.162657E+02
Phonon wavevector (reduced coordinates) : 0.48214 0.48214 0.00000
Phonon energies in Hartree :
-5.422169E-04 4.891307E-04 4.917388E-04 4.944458E-04 9.277501E-04
1.274945E-03 1.275718E-03 1.556358E-03 1.580470E-03 1.639353E-03
1.817470E-03 2.005255E-03 2.010113E-03 2.125066E-03 3.263582E-03
Phonon frequencies in cm-1 :
- -1.190029E+02 1.073518E+02 1.079242E+02 1.085183E+02 2.036176E+02
- 2.798181E+02 2.799876E+02 3.415811E+02 3.468730E+02 3.597963E+02
- 3.988886E+02 4.401025E+02 4.411688E+02 4.663981E+02 7.162734E+02
Phonon wavevector (reduced coordinates) : 0.46429 0.46429 0.00000
Phonon energies in Hartree :
-5.433129E-04 4.876921E-04 4.892146E-04 4.982878E-04 9.330576E-04
1.272579E-03 1.275535E-03 1.518609E-03 1.578342E-03 1.673359E-03
1.809835E-03 1.989800E-03 2.007543E-03 2.136884E-03 3.263643E-03
Phonon frequencies in cm-1 :
- -1.192434E+02 1.070360E+02 1.073702E+02 1.093615E+02 2.047825E+02
- 2.792987E+02 2.799476E+02 3.332961E+02 3.464060E+02 3.672598E+02
- 3.972130E+02 4.367106E+02 4.406048E+02 4.689919E+02 7.162869E+02
Phonon wavevector (reduced coordinates) : 0.44643 0.44643 0.00000
Phonon energies in Hartree :
-5.451838E-04 4.811887E-04 4.893517E-04 5.042087E-04 9.405754E-04
1.268787E-03 1.274947E-03 1.478494E-03 1.574803E-03 1.707260E-03
1.794997E-03 1.968613E-03 2.005268E-03 2.151766E-03 3.263613E-03
Phonon frequencies in cm-1 :
- -1.196540E+02 1.056087E+02 1.074003E+02 1.106610E+02 2.064324E+02
- 2.784666E+02 2.798184E+02 3.244920E+02 3.456294E+02 3.747003E+02
- 3.939562E+02 4.320605E+02 4.401054E+02 4.722581E+02 7.162803E+02
Phonon wavevector (reduced coordinates) : 0.42857 0.42857 0.00000
Phonon energies in Hartree :
-5.478922E-04 4.725439E-04 4.895334E-04 5.115912E-04 9.487023E-04
1.263813E-03 1.273562E-03 1.436923E-03 1.569866E-03 1.740188E-03
1.770908E-03 1.943961E-03 2.005269E-03 2.167107E-03 3.263326E-03
Phonon frequencies in cm-1 :
- -1.202484E+02 1.037114E+02 1.074402E+02 1.122813E+02 2.082161E+02
- 2.773749E+02 2.795145E+02 3.153682E+02 3.445458E+02 3.819271E+02
- 3.886693E+02 4.266501E+02 4.401057E+02 4.756250E+02 7.162172E+02
Phonon wavevector (reduced coordinates) : 0.41071 0.41071 0.00000
Phonon energies in Hartree :
-5.515189E-04 4.621423E-04 4.897377E-04 5.197429E-04 9.558164E-04
1.257990E-03 1.270892E-03 1.394153E-03 1.563548E-03 1.736614E-03
1.771948E-03 1.916864E-03 2.008611E-03 2.181484E-03 3.262598E-03
Phonon frequencies in cm-1 :
- -1.210444E+02 1.014285E+02 1.074850E+02 1.140704E+02 2.097775E+02
- 2.760968E+02 2.789285E+02 3.059812E+02 3.431592E+02 3.811427E+02
- 3.888975E+02 4.207030E+02 4.408392E+02 4.787805E+02 7.160575E+02
Phonon wavevector (reduced coordinates) : 0.39286 0.39286 0.00000
Phonon energies in Hartree :
-5.561564E-04 4.504379E-04 4.899213E-04 5.279973E-04 9.606325E-04
1.251700E-03 1.266395E-03 1.350342E-03 1.555875E-03 1.692830E-03
1.802467E-03 1.887734E-03 2.015047E-03 2.194081E-03 3.261238E-03
Phonon frequencies in cm-1 :
- -1.220622E+02 9.885970E+01 1.075253E+02 1.158820E+02 2.108345E+02
- 2.747164E+02 2.779416E+02 2.963657E+02 3.414752E+02 3.715333E+02
- 3.955959E+02 4.143096E+02 4.422516E+02 4.815452E+02 7.157591E+02
Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.00000
Phonon energies in Hartree :
-5.619013E-04 4.379957E-04 4.900073E-04 5.357842E-04 9.624668E-04
1.245284E-03 1.259512E-03 1.305645E-03 1.546882E-03 1.641584E-03
1.831713E-03 1.856740E-03 2.023541E-03 2.204403E-03 3.259012E-03
Phonon frequencies in cm-1 :
- -1.233231E+02 9.612894E+01 1.075442E+02 1.175910E+02 2.112370E+02
- 2.733083E+02 2.764308E+02 2.865560E+02 3.395014E+02 3.602861E+02
- 4.020146E+02 4.075073E+02 4.441160E+02 4.838105E+02 7.152705E+02
Phonon wavevector (reduced coordinates) : 0.35714 0.35714 0.00000
Phonon energies in Hartree :
-5.688471E-04 4.255496E-04 4.898735E-04 5.426660E-04 9.613913E-04
1.238935E-03 1.249695E-03 1.260249E-03 1.536614E-03 1.585598E-03
1.824003E-03 1.859664E-03 2.032974E-03 2.212167E-03 3.255562E-03
Phonon frequencies in cm-1 :
- -1.248475E+02 9.339734E+01 1.075148E+02 1.191014E+02 2.110010E+02
- 2.719149E+02 2.742764E+02 2.765926E+02 3.372477E+02 3.479985E+02
- 4.003225E+02 4.081491E+02 4.461863E+02 4.855145E+02 7.145132E+02
Phonon wavevector (reduced coordinates) : 0.33929 0.33929 0.00000
Phonon energies in Hartree :
-5.770762E-04 4.140068E-04 4.893374E-04 5.483443E-04 9.582583E-04
1.214389E-03 1.232605E-03 1.236441E-03 1.525128E-03 1.527835E-03
1.789706E-03 1.886305E-03 2.042537E-03 2.217252E-03 3.250283E-03
Phonon frequencies in cm-1 :
- -1.266536E+02 9.086399E+01 1.073971E+02 1.203477E+02 2.103134E+02
- 2.665275E+02 2.705255E+02 2.713674E+02 3.347269E+02 3.353210E+02
- 3.927950E+02 4.139962E+02 4.482850E+02 4.866306E+02 7.133546E+02
Phonon wavevector (reduced coordinates) : 0.32143 0.32143 0.00000
Phonon energies in Hartree :
-5.866540E-04 4.042846E-04 4.881418E-04 5.526447E-04 9.545633E-04
1.168371E-03 1.219312E-03 1.225939E-03 1.471211E-03 1.512497E-03
1.754143E-03 1.911624E-03 2.051847E-03 2.219664E-03 3.242185E-03
Phonon frequencies in cm-1 :
- -1.287557E+02 8.873022E+01 1.071347E+02 1.212915E+02 2.095024E+02
- 2.564278E+02 2.676081E+02 2.690626E+02 3.228936E+02 3.319548E+02
- 3.849898E+02 4.195529E+02 4.503284E+02 4.871599E+02 7.115773E+02
Phonon wavevector (reduced coordinates) : 0.30357 0.30357 0.00000
Phonon energies in Hartree :
-5.976224E-04 3.969188E-04 4.859398E-04 5.554857E-04 9.521209E-04
1.122591E-03 1.197979E-03 1.218210E-03 1.418444E-03 1.498812E-03
1.717737E-03 1.935608E-03 2.060896E-03 2.219473E-03 3.229772E-03
Phonon frequencies in cm-1 :
- -1.311630E+02 8.711361E+01 1.066515E+02 1.219150E+02 2.089664E+02
- 2.463803E+02 2.629260E+02 2.673662E+02 3.113125E+02 3.289511E+02
- 3.769998E+02 4.248169E+02 4.523143E+02 4.871181E+02 7.088530E+02
Phonon wavevector (reduced coordinates) : 0.28571 0.28571 0.00000
Phonon energies in Hartree :
-6.099959E-04 3.915944E-04 4.822823E-04 5.568337E-04 9.525444E-04
1.077554E-03 1.172264E-03 1.208187E-03 1.372062E-03 1.484179E-03
1.681003E-03 1.958248E-03 2.069909E-03 2.216738E-03 3.210988E-03
Phonon frequencies in cm-1 :
- -1.338786E+02 8.594504E+01 1.058487E+02 1.222109E+02 2.090593E+02
- 2.364959E+02 2.572822E+02 2.651664E+02 3.011328E+02 3.257396E+02
- 3.689374E+02 4.297858E+02 4.542924E+02 4.865177E+02 7.047305E+02
Phonon wavevector (reduced coordinates) : 0.26786 0.26786 0.00000
Phonon energies in Hartree :
-6.237561E-04 3.869926E-04 4.766124E-04 5.566447E-04 9.565800E-04
1.033888E-03 1.142194E-03 1.194107E-03 1.334414E-03 1.468728E-03
1.644475E-03 1.979534E-03 2.079177E-03 2.211383E-03 3.183254E-03
Phonon frequencies in cm-1 :
- -1.368986E+02 8.493506E+01 1.046043E+02 1.221694E+02 2.099450E+02
- 2.269123E+02 2.506827E+02 2.620761E+02 2.928700E+02 3.223486E+02
- 3.609205E+02 4.344575E+02 4.563267E+02 4.853425E+02 6.986436E+02
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.00000
Phonon energies in Hartree :
-6.388463E-04 3.812291E-04 4.682768E-04 5.547955E-04 9.635013E-04
9.923424E-04 1.108054E-03 1.174296E-03 1.307064E-03 1.452610E-03
1.608631E-03 1.999458E-03 2.088897E-03 2.203081E-03 3.143618E-03
Phonon frequencies in cm-1 :
- -1.402106E+02 8.367012E+01 1.027749E+02 1.217635E+02 2.114641E+02
- 2.177940E+02 2.431898E+02 2.577282E+02 2.868674E+02 3.188111E+02
- 3.530538E+02 4.388303E+02 4.584599E+02 4.835203E+02 6.899444E+02
Phonon wavevector (reduced coordinates) : 0.23214 0.23214 0.00000
Phonon energies in Hartree :
-6.551642E-04 3.726301E-04 4.565685E-04 5.510079E-04 9.537504E-04
9.709518E-04 1.070419E-03 1.148376E-03 1.289526E-03 1.436000E-03
1.573819E-03 2.018011E-03 2.099055E-03 2.191099E-03 3.089024E-03
Phonon frequencies in cm-1 :
- -1.437919E+02 8.178285E+01 1.002052E+02 1.209323E+02 2.093240E+02
- 2.130993E+02 2.349299E+02 2.520393E+02 2.830182E+02 3.151655E+02
- 3.454133E+02 4.429023E+02 4.606893E+02 4.808905E+02 6.779623E+02
Phonon wavevector (reduced coordinates) : 0.21429 0.21429 0.00000
Phonon energies in Hartree :
-6.725527E-04 3.602714E-04 4.408161E-04 5.447742E-04 9.189452E-04
9.755896E-04 1.030171E-03 1.116745E-03 1.279480E-03 1.419093E-03
1.540223E-03 2.035189E-03 2.109381E-03 2.174120E-03 3.016717E-03
Phonon frequencies in cm-1 :
- -1.476083E+02 7.907043E+01 9.674795E+01 1.195641E+02 2.016852E+02
- 2.141172E+02 2.260964E+02 2.450972E+02 2.808135E+02 3.114550E+02
- 3.380398E+02 4.466724E+02 4.629557E+02 4.771642E+02 6.620928E+02
Phonon wavevector (reduced coordinates) : 0.19643 0.19643 0.00000
Phonon energies in Hartree :
-6.907903E-04 3.440092E-04 4.205184E-04 5.352943E-04 8.886199E-04
9.744427E-04 9.884802E-04 1.078227E-03 1.274557E-03 1.402111E-03
1.507884E-03 2.050987E-03 2.119380E-03 2.149926E-03 2.924861E-03
Phonon frequencies in cm-1 :
- -1.516109E+02 7.550130E+01 9.229312E+01 1.174835E+02 1.950295E+02
- 2.138654E+02 2.169463E+02 2.366435E+02 2.797329E+02 3.077278E+02
- 3.309423E+02 4.501396E+02 4.651502E+02 4.718543E+02 6.419327E+02
Phonon wavevector (reduced coordinates) : 0.17857 0.17857 0.00000
Phonon energies in Hartree :
-7.095837E-04 3.241861E-04 3.954854E-04 5.214519E-04 8.631746E-04
9.467588E-04 9.661366E-04 1.028890E-03 1.273098E-03 1.385293E-03
1.476756E-03 2.065401E-03 2.114717E-03 2.128421E-03 2.813546E-03
Phonon frequencies in cm-1 :
- -1.557356E+02 7.115063E+01 8.679901E+01 1.144455E+02 1.894449E+02
- 2.077895E+02 2.120425E+02 2.258153E+02 2.794128E+02 3.040367E+02
- 3.241104E+02 4.533032E+02 4.641267E+02 4.671345E+02 6.175019E+02
Phonon wavevector (reduced coordinates) : 0.16071 0.16071 0.00000
Phonon energies in Hartree :
-7.285672E-04 3.013005E-04 3.659151E-04 5.018732E-04 8.426210E-04
9.065379E-04 9.491569E-04 9.645821E-04 1.273868E-03 1.368899E-03
1.446775E-03 2.061635E-03 2.078432E-03 2.135877E-03 2.686589E-03
Phonon frequencies in cm-1 :
- -1.599020E+02 6.612781E+01 8.030909E+01 1.101484E+02 1.849339E+02
- 1.989621E+02 2.083159E+02 2.117013E+02 2.795818E+02 3.004386E+02
- 3.175303E+02 4.524766E+02 4.561631E+02 4.687709E+02 5.896382E+02
Speed of sound for this q and mode:
in atomic units: 0.1581644669E-02
in units km/s: 3.46015
Partial Debye temperature for this q and mode:
in atomic units: 0.8223704247E-03
in SI units K : 259.68373
Speed of sound for this q and mode:
in atomic units: 0.1920832293E-02
in units km/s: 4.20219
Partial Debye temperature for this q and mode:
in atomic units: 0.9987298031E-03
in SI units K : 315.37355
Speed of sound for this q and mode:
in atomic units: 0.2634529834E-02
in units km/s: 5.76354
Partial Debye temperature for this q and mode:
in atomic units: 0.1369814258E-02
in SI units K : 432.55262
Phonon wavevector (reduced coordinates) : 0.14286 0.14286 0.00000
Phonon energies in Hartree :
-7.473110E-04 2.757745E-04 3.323536E-04 4.751313E-04 8.265997E-04
8.692108E-04 8.693383E-04 9.335939E-04 1.275809E-03 1.353200E-03
1.417922E-03 1.978342E-03 2.090079E-03 2.141262E-03 2.554230E-03
Phonon frequencies in cm-1 :
- -1.640158E+02 6.052551E+01 7.294318E+01 1.042793E+02 1.814177E+02
- 1.907697E+02 1.907977E+02 2.049002E+02 2.800077E+02 2.969930E+02
- 3.111978E+02 4.341959E+02 4.587193E+02 4.699527E+02 5.605887E+02
Speed of sound for this q and mode:
in atomic units: 0.1628605009E-02
in units km/s: 3.56288
Partial Debye temperature for this q and mode:
in atomic units: 0.8467872837E-03
in SI units K : 267.39396
Speed of sound for this q and mode:
in atomic units: 0.1962736443E-02
in units km/s: 4.29386
Partial Debye temperature for this q and mode:
in atomic units: 0.1020517714E-02
in SI units K : 322.25362
Speed of sound for this q and mode:
in atomic units: 0.2805920045E-02
in units km/s: 6.13849
Partial Debye temperature for this q and mode:
in atomic units: 0.1458927978E-02
in SI units K : 460.69247
Phonon wavevector (reduced coordinates) : 0.12500 0.12500 0.00000
Phonon energies in Hartree :
-7.653406E-04 2.477971E-04 2.955549E-04 4.401010E-04 7.444596E-04
8.144987E-04 8.355710E-04 9.107616E-04 1.278085E-03 1.338475E-03
1.390215E-03 1.846870E-03 2.100344E-03 2.144340E-03 2.433465E-03
Phonon frequencies in cm-1 :
- -1.679728E+02 5.438518E+01 6.486681E+01 9.659100E+01 1.633900E+02
- 1.787618E+02 1.833866E+02 1.998891E+02 2.805072E+02 2.937613E+02
- 3.051170E+02 4.053411E+02 4.609723E+02 4.706283E+02 5.340839E+02
Speed of sound for this q and mode:
in atomic units: 0.1672437272E-02
in units km/s: 3.65878
Partial Debye temperature for this q and mode:
in atomic units: 0.8695777103E-03
in SI units K : 274.59060
Speed of sound for this q and mode:
in atomic units: 0.1994765209E-02
in units km/s: 4.36393
Partial Debye temperature for this q and mode:
in atomic units: 0.1037170955E-02
in SI units K : 327.51230
Speed of sound for this q and mode:
in atomic units: 0.2970338014E-02
in units km/s: 6.49818
Partial Debye temperature for this q and mode:
in atomic units: 0.1544416506E-02
in SI units K : 487.68758
Phonon wavevector (reduced coordinates) : 0.10714 0.10714 0.00000
Phonon energies in Hartree :
-7.821645E-04 2.169719E-04 2.563162E-04 3.963180E-04 5.698683E-04
8.050557E-04 8.056069E-04 8.865208E-04 1.280156E-03 1.325004E-03
1.363360E-03 1.653799E-03 2.109230E-03 2.145182E-03 2.338239E-03
Phonon frequencies in cm-1 :
- -1.716653E+02 4.761982E+01 5.625491E+01 8.698174E+01 1.250716E+02
- 1.766893E+02 1.768103E+02 1.945688E+02 2.809618E+02 2.908049E+02
- 2.992229E+02 3.629670E+02 4.629225E+02 4.708130E+02 5.131842E+02
Speed of sound for this q and mode:
in atomic units: 0.1708455909E-02
in units km/s: 3.73757
Partial Debye temperature for this q and mode:
in atomic units: 0.8883054702E-03
in SI units K : 280.50435
Speed of sound for this q and mode:
in atomic units: 0.2018256781E-02
in units km/s: 4.41532
Partial Debye temperature for this q and mode:
in atomic units: 0.1049385313E-02
in SI units K : 331.36928
Speed of sound for this q and mode:
in atomic units: 0.3120643175E-02
in units km/s: 6.82700
Partial Debye temperature for this q and mode:
in atomic units: 0.1622567131E-02
in SI units K : 512.36557
Phonon wavevector (reduced coordinates) : 0.08929 0.08929 0.00000
Phonon energies in Hartree :
-7.973047E-04 1.726960E-04 2.153531E-04 2.912082E-04 3.441007E-04
7.737247E-04 7.992361E-04 8.620716E-04 1.281758E-03 1.313059E-03
1.328215E-03 1.409812E-03 2.116741E-03 2.144153E-03 2.268754E-03
Phonon frequencies in cm-1 :
- -1.749882E+02 3.790239E+01 4.726454E+01 6.391281E+01 7.552138E+01
- 1.698129E+02 1.754120E+02 1.892029E+02 2.813134E+02 2.881831E+02
- 2.915096E+02 3.094179E+02 4.645709E+02 4.705873E+02 4.979340E+02
Speed of sound for this q and mode:
in atomic units: 0.1631788500E-02
in units km/s: 3.56985
Partial Debye temperature for this q and mode:
in atomic units: 0.8484425284E-03
in SI units K : 267.91664
Speed of sound for this q and mode:
in atomic units: 0.2034851245E-02
in units km/s: 4.45163
Partial Debye temperature for this q and mode:
in atomic units: 0.1058013544E-02
in SI units K : 334.09386
Speed of sound for this q and mode:
in atomic units: 0.3251376095E-02
in units km/s: 7.11301
Partial Debye temperature for this q and mode:
in atomic units: 0.1690541240E-02
in SI units K : 533.83007
Phonon wavevector (reduced coordinates) : 0.07143 0.07143 0.00000
Phonon energies in Hartree :
-8.103245E-04 -4.027410E-04 1.576651E-04 1.732394E-04 2.843408E-04
7.204999E-04 7.947911E-04 8.388464E-04 1.090584E-03 1.282834E-03
1.302892E-03 1.327447E-03 2.122879E-03 2.141852E-03 2.218040E-03
Phonon frequencies in cm-1 :
- -1.778457E+02 -8.839144E+01 3.460348E+01 3.802166E+01 6.240560E+01
- 1.581314E+02 1.744365E+02 1.841055E+02 2.393556E+02 2.815495E+02
- 2.859517E+02 2.913409E+02 4.659180E+02 4.700822E+02 4.868035E+02
Speed of sound for this q and mode:
in atomic units: 0.1862203211E-02
in units km/s: 4.07393
Partial Debye temperature for this q and mode:
in atomic units: 0.9682458240E-03
in SI units K : 305.74749
Speed of sound for this q and mode:
in atomic units: 0.2046153996E-02
in units km/s: 4.47635
Partial Debye temperature for this q and mode:
in atomic units: 0.1063890369E-02
in SI units K : 335.94961
Speed of sound for this q and mode:
in atomic units: 0.3358387695E-02
in units km/s: 7.34712
Partial Debye temperature for this q and mode:
in atomic units: 0.1746181534E-02
in SI units K : 551.39986
Phonon wavevector (reduced coordinates) : 0.05357 0.05357 0.00000
Phonon energies in Hartree :
-8.208499E-04 -6.143356E-04 1.195286E-04 1.303987E-04 2.175896E-04
4.799797E-04 7.917966E-04 8.184106E-04 8.672693E-04 1.283454E-03
1.294727E-03 1.308101E-03 2.127649E-03 2.139001E-03 2.180798E-03
Phonon frequencies in cm-1 :
- -1.801557E+02 -1.348311E+02 2.623350E+01 2.861920E+01 4.775539E+01
- 1.053434E+02 1.737793E+02 1.796204E+02 1.903436E+02 2.816856E+02
- 2.841598E+02 2.870949E+02 4.669649E+02 4.694564E+02 4.786299E+02
Speed of sound for this q and mode:
in atomic units: 0.1882358001E-02
in units km/s: 4.11802
Partial Debye temperature for this q and mode:
in atomic units: 0.9787252341E-03
in SI units K : 309.05662
Speed of sound for this q and mode:
in atomic units: 0.2053541435E-02
in units km/s: 4.49251
Partial Debye temperature for this q and mode:
in atomic units: 0.1067731441E-02
in SI units K : 337.16252
Speed of sound for this q and mode:
in atomic units: 0.3426639514E-02
in units km/s: 7.49643
Partial Debye temperature for this q and mode:
in atomic units: 0.1781668821E-02
in SI units K : 562.60585
Phonon wavevector (reduced coordinates) : 0.03571 0.03571 0.00000
Phonon energies in Hartree :
-8.285830E-04 -7.407612E-04 -4.938549E-04 8.081350E-05 8.712459E-05
1.495485E-04 7.898978E-04 8.023502E-04 8.093022E-04 1.283751E-03
1.288754E-03 1.294756E-03 2.131053E-03 2.136328E-03 2.154677E-03
Phonon frequencies in cm-1 :
- -1.818529E+02 -1.625783E+02 -1.083886E+02 1.773651E+01 1.912164E+01
- 3.282210E+01 1.733625E+02 1.760955E+02 1.776213E+02 2.817508E+02
- 2.828487E+02 2.841662E+02 4.677121E+02 4.688698E+02 4.728970E+02
Speed of sound for this q and mode:
in atomic units: 0.1908998238E-02
in units km/s: 4.17630
Partial Debye temperature for this q and mode:
in atomic units: 0.9925767287E-03
in SI units K : 313.43057
Speed of sound for this q and mode:
in atomic units: 0.2058080423E-02
in units km/s: 4.50244
Partial Debye temperature for this q and mode:
in atomic units: 0.1070091472E-02
in SI units K : 337.90776
Speed of sound for this q and mode:
in atomic units: 0.3532674341E-02
in units km/s: 7.72840
Partial Debye temperature for this q and mode:
in atomic units: 0.1836801246E-02
in SI units K : 580.01527
Phonon wavevector (reduced coordinates) : 0.01786 0.01786 0.00000
Phonon energies in Hartree :
-8.333090E-04 -8.117876E-04 -7.613560E-04 4.080515E-05 4.361382E-05
7.535895E-05 7.888521E-04 7.920635E-04 7.927891E-04 1.283862E-03
1.285111E-03 1.286628E-03 2.133095E-03 2.134449E-03 2.139012E-03
Phonon frequencies in cm-1 :
- -1.828902E+02 -1.781668E+02 -1.670983E+02 8.955695E+00 9.572126E+00
- 1.653938E+01 1.731330E+02 1.738378E+02 1.739971E+02 2.817751E+02
- 2.820492E+02 2.823822E+02 4.681601E+02 4.684574E+02 4.694590E+02
Speed of sound for this q and mode:
in atomic units: 0.1927820422E-02
in units km/s: 4.21748
Partial Debye temperature for this q and mode:
in atomic units: 0.1002363255E-02
in SI units K : 316.52091
Speed of sound for this q and mode:
in atomic units: 0.2060514589E-02
in units km/s: 4.50777
Partial Debye temperature for this q and mode:
in atomic units: 0.1071357107E-02
in SI units K : 338.30742
Speed of sound for this q and mode:
in atomic units: 0.3560298671E-02
in units km/s: 7.78883
Partial Debye temperature for this q and mode:
in atomic units: 0.1851164416E-02
in SI units K : 584.55080
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-8.348986E-04 -8.348986E-04 -8.348986E-04 0.000000E+00 0.000000E+00
0.000000E+00 7.885189E-04 7.885189E-04 7.885189E-04 1.283887E-03
1.283887E-03 1.283887E-03 2.133775E-03 2.133775E-03 2.133775E-03
Phonon frequencies in cm-1 :
- -1.832391E+02 -1.832391E+02 -1.832391E+02 0.000000E+00 0.000000E+00
- 0.000000E+00 1.730599E+02 1.730599E+02 1.730599E+02 2.817805E+02
- 2.817805E+02 2.817805E+02 4.683095E+02 4.683095E+02 4.683095E+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 -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
Symmetry characters of vibration mode # 4
degenerate with vibration modes # 5 to 6
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
Symmetry characters of vibration mode # 7
degenerate with vibration modes # 8 to 9
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
Symmetry characters of vibration mode # 10
degenerate with vibration modes # 11 to 12
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
Symmetry characters of vibration mode # 13
degenerate with vibration modes # 14 to 15
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) : 0.01429 0.01429 0.01429
Phonon energies in Hartree :
-8.196632E-04 -8.196632E-04 -7.717886E-04 4.092742E-05 4.092742E-05
7.439279E-05 7.908976E-04 7.908976E-04 7.915782E-04 1.283377E-03
1.286032E-03 1.286032E-03 2.133989E-03 2.133989E-03 2.138369E-03
Phonon frequencies in cm-1 :
- -1.798953E+02 -1.798953E+02 -1.693880E+02 8.982531E+00 8.982531E+00
- 1.632733E+01 1.735820E+02 1.735820E+02 1.737313E+02 2.816687E+02
- 2.822514E+02 2.822514E+02 4.683564E+02 4.683564E+02 4.693177E+02
Speed of sound for this q and mode:
in atomic units: 0.1973469292E-02
in units km/s: 4.31734
Partial Debye temperature for this q and mode:
in atomic units: 0.1026098220E-02
in SI units K : 324.01581
Speed of sound for this q and mode:
in atomic units: 0.1973469292E-02
in units km/s: 4.31734
Partial Debye temperature for this q and mode:
in atomic units: 0.1026098220E-02
in SI units K : 324.01581
Speed of sound for this q and mode:
in atomic units: 0.3587127858E-02
in units km/s: 7.84753
Partial Debye temperature for this q and mode:
in atomic units: 0.1865114155E-02
in SI units K : 588.95577
Phonon wavevector (reduced coordinates) : 0.02857 0.02857 0.02857
Phonon energies in Hartree :
-7.737658E-04 -7.737658E-04 -5.524067E-04 8.135792E-05 8.135792E-05
1.479728E-04 7.978660E-04 7.978660E-04 8.040579E-04 1.281836E-03
1.292385E-03 1.292385E-03 2.134541E-03 2.134541E-03 2.152135E-03
Phonon frequencies in cm-1 :
- -1.698220E+02 -1.698220E+02 -1.212392E+02 1.785600E+01 1.785600E+01
- 3.247629E+01 1.751113E+02 1.751113E+02 1.764703E+02 2.813304E+02
- 2.836457E+02 2.836457E+02 4.684776E+02 4.684776E+02 4.723390E+02
Speed of sound for this q and mode:
in atomic units: 0.1961488733E-02
in units km/s: 4.29113
Partial Debye temperature for this q and mode:
in atomic units: 0.1019868972E-02
in SI units K : 322.04877
Speed of sound for this q and mode:
in atomic units: 0.1961488733E-02
in units km/s: 4.29113
Partial Debye temperature for this q and mode:
in atomic units: 0.1019868972E-02
in SI units K : 322.04877
Speed of sound for this q and mode:
in atomic units: 0.3567533073E-02
in units km/s: 7.80466
Partial Debye temperature for this q and mode:
in atomic units: 0.1854925917E-02
in SI units K : 585.73858
Phonon wavevector (reduced coordinates) : 0.04286 0.04286 0.04286
Phonon energies in Hartree :
-6.962521E-04 -6.962521E-04 1.209375E-04 1.209375E-04 2.118015E-04
3.422116E-04 8.089477E-04 8.089477E-04 8.473087E-04 1.279228E-03
1.302710E-03 1.302710E-03 2.135177E-03 2.135177E-03 2.175144E-03
Phonon frequencies in cm-1 :
- -1.528097E+02 -1.528097E+02 2.654271E+01 2.654271E+01 4.648506E+01
- 7.510678E+01 1.775435E+02 1.775435E+02 1.859628E+02 2.807580E+02
- 2.859118E+02 2.859118E+02 4.686171E+02 4.686171E+02 4.773889E+02
Speed of sound for this q and mode:
in atomic units: 0.1943818550E-02
in units km/s: 4.25247
Partial Debye temperature for this q and mode:
in atomic units: 0.1010681424E-02
in SI units K : 319.14757
Speed of sound for this q and mode:
in atomic units: 0.1943818550E-02
in units km/s: 4.25247
Partial Debye temperature for this q and mode:
in atomic units: 0.1010681424E-02
in SI units K : 319.14757
Speed of sound for this q and mode:
in atomic units: 0.3404268340E-02
in units km/s: 7.44749
Partial Debye temperature for this q and mode:
in atomic units: 0.1770037010E-02
in SI units K : 558.93282
Phonon wavevector (reduced coordinates) : 0.05714 0.05714 0.05714
Phonon energies in Hartree :
-5.837607E-04 -5.837607E-04 1.596792E-04 1.596792E-04 2.830033E-04
6.582452E-04 8.234279E-04 8.234279E-04 1.016003E-03 1.275505E-03
1.316663E-03 1.316663E-03 2.135518E-03 2.135518E-03 2.207914E-03
Phonon frequencies in cm-1 :
- -1.281207E+02 -1.281207E+02 3.504553E+01 3.504553E+01 6.211205E+01
- 1.444681E+02 1.807215E+02 1.807215E+02 2.229869E+02 2.799410E+02
- 2.889742E+02 2.889742E+02 4.686921E+02 4.686921E+02 4.845810E+02
Speed of sound for this q and mode:
in atomic units: 0.1924882592E-02
in units km/s: 4.21105
Partial Debye temperature for this q and mode:
in atomic units: 0.1000835742E-02
in SI units K : 316.03856
Speed of sound for this q and mode:
in atomic units: 0.1924882592E-02
in units km/s: 4.21105
Partial Debye temperature for this q and mode:
in atomic units: 0.1000835742E-02
in SI units K : 316.03856
Speed of sound for this q and mode:
in atomic units: 0.3411517109E-02
in units km/s: 7.46335
Partial Debye temperature for this q and mode:
in atomic units: 0.1773805981E-02
in SI units K : 560.12296
Phonon wavevector (reduced coordinates) : 0.07143 0.07143 0.07143
Phonon energies in Hartree :
-4.242891E-04 -4.242891E-04 1.988045E-04 1.988045E-04 3.440994E-04
7.268030E-04 8.404390E-04 8.404390E-04 1.270621E-03 1.287753E-03
1.333851E-03 1.333851E-03 2.135126E-03 2.135126E-03 2.252032E-03
Phonon frequencies in cm-1 :
- -9.312069E+01 -9.312069E+01 4.363254E+01 4.363254E+01 7.552109E+01
- 1.595148E+02 1.844550E+02 1.844550E+02 2.788692E+02 2.826292E+02
- 2.927464E+02 2.927464E+02 4.686061E+02 4.686061E+02 4.942640E+02
Speed of sound for this q and mode:
in atomic units: 0.1917220957E-02
in units km/s: 4.19429
Partial Debye temperature for this q and mode:
in atomic units: 0.9968521016E-03
in SI units K : 314.78062
Speed of sound for this q and mode:
in atomic units: 0.1917220957E-02
in units km/s: 4.19429
Partial Debye temperature for this q and mode:
in atomic units: 0.9968521016E-03
in SI units K : 314.78062
Speed of sound for this q and mode:
in atomic units: 0.3318409098E-02
in units km/s: 7.25965
Partial Debye temperature for this q and mode:
in atomic units: 0.1725394807E-02
in SI units K : 544.83594
Phonon wavevector (reduced coordinates) : 0.08571 0.08571 0.08571
Phonon energies in Hartree :
-1.461039E-04 -1.461039E-04 2.498222E-04 2.498222E-04 3.970520E-04
7.562271E-04 8.590345E-04 8.590345E-04 1.264544E-03 1.353877E-03
1.353877E-03 1.535842E-03 2.133572E-03 2.133572E-03 2.310857E-03
Phonon frequencies in cm-1 :
- -3.206611E+01 -3.206611E+01 5.482963E+01 5.482963E+01 8.714283E+01
- 1.659727E+02 1.885363E+02 1.885363E+02 2.775353E+02 2.971416E+02
- 2.971416E+02 3.370784E+02 4.682649E+02 4.682649E+02 5.071744E+02
Speed of sound for this q and mode:
in atomic units: 0.2007685733E-02
in units km/s: 4.39220
Partial Debye temperature for this q and mode:
in atomic units: 0.1043888935E-02
in SI units K : 329.63366
Speed of sound for this q and mode:
in atomic units: 0.2007685733E-02
in units km/s: 4.39220
Partial Debye temperature for this q and mode:
in atomic units: 0.1043888935E-02
in SI units K : 329.63366
Speed of sound for this q and mode:
in atomic units: 0.3190891742E-02
in units km/s: 6.98069
Partial Debye temperature for this q and mode:
in atomic units: 0.1659092620E-02
in SI units K : 523.89939
Phonon wavevector (reduced coordinates) : 0.10000 0.10000 0.10000
Phonon energies in Hartree :
2.335107E-04 2.335107E-04 4.042580E-04 4.042580E-04 4.398330E-04
7.835788E-04 8.782367E-04 8.782367E-04 1.257262E-03 1.376374E-03
1.376374E-03 1.734893E-03 2.130505E-03 2.130505E-03 2.389100E-03
Phonon frequencies in cm-1 :
- 5.124967E+01 5.124967E+01 8.872437E+01 8.872437E+01 9.653218E+01
- 1.719757E+02 1.927507E+02 1.927507E+02 2.759370E+02 3.020792E+02
- 3.020792E+02 3.807650E+02 4.675918E+02 4.675918E+02 5.243468E+02
Speed of sound for this q and mode:
in atomic units: 0.1608513393E-02
in units km/s: 3.51893
Partial Debye temperature for this q and mode:
in atomic units: 0.8363407204E-03
in SI units K : 264.09520
Speed of sound for this q and mode:
in atomic units: 0.1608513393E-02
in units km/s: 3.51893
Partial Debye temperature for this q and mode:
in atomic units: 0.8363407204E-03
in SI units K : 264.09520
Speed of sound for this q and mode:
in atomic units: 0.3029742472E-02
in units km/s: 6.62814
Partial Debye temperature for this q and mode:
in atomic units: 0.1575303640E-02
in SI units K : 497.44096
Phonon wavevector (reduced coordinates) : 0.11429 0.11429 0.11429
Phonon energies in Hartree :
2.751200E-04 2.751200E-04 4.711269E-04 5.533062E-04 5.533062E-04
8.168167E-04 8.970877E-04 8.970877E-04 1.248788E-03 1.400991E-03
1.400991E-03 1.880732E-03 2.125710E-03 2.125710E-03 2.488784E-03
Phonon frequencies in cm-1 :
- 6.038186E+01 6.038186E+01 1.034004E+02 1.214367E+02 1.214367E+02
- 1.792705E+02 1.968880E+02 1.968880E+02 2.740773E+02 3.074820E+02
- 3.074820E+02 4.127730E+02 4.665394E+02 4.665394E+02 5.462249E+02
Speed of sound for this q and mode:
in atomic units: 0.1658242961E-02
in units km/s: 3.62772
Partial Debye temperature for this q and mode:
in atomic units: 0.8621974297E-03
in SI units K : 272.26009
Speed of sound for this q and mode:
in atomic units: 0.1658242961E-02
in units km/s: 3.62772
Partial Debye temperature for this q and mode:
in atomic units: 0.8621974297E-03
in SI units K : 272.26009
Speed of sound for this q and mode:
in atomic units: 0.2839644102E-02
in units km/s: 6.21226
Partial Debye temperature for this q and mode:
in atomic units: 0.1476462680E-02
in SI units K : 466.22949
Phonon wavevector (reduced coordinates) : 0.12857 0.12857 0.12857
Phonon energies in Hartree :
3.054842E-04 3.054842E-04 4.913744E-04 6.595005E-04 6.595005E-04
8.577147E-04 9.147692E-04 9.147692E-04 1.239156E-03 1.427361E-03
1.427361E-03 1.979758E-03 2.119132E-03 2.119132E-03 2.603630E-03
Phonon frequencies in cm-1 :
- 6.704603E+01 6.704603E+01 1.078442E+02 1.447436E+02 1.447436E+02
- 1.882466E+02 2.007686E+02 2.007686E+02 2.719633E+02 3.132695E+02
- 3.132695E+02 4.345066E+02 4.650957E+02 4.650957E+02 5.714308E+02
Speed of sound for this q and mode:
in atomic units: 0.1636674222E-02
in units km/s: 3.58054
Partial Debye temperature for this q and mode:
in atomic units: 0.8509828417E-03
in SI units K : 268.71881
Speed of sound for this q and mode:
in atomic units: 0.1636674222E-02
in units km/s: 3.58054
Partial Debye temperature for this q and mode:
in atomic units: 0.8509828417E-03
in SI units K : 268.71881
Speed of sound for this q and mode:
in atomic units: 0.2632606739E-02
in units km/s: 5.75933
Partial Debye temperature for this q and mode:
in atomic units: 0.1368814352E-02
in SI units K : 432.23687
Phonon wavevector (reduced coordinates) : 0.14286 0.14286 0.14286
Phonon energies in Hartree :
3.319791E-04 3.319791E-04 5.026751E-04 7.389992E-04 7.389992E-04
9.052863E-04 9.308572E-04 9.308572E-04 1.228406E-03 1.455076E-03
1.455076E-03 2.045117E-03 2.110873E-03 2.110873E-03 2.721515E-03
Phonon frequencies in cm-1 :
- 7.286099E+01 7.286099E+01 1.103244E+02 1.621916E+02 1.621916E+02
- 1.986874E+02 2.042995E+02 2.042995E+02 2.696040E+02 3.193524E+02
- 3.193524E+02 4.488514E+02 4.632831E+02 4.632831E+02 5.973035E+02
Speed of sound for this q and mode:
in atomic units: 0.1600761940E-02
in units km/s: 3.50197
Partial Debye temperature for this q and mode:
in atomic units: 0.8323103805E-03
in SI units K : 262.82252
Speed of sound for this q and mode:
in atomic units: 0.1600761940E-02
in units km/s: 3.50197
Partial Debye temperature for this q and mode:
in atomic units: 0.8323103805E-03
in SI units K : 262.82252
Speed of sound for this q and mode:
in atomic units: 0.2632606739E-02
in units km/s: 5.75933
Partial Debye temperature for this q and mode:
in atomic units: 0.1368814352E-02
in SI units K : 432.23687
Phonon wavevector (reduced coordinates) : 0.15714 0.15714 0.15714
Phonon energies in Hartree :
3.557069E-04 3.557069E-04 5.077208E-04 8.005735E-04 8.005735E-04
9.456881E-04 9.456881E-04 9.575470E-04 1.216574E-03 1.483699E-03
1.483699E-03 2.088748E-03 2.101162E-03 2.101162E-03 2.832263E-03
Phonon frequencies in cm-1 :
- 7.806865E+01 7.806865E+01 1.114318E+02 1.757056E+02 1.757056E+02
- 2.075546E+02 2.075546E+02 2.101573E+02 2.670072E+02 3.256344E+02
- 3.256344E+02 4.584272E+02 4.611517E+02 4.611517E+02 6.216100E+02
Phonon wavevector (reduced coordinates) : 0.17143 0.17143 0.17143
Phonon energies in Hartree :
3.770546E-04 3.770546E-04 5.088932E-04 8.492495E-04 8.492495E-04
9.607282E-04 9.607282E-04 1.012594E-03 1.203678E-03 1.512800E-03
1.512800E-03 2.090297E-03 2.090297E-03 2.118354E-03 2.930547E-03
Phonon frequencies in cm-1 :
- 8.275392E+01 8.275392E+01 1.116892E+02 1.863887E+02 1.863887E+02
- 2.108555E+02 2.108555E+02 2.222386E+02 2.641769E+02 3.320211E+02
- 3.320211E+02 4.587672E+02 4.587672E+02 4.649250E+02 6.431808E+02
Phonon wavevector (reduced coordinates) : 0.18571 0.18571 0.18571
Phonon energies in Hartree :
3.963397E-04 3.963397E-04 5.079616E-04 8.873479E-04 8.873479E-04
9.787648E-04 9.787648E-04 1.068952E-03 1.189711E-03 1.541989E-03
1.541989E-03 2.078591E-03 2.078591E-03 2.138379E-03 3.014726E-03
Phonon frequencies in cm-1 :
- 8.698651E+01 8.698651E+01 1.114847E+02 1.947503E+02 1.947503E+02
- 2.148141E+02 2.148141E+02 2.346079E+02 2.611115E+02 3.384274E+02
- 3.384274E+02 4.561981E+02 4.561981E+02 4.693199E+02 6.616558E+02
Phonon wavevector (reduced coordinates) : 0.20000 0.20000 0.20000
Phonon energies in Hartree :
4.139567E-04 4.139567E-04 5.061270E-04 9.155348E-04 9.155348E-04
1.003059E-03 1.003059E-03 1.125555E-03 1.174644E-03 1.570933E-03
1.570933E-03 2.066318E-03 2.066318E-03 2.151382E-03 3.085242E-03
Phonon frequencies in cm-1 :
- 9.085299E+01 9.085299E+01 1.110820E+02 2.009367E+02 2.009367E+02
- 2.201460E+02 2.201460E+02 2.470307E+02 2.578045E+02 3.447799E+02
- 3.447799E+02 4.535045E+02 4.535045E+02 4.721738E+02 6.771323E+02
Phonon wavevector (reduced coordinates) : 0.21429 0.21429 0.21429
Phonon energies in Hartree :
4.303658E-04 4.303658E-04 5.041585E-04 9.353954E-04 9.353954E-04
1.034717E-03 1.034717E-03 1.158433E-03 1.181625E-03 1.599343E-03
1.599343E-03 2.053680E-03 2.053680E-03 2.158902E-03 3.143555E-03
Phonon frequencies in cm-1 :
- 9.445438E+01 9.445438E+01 1.106500E+02 2.052956E+02 2.052956E+02
- 2.270941E+02 2.270941E+02 2.542466E+02 2.593368E+02 3.510152E+02
- 3.510152E+02 4.507307E+02 4.507307E+02 4.738242E+02 6.899305E+02
Phonon wavevector (reduced coordinates) : 0.22857 0.22857 0.22857
Phonon energies in Hartree :
4.459987E-04 4.459987E-04 5.025271E-04 9.498938E-04 9.498938E-04
1.072216E-03 1.072216E-03 1.141041E-03 1.236585E-03 1.626959E-03
1.626959E-03 2.040801E-03 2.040801E-03 2.161906E-03 3.191504E-03
Phonon frequencies in cm-1 :
- 9.788540E+01 9.788540E+01 1.102919E+02 2.084776E+02 2.084776E+02
- 2.353243E+02 2.353243E+02 2.504295E+02 2.713991E+02 3.570761E+02
- 3.570761E+02 4.479040E+02 4.479040E+02 4.744836E+02 7.004542E+02
Phonon wavevector (reduced coordinates) : 0.24286 0.24286 0.24286
Phonon energies in Hartree :
4.611503E-04 4.611503E-04 5.015153E-04 9.611226E-04 9.611226E-04
1.113783E-03 1.113783E-03 1.122456E-03 1.289991E-03 1.653534E-03
1.653534E-03 2.027742E-03 2.027742E-03 2.161044E-03 3.230945E-03
Phonon frequencies in cm-1 :
- 1.012108E+02 1.012108E+02 1.100699E+02 2.109420E+02 2.109420E+02
- 2.444472E+02 2.444472E+02 2.463506E+02 2.831203E+02 3.629088E+02
- 3.629088E+02 4.450380E+02 4.450380E+02 4.742943E+02 7.091106E+02
Phonon wavevector (reduced coordinates) : 0.25714 0.25714 0.25714
Phonon energies in Hartree :
4.759279E-04 4.759279E-04 5.013030E-04 9.697863E-04 9.697863E-04
1.102713E-03 1.158169E-03 1.158169E-03 1.341493E-03 1.678831E-03
1.678831E-03 2.014542E-03 2.014542E-03 2.156781E-03 3.263548E-03
Phonon frequencies in cm-1 :
- 1.044541E+02 1.044541E+02 1.100233E+02 2.128435E+02 2.128435E+02
- 2.420175E+02 2.541886E+02 2.541886E+02 2.944237E+02 3.684608E+02
- 3.684608E+02 4.421410E+02 4.421410E+02 4.733587E+02 7.162659E+02
Phonon wavevector (reduced coordinates) : 0.27143 0.27143 0.27143
Phonon energies in Hartree :
4.902762E-04 4.902762E-04 5.020266E-04 9.758454E-04 9.758454E-04
1.081907E-03 1.204331E-03 1.204331E-03 1.390816E-03 1.702612E-03
1.702612E-03 2.001254E-03 2.001254E-03 2.149492E-03 3.290702E-03
Phonon frequencies in cm-1 :
- 1.076032E+02 1.076032E+02 1.101821E+02 2.141733E+02 2.141733E+02
- 2.374512E+02 2.643201E+02 2.643201E+02 3.052488E+02 3.736801E+02
- 3.736801E+02 4.392246E+02 4.392246E+02 4.717589E+02 7.222257E+02
Phonon wavevector (reduced coordinates) : 0.28571 0.28571 0.28571
Phonon energies in Hartree :
5.038119E-04 5.040494E-04 5.040494E-04 9.790234E-04 9.790234E-04
1.060201E-03 1.251252E-03 1.251252E-03 1.437740E-03 1.724637E-03
1.724637E-03 1.987990E-03 1.987990E-03 2.139511E-03 3.313507E-03
Phonon frequencies in cm-1 :
- 1.105739E+02 1.106261E+02 1.106261E+02 2.148708E+02 2.148708E+02
- 2.326872E+02 2.746180E+02 2.746180E+02 3.155474E+02 3.785141E+02
- 3.785141E+02 4.363133E+02 4.363133E+02 4.695683E+02 7.272308E+02
Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.30000
Phonon energies in Hartree :
5.067810E-04 5.170834E-04 5.170834E-04 9.790530E-04 9.790530E-04
1.037819E-03 1.297953E-03 1.297953E-03 1.482094E-03 1.744662E-03
1.744662E-03 1.974948E-03 1.974948E-03 2.127168E-03 3.332797E-03
Phonon frequencies in cm-1 :
- 1.112256E+02 1.134867E+02 1.134867E+02 2.148773E+02 2.148773E+02
- 2.277749E+02 2.848677E+02 2.848677E+02 3.252820E+02 3.829090E+02
- 3.829090E+02 4.334509E+02 4.334509E+02 4.668593E+02 7.314644E+02
Phonon wavevector (reduced coordinates) : 0.31429 0.31429 0.31429
Phonon energies in Hartree :
5.110366E-04 5.292427E-04 5.292427E-04 9.757793E-04 9.757793E-04
1.015034E-03 1.343567E-03 1.343567E-03 1.523747E-03 1.762429E-03
1.762429E-03 1.962427E-03 1.962427E-03 2.112805E-03 3.349194E-03
Phonon frequencies in cm-1 :
- 1.121596E+02 1.161553E+02 1.161553E+02 2.141588E+02 2.141588E+02
- 2.227742E+02 2.948790E+02 2.948790E+02 3.344239E+02 3.868085E+02
- 3.868085E+02 4.307028E+02 4.307028E+02 4.637072E+02 7.350632E+02
Phonon wavevector (reduced coordinates) : 0.32857 0.32857 0.32857
Phonon energies in Hartree :
5.166336E-04 5.404393E-04 5.404393E-04 9.691988E-04 9.691988E-04
9.921492E-04 1.387394E-03 1.387394E-03 1.562607E-03 1.777679E-03
1.777679E-03 1.950818E-03 1.950818E-03 2.096787E-03 3.363164E-03
Phonon frequencies in cm-1 :
- 1.133880E+02 1.186127E+02 1.186127E+02 2.127145E+02 2.127145E+02
- 2.177516E+02 3.044978E+02 3.044978E+02 3.429527E+02 3.901554E+02
- 3.901554E+02 4.281551E+02 4.281551E+02 4.601916E+02 7.381292E+02
Phonon wavevector (reduced coordinates) : 0.34286 0.34286 0.34286
Phonon energies in Hartree :
5.235464E-04 5.506313E-04 5.506313E-04 9.594715E-04 9.594715E-04
9.694758E-04 1.428898E-03 1.428898E-03 1.598620E-03 1.790158E-03
1.790158E-03 1.940575E-03 1.940575E-03 2.079497E-03 3.375063E-03
Phonon frequencies in cm-1 :
- 1.149051E+02 1.208496E+02 1.208496E+02 2.105796E+02 2.105796E+02
- 2.127753E+02 3.136068E+02 3.136068E+02 3.508564E+02 3.928943E+02
- 3.928943E+02 4.259070E+02 4.259070E+02 4.563969E+02 7.407407E+02
Phonon wavevector (reduced coordinates) : 0.35714 0.35714 0.35714
Phonon energies in Hartree :
5.316451E-04 5.598131E-04 5.598131E-04 9.469201E-04 9.469201E-04
9.473178E-04 1.467678E-03 1.467678E-03 1.631767E-03 1.799673E-03
1.799673E-03 1.932143E-03 1.932143E-03 2.061333E-03 3.385172E-03
Phonon frequencies in cm-1 :
- 1.166826E+02 1.228648E+02 1.228648E+02 2.078249E+02 2.078249E+02
- 2.079122E+02 3.221180E+02 3.221180E+02 3.581315E+02 3.949826E+02
- 3.949826E+02 4.240563E+02 4.240563E+02 4.524103E+02 7.429595E+02
Phonon wavevector (reduced coordinates) : 0.37143 0.37143 0.37143
Phonon energies in Hartree :
5.406878E-04 5.680027E-04 5.680027E-04 9.259625E-04 9.320210E-04
9.320210E-04 1.503420E-03 1.503420E-03 1.662074E-03 1.806180E-03
1.806180E-03 1.925845E-03 1.925845E-03 2.042695E-03 3.393721E-03
Phonon frequencies in cm-1 :
- 1.186673E+02 1.246622E+02 1.246622E+02 2.032253E+02 2.045550E+02
- 2.045550E+02 3.299624E+02 3.299624E+02 3.647831E+02 3.964108E+02
- 3.964108E+02 4.226741E+02 4.226741E+02 4.483196E+02 7.448358E+02
Phonon wavevector (reduced coordinates) : 0.38571 0.38571 0.38571
Phonon energies in Hartree :
5.503329E-04 5.752303E-04 5.752303E-04 9.056817E-04 9.153877E-04
9.153877E-04 1.535850E-03 1.535850E-03 1.689602E-03 1.809910E-03
1.809910E-03 1.921747E-03 1.921747E-03 2.023973E-03 3.400900E-03
Phonon frequencies in cm-1 :
- 1.207841E+02 1.262485E+02 1.262485E+02 1.987742E+02 2.009044E+02
- 2.009044E+02 3.370800E+02 3.370800E+02 3.708247E+02 3.972293E+02
- 3.972293E+02 4.217747E+02 4.217747E+02 4.442108E+02 7.464113E+02
Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.40000
Phonon energies in Hartree :
5.601681E-04 5.815291E-04 5.815291E-04 8.867402E-04 8.977487E-04
8.977487E-04 1.564706E-03 1.564706E-03 1.714440E-03 1.811418E-03
1.811418E-03 1.919587E-03 1.919587E-03 2.005544E-03 3.406867E-03
Phonon frequencies in cm-1 :
- 1.229427E+02 1.276309E+02 1.276309E+02 1.946170E+02 1.970331E+02
- 1.970331E+02 3.434134E+02 3.434134E+02 3.762762E+02 3.975603E+02
- 3.975603E+02 4.213006E+02 4.213006E+02 4.401660E+02 7.477210E+02
Phonon wavevector (reduced coordinates) : 0.41429 0.41429 0.41429
Phonon energies in Hartree :
5.697502E-04 5.869289E-04 5.869289E-04 8.694083E-04 8.799200E-04
8.799200E-04 1.589738E-03 1.589738E-03 1.736693E-03 1.811486E-03
1.811486E-03 1.918862E-03 1.918862E-03 1.987763E-03 3.411758E-03
Phonon frequencies in cm-1 :
- 1.250457E+02 1.288160E+02 1.288160E+02 1.908131E+02 1.931201E+02
- 1.931201E+02 3.489072E+02 3.489072E+02 3.811601E+02 3.975752E+02
- 3.975752E+02 4.211414E+02 4.211414E+02 4.362635E+02 7.487944E+02
Phonon wavevector (reduced coordinates) : 0.42857 0.42857 0.42857
Phonon energies in Hartree :
5.786449E-04 5.914531E-04 5.914531E-04 8.539727E-04 8.627717E-04
8.627717E-04 1.610732E-03 1.610732E-03 1.756442E-03 1.810904E-03
1.810904E-03 1.919011E-03 1.919011E-03 1.970983E-03 3.415688E-03
Phonon frequencies in cm-1 :
- 1.269979E+02 1.298090E+02 1.298090E+02 1.874254E+02 1.893565E+02
- 1.893565E+02 3.535149E+02 3.535149E+02 3.854944E+02 3.974475E+02
- 3.974475E+02 4.211742E+02 4.211742E+02 4.325807E+02 7.496568E+02
Phonon wavevector (reduced coordinates) : 0.44286 0.44286 0.44286
Phonon energies in Hartree :
5.864604E-04 5.951197E-04 5.951197E-04 8.407378E-04 8.471870E-04
8.471870E-04 1.627567E-03 1.627567E-03 1.773692E-03 1.810280E-03
1.810280E-03 1.919566E-03 1.919566E-03 1.955589E-03 3.418753E-03
Phonon frequencies in cm-1 :
- 1.287132E+02 1.306137E+02 1.306137E+02 1.845206E+02 1.859361E+02
- 1.859361E+02 3.572097E+02 3.572097E+02 3.892804E+02 3.973106E+02
- 3.973106E+02 4.212961E+02 4.212961E+02 4.292022E+02 7.503297E+02
Phonon wavevector (reduced coordinates) : 0.45714 0.45714 0.45714
Phonon energies in Hartree :
5.928696E-04 5.979436E-04 5.979436E-04 8.300152E-04 8.340120E-04
8.340120E-04 1.640267E-03 1.640267E-03 1.788288E-03 1.809933E-03
1.809933E-03 1.920207E-03 1.920207E-03 1.942075E-03 3.421041E-03
Phonon frequencies in cm-1 :
- 1.301198E+02 1.312335E+02 1.312335E+02 1.821673E+02 1.830445E+02
- 1.830445E+02 3.599969E+02 3.599969E+02 3.924839E+02 3.972344E+02
- 3.972344E+02 4.214368E+02 4.214368E+02 4.262362E+02 7.508317E+02
Phonon wavevector (reduced coordinates) : 0.47143 0.47143 0.47143
Phonon energies in Hartree :
5.976210E-04 5.999411E-04 5.999411E-04 8.221006E-04 8.239967E-04
8.239967E-04 1.649014E-03 1.649014E-03 1.799788E-03 1.809894E-03
1.809894E-03 1.920747E-03 1.920747E-03 1.931151E-03 3.422620E-03
Phonon frequencies in cm-1 :
- 1.311626E+02 1.316718E+02 1.316718E+02 1.804302E+02 1.808464E+02
- 1.808464E+02 3.619168E+02 3.619168E+02 3.950078E+02 3.972259E+02
- 3.972259E+02 4.215552E+02 4.215552E+02 4.238387E+02 7.511782E+02
Phonon wavevector (reduced coordinates) : 0.48571 0.48571 0.48571
Phonon energies in Hartree :
6.005396E-04 6.011294E-04 6.011294E-04 8.172411E-04 8.177333E-04
8.177333E-04 1.654091E-03 1.654091E-03 1.807377E-03 1.810005E-03
1.810005E-03 1.921093E-03 1.921093E-03 1.923828E-03 3.423544E-03
Phonon frequencies in cm-1 :
- 1.318032E+02 1.319327E+02 1.319327E+02 1.793637E+02 1.794717E+02
- 1.794717E+02 3.630311E+02 3.630311E+02 3.966735E+02 3.972501E+02
- 3.972501E+02 4.216312E+02 4.216312E+02 4.222314E+02 7.513811E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
6.015236E-04 6.015236E-04 6.015236E-04 8.156019E-04 8.156019E-04
8.156019E-04 1.655750E-03 1.655750E-03 1.810069E-03 1.810069E-03
1.810069E-03 1.921211E-03 1.921211E-03 1.921211E-03 3.423849E-03
Phonon frequencies in cm-1 :
- 1.320192E+02 1.320192E+02 1.320192E+02 1.790039E+02 1.790039E+02
- 1.790039E+02 3.633951E+02 3.633951E+02 3.972643E+02 3.972643E+02
- 3.972643E+02 4.216572E+02 4.216572E+02 4.216572E+02 7.514479E+02
Phonon wavevector (reduced coordinates) : 0.48214 0.50000 0.48214
Phonon energies in Hartree :
6.005943E-04 6.009180E-04 6.012120E-04 8.170777E-04 8.175928E-04
8.182855E-04 1.652584E-03 1.655450E-03 1.807641E-03 1.809227E-03
1.810400E-03 1.920740E-03 1.921761E-03 1.923622E-03 3.423530E-03
Phonon frequencies in cm-1 :
- 1.318152E+02 1.318863E+02 1.319508E+02 1.793278E+02 1.794409E+02
- 1.795929E+02 3.627003E+02 3.633294E+02 3.967312E+02 3.970795E+02
- 3.973370E+02 4.215536E+02 4.217778E+02 4.221863E+02 7.513780E+02
Phonon wavevector (reduced coordinates) : 0.46429 0.50000 0.46429
Phonon energies in Hartree :
5.978125E-04 5.991116E-04 6.002801E-04 8.214868E-04 8.234982E-04
8.261183E-04 1.642935E-03 1.654380E-03 1.800741E-03 1.806876E-03
1.811556E-03 1.919318E-03 1.923179E-03 1.930623E-03 3.422544E-03
Phonon frequencies in cm-1 :
- 1.312047E+02 1.314898E+02 1.317463E+02 1.802955E+02 1.807370E+02
- 1.813120E+02 3.605825E+02 3.630944E+02 3.952170E+02 3.965634E+02
- 3.975905E+02 4.212416E+02 4.220890E+02 4.237229E+02 7.511615E+02
Phonon wavevector (reduced coordinates) : 0.44643 0.50000 0.44643
Phonon energies in Hartree :
5.932086E-04 5.961338E-04 5.987364E-04 8.287741E-04 8.331151E-04
8.384839E-04 1.626469E-03 1.651991E-03 1.790390E-03 1.803408E-03
1.813896E-03 1.916928E-03 1.924943E-03 1.941657E-03 3.420798E-03
Phonon frequencies in cm-1 :
- 1.301942E+02 1.308363E+02 1.314075E+02 1.818949E+02 1.828476E+02
- 1.840259E+02 3.569687E+02 3.625700E+02 3.929453E+02 3.958022E+02
- 3.981042E+02 4.207170E+02 4.224762E+02 4.261444E+02 7.507783E+02
Phonon wavevector (reduced coordinates) : 0.42857 0.50000 0.42857
Phonon energies in Hartree :
5.868638E-04 5.920301E-04 5.965957E-04 8.388514E-04 8.461091E-04
8.544710E-04 1.602934E-03 1.647292E-03 1.777997E-03 1.799198E-03
1.817728E-03 1.913541E-03 1.926551E-03 1.956079E-03 3.418144E-03
Phonon frequencies in cm-1 :
- 1.288017E+02 1.299356E+02 1.309376E+02 1.841066E+02 1.856995E+02
- 1.875347E+02 3.518034E+02 3.615388E+02 3.902251E+02 3.948783E+02
- 3.989453E+02 4.199737E+02 4.228290E+02 4.293097E+02 7.501958E+02
Phonon wavevector (reduced coordinates) : 0.41071 0.50000 0.41071
Phonon energies in Hartree :
5.789309E-04 5.868569E-04 5.938795E-04 8.516006E-04 8.620360E-04
8.730066E-04 1.572332E-03 1.638854E-03 1.765161E-03 1.794474E-03
1.823135E-03 1.909124E-03 1.927704E-03 1.973306E-03 3.414382E-03
Phonon frequencies in cm-1 :
- 1.270606E+02 1.288002E+02 1.303415E+02 1.869047E+02 1.891950E+02
- 1.916028E+02 3.450870E+02 3.596869E+02 3.874080E+02 3.938414E+02
- 4.001319E+02 4.190044E+02 4.230821E+02 4.330906E+02 7.493702E+02
Phonon wavevector (reduced coordinates) : 0.39286 0.50000 0.39286
Phonon energies in Hartree :
5.696393E-04 5.806768E-04 5.906166E-04 8.668791E-04 8.803806E-04
8.929853E-04 1.534928E-03 1.625118E-03 1.753316E-03 1.789302E-03
1.829972E-03 1.903642E-03 1.928361E-03 1.992841E-03 3.409269E-03
Phonon frequencies in cm-1 :
- 1.250214E+02 1.274438E+02 1.296254E+02 1.902580E+02 1.932212E+02
- 1.959876E+02 3.368778E+02 3.566721E+02 3.848084E+02 3.927064E+02
- 4.016324E+02 4.178012E+02 4.232264E+02 4.373779E+02 7.482481E+02
Phonon wavevector (reduced coordinates) : 0.37500 0.50000 0.37500
Phonon energies in Hartree :
5.592846E-04 5.735536E-04 5.868424E-04 8.845249E-04 9.006028E-04
9.133689E-04 1.491172E-03 1.605067E-03 1.743065E-03 1.783631E-03
1.837956E-03 1.897062E-03 1.928719E-03 2.014252E-03 3.402530E-03
Phonon frequencies in cm-1 :
- 1.227488E+02 1.258805E+02 1.287970E+02 1.941308E+02 1.976595E+02
- 2.004613E+02 3.272745E+02 3.522714E+02 3.825586E+02 3.914619E+02
- 4.033848E+02 4.163569E+02 4.233049E+02 4.420773E+02 7.467691E+02
Phonon wavevector (reduced coordinates) : 0.35714 0.50000 0.35714
Phonon energies in Hartree :
5.482109E-04 5.655493E-04 5.825995E-04 9.043614E-04 9.221809E-04
9.332470E-04 1.441600E-03 1.578686E-03 1.733766E-03 1.777339E-03
1.846763E-03 1.889355E-03 1.929164E-03 2.037153E-03 3.393870E-03
Phonon frequencies in cm-1 :
- 1.203184E+02 1.241237E+02 1.278658E+02 1.984844E+02 2.023953E+02
- 2.048240E+02 3.163946E+02 3.464815E+02 3.805177E+02 3.900808E+02
- 4.053177E+02 4.146656E+02 4.234026E+02 4.471033E+02 7.448685E+02
Phonon wavevector (reduced coordinates) : 0.33929 0.50000 0.33929
Phonon energies in Hartree :
5.367909E-04 5.567223E-04 5.779361E-04 9.262019E-04 9.446406E-04
9.518601E-04 1.386764E-03 1.546682E-03 1.723885E-03 1.770269E-03
1.856087E-03 1.880505E-03 1.930198E-03 2.061176E-03 3.382993E-03
Phonon frequencies in cm-1 :
- 1.178120E+02 1.221864E+02 1.268423E+02 2.032778E+02 2.073246E+02
- 2.089092E+02 3.043594E+02 3.394574E+02 3.783490E+02 3.885290E+02
- 4.073641E+02 4.127232E+02 4.236295E+02 4.523758E+02 7.424811E+02
Phonon wavevector (reduced coordinates) : 0.32143 0.50000 0.32143
Phonon energies in Hartree :
5.254073E-04 5.471278E-04 5.729056E-04 9.498530E-04 9.675726E-04
9.685964E-04 1.327177E-03 1.509934E-03 1.711659E-03 1.762263E-03
1.865677E-03 1.870502E-03 1.932309E-03 2.085974E-03 3.369620E-03
Phonon frequencies in cm-1 :
- 1.153136E+02 1.200807E+02 1.257383E+02 2.084686E+02 2.123576E+02
- 2.125823E+02 2.912816E+02 3.313923E+02 3.756658E+02 3.867721E+02
- 4.094687E+02 4.105276E+02 4.240928E+02 4.578184E+02 7.395462E+02
Phonon wavevector (reduced coordinates) : 0.30357 0.50000 0.30357
Phonon energies in Hartree :
5.144359E-04 5.368173E-04 5.675655E-04 9.751179E-04 9.829666E-04
9.906373E-04 1.263277E-03 1.469204E-03 1.695529E-03 1.753184E-03
1.859343E-03 1.875346E-03 1.935831E-03 2.111212E-03 3.353524E-03
Phonon frequencies in cm-1 :
- 1.129056E+02 1.178178E+02 1.245662E+02 2.140137E+02 2.157362E+02
- 2.174198E+02 2.772571E+02 3.224530E+02 3.721255E+02 3.847795E+02
- 4.080787E+02 4.115908E+02 4.248658E+02 4.633575E+02 7.360135E+02
Phonon wavevector (reduced coordinates) : 0.28571 0.50000 0.28571
Phonon energies in Hartree :
5.042297E-04 5.258360E-04 5.619761E-04 9.945542E-04 1.001800E-03
1.013562E-03 1.195404E-03 1.425078E-03 1.674280E-03 1.742926E-03
1.847036E-03 1.884971E-03 1.940839E-03 2.136572E-03 3.334556E-03
Phonon frequencies in cm-1 :
- 1.106656E+02 1.154077E+02 1.233395E+02 2.182794E+02 2.198696E+02
- 2.224512E+02 2.623609E+02 3.127686E+02 3.674619E+02 3.825280E+02
- 4.053775E+02 4.137033E+02 4.259650E+02 4.689234E+02 7.318505E+02
Phonon wavevector (reduced coordinates) : 0.26786 0.50000 0.26786
Phonon energies in Hartree :
4.951033E-04 5.142136E-04 5.562001E-04 1.002849E-03 1.029704E-03
1.036134E-03 1.123907E-03 1.377997E-03 1.647029E-03 1.731424E-03
1.833588E-03 1.894477E-03 1.947140E-03 2.161756E-03 3.312686E-03
Phonon frequencies in cm-1 :
- 1.086626E+02 1.128568E+02 1.220718E+02 2.201000E+02 2.259939E+02
- 2.274052E+02 2.466690E+02 3.024353E+02 3.614810E+02 3.800036E+02
- 4.024261E+02 4.157896E+02 4.273478E+02 4.744507E+02 7.270506E+02
Phonon wavevector (reduced coordinates) : 0.25000 0.50000 0.25000
Phonon energies in Hartree :
4.873187E-04 5.019429E-04 5.503018E-04 1.005480E-03 1.050841E-03
1.058191E-03 1.058641E-03 1.328270E-03 1.613131E-03 1.718662E-03
1.819010E-03 1.903820E-03 1.954340E-03 2.186488E-03 3.288040E-03
Phonon frequencies in cm-1 :
- 1.069541E+02 1.101637E+02 1.207773E+02 2.206774E+02 2.306329E+02
- 2.322462E+02 2.323448E+02 2.915216E+02 3.540413E+02 3.772027E+02
- 3.992266E+02 4.178401E+02 4.289281E+02 4.798787E+02 7.216415E+02
Phonon wavevector (reduced coordinates) : 0.23214 0.50000 0.23214
Phonon energies in Hartree :
4.810714E-04 4.889362E-04 5.443468E-04 9.611258E-04 1.016995E-03
1.079613E-03 1.088430E-03 1.276086E-03 1.572101E-03 1.704671E-03
1.803309E-03 1.912967E-03 1.961946E-03 2.210517E-03 3.260934E-03
Phonon frequencies in cm-1 :
- 1.055830E+02 1.073091E+02 1.194703E+02 2.109427E+02 2.232045E+02
- 2.369477E+02 2.388829E+02 2.800684E+02 3.450364E+02 3.741320E+02
- 3.957805E+02 4.198477E+02 4.305975E+02 4.851525E+02 7.156923E+02
Phonon wavevector (reduced coordinates) : 0.21429 0.50000 0.21429
Phonon energies in Hartree :
4.749436E-04 4.764795E-04 5.384016E-04 8.771168E-04 1.014201E-03
1.100312E-03 1.118903E-03 1.221485E-03 1.523610E-03 1.689528E-03
1.786487E-03 1.921882E-03 1.969447E-03 2.233620E-03 3.231889E-03
Phonon frequencies in cm-1 :
- 1.042381E+02 1.045752E+02 1.181655E+02 1.925049E+02 2.225914E+02
- 2.414906E+02 2.455707E+02 2.680849E+02 3.343937E+02 3.708085E+02
- 3.920886E+02 4.218044E+02 4.322437E+02 4.902229E+02 7.093175E+02
Phonon wavevector (reduced coordinates) : 0.19643 0.50000 0.19643
Phonon energies in Hartree :
4.593988E-04 4.735745E-04 5.325344E-04 7.845122E-04 1.010106E-03
1.120226E-03 1.149901E-03 1.164325E-03 1.467583E-03 1.673357E-03
1.768545E-03 1.930516E-03 1.976366E-03 2.255598E-03 3.201629E-03
Phonon frequencies in cm-1 :
- 1.008264E+02 1.039376E+02 1.168778E+02 1.721805E+02 2.216925E+02
- 2.458612E+02 2.523742E+02 2.555398E+02 3.220973E+02 3.672595E+02
- 3.881507E+02 4.236993E+02 4.337623E+02 4.950466E+02 7.026763E+02
Phonon wavevector (reduced coordinates) : 0.17857 0.50000 0.17857
Phonon energies in Hartree :
4.411201E-04 4.722990E-04 5.268151E-04 6.824797E-04 1.003438E-03
1.104243E-03 1.139311E-03 1.181285E-03 1.404426E-03 1.656328E-03
1.749477E-03 1.938801E-03 1.982298E-03 2.276279E-03 3.171046E-03
Phonon frequencies in cm-1 :
- 9.681467E+01 1.036577E+02 1.156225E+02 1.497870E+02 2.202291E+02
- 2.423533E+02 2.500498E+02 2.592622E+02 3.082359E+02 3.635219E+02
- 3.839658E+02 4.255176E+02 4.350641E+02 4.995855E+02 6.959641E+02
Phonon wavevector (reduced coordinates) : 0.16071 0.50000 0.16071
Phonon energies in Hartree :
4.176926E-04 4.725087E-04 5.213155E-04 5.670556E-04 9.943036E-04
1.040690E-03 1.157532E-03 1.212928E-03 1.335353E-03 1.638655E-03
1.729281E-03 1.946653E-03 1.986934E-03 2.295509E-03 3.141126E-03
Phonon frequencies in cm-1 :
- 9.167293E+01 1.037037E+02 1.144155E+02 1.244543E+02 2.182244E+02
- 2.284051E+02 2.540488E+02 2.662068E+02 2.930761E+02 3.596432E+02
- 3.795333E+02 4.272410E+02 4.360817E+02 5.038059E+02 6.893975E+02
Phonon wavevector (reduced coordinates) : 0.14286 0.50000 0.14286
Phonon energies in Hartree :
3.840774E-04 4.289908E-04 4.739812E-04 5.161096E-04 9.732941E-04
9.830921E-04 1.174852E-03 1.244714E-03 1.262721E-03 1.620606E-03
1.707957E-03 1.953980E-03 1.990092E-03 2.313151E-03 3.112853E-03
Phonon frequencies in cm-1 :
- 8.429524E+01 9.415259E+01 1.040269E+02 1.132730E+02 2.136134E+02
- 2.157638E+02 2.578502E+02 2.731831E+02 2.771351E+02 3.556819E+02
- 3.748532E+02 4.288491E+02 4.367748E+02 5.076780E+02 6.831922E+02
Phonon wavevector (reduced coordinates) : 0.12500 0.50000 0.12500
Phonon energies in Hartree :
2.340303E-04 3.290304E-04 4.764316E-04 5.112727E-04 9.030400E-04
9.703654E-04 1.190044E-03 1.191217E-03 1.276538E-03 1.602509E-03
1.685516E-03 1.960685E-03 1.991734E-03 2.329081E-03 3.087100E-03
Phonon frequencies in cm-1 :
- 5.136371E+01 7.221383E+01 1.045647E+02 1.122114E+02 1.981944E+02
- 2.129706E+02 2.611844E+02 2.614418E+02 2.801677E+02 3.517101E+02
- 3.699280E+02 4.303206E+02 4.371350E+02 5.111741E+02 6.775401E+02
Phonon wavevector (reduced coordinates) : 0.10714 0.50000 0.10714
Phonon energies in Hartree :
-2.536294E-04 2.211080E-04 4.795313E-04 5.068809E-04 8.343898E-04
9.568242E-04 1.121274E-03 1.206528E-03 1.308297E-03 1.584766E-03
1.661988E-03 1.966676E-03 1.991977E-03 2.343181E-03 3.064535E-03
Phonon frequencies in cm-1 :
- -5.566521E+01 4.852760E+01 1.052450E+02 1.112475E+02 1.831274E+02
- 2.099986E+02 2.460912E+02 2.648022E+02 2.871381E+02 3.478160E+02
- 3.647642E+02 4.316356E+02 4.371883E+02 5.142688E+02 6.725878E+02
Phonon wavevector (reduced coordinates) : 0.08929 0.50000 0.08929
Phonon energies in Hartree :
-4.135615E-04 -1.915017E-04 4.829308E-04 5.030085E-04 7.756888E-04
9.432738E-04 1.059577E-03 1.220616E-03 1.339879E-03 1.567870E-03
1.637429E-03 1.971873E-03 1.991089E-03 2.355342E-03 3.045572E-03
Phonon frequencies in cm-1 :
- -9.076626E+01 -4.202977E+01 1.059911E+02 1.103976E+02 1.702440E+02
- 2.070247E+02 2.325502E+02 2.678943E+02 2.940695E+02 3.441078E+02
- 3.593741E+02 4.327761E+02 4.369935E+02 5.169377E+02 6.684258E+02
Phonon wavevector (reduced coordinates) : 0.07143 0.50000 0.07143
Phonon energies in Hartree :
-5.127576E-04 -3.793574E-04 4.862835E-04 4.997266E-04 7.338486E-04
9.305766E-04 1.006733E-03 1.233208E-03 1.371142E-03 1.552421E-03
1.611943E-03 1.976207E-03 1.989455E-03 2.365459E-03 3.030364E-03
Phonon frequencies in cm-1 :
- -1.125373E+02 -8.325932E+01 1.067269E+02 1.096773E+02 1.610612E+02
- 2.042380E+02 2.209523E+02 2.706578E+02 3.009309E+02 3.407171E+02
- 3.537806E+02 4.337273E+02 4.366349E+02 5.191583E+02 6.650881E+02
Phonon wavevector (reduced coordinates) : 0.05357 0.50000 0.05357
Phonon energies in Hartree :
-5.809919E-04 -5.056941E-04 4.892688E-04 4.970992E-04 7.089454E-04
9.195911E-04 9.636647E-04 1.243900E-03 1.401864E-03 1.539129E-03
1.585728E-03 1.979626E-03 1.987527E-03 2.373441E-03 3.018857E-03
Phonon frequencies in cm-1 :
- -1.275130E+02 -1.109870E+02 1.073821E+02 1.091007E+02 1.555955E+02
- 2.018269E+02 2.115000E+02 2.730046E+02 3.076736E+02 3.377998E+02
- 3.480271E+02 4.344777E+02 4.362117E+02 5.209100E+02 6.625625E+02
Phonon wavevector (reduced coordinates) : 0.03571 0.50000 0.03571
Phonon energies in Hartree :
-6.266560E-04 -5.930051E-04 4.916128E-04 4.951805E-04 6.964349E-04
9.110990E-04 9.312853E-04 1.252171E-03 1.431570E-03 1.528788E-03
1.559247E-03 1.982092E-03 1.985755E-03 2.379205E-03 3.010870E-03
Phonon frequencies in cm-1 :
- -1.375351E+02 -1.301496E+02 1.078965E+02 1.086796E+02 1.528498E+02
- 1.999631E+02 2.043935E+02 2.748197E+02 3.141933E+02 3.355302E+02
- 3.422152E+02 4.350190E+02 4.358228E+02 5.221751E+02 6.608095E+02
Phonon wavevector (reduced coordinates) : 0.01786 0.50000 0.01786
Phonon energies in Hartree :
-6.531193E-04 -6.446816E-04 4.931067E-04 4.940120E-04 6.913366E-04
9.057297E-04 9.108985E-04 1.257448E-03 1.458620E-03 1.522178E-03
1.534134E-03 1.983581E-03 1.984521E-03 2.382690E-03 3.006189E-03
Phonon frequencies in cm-1 :
- -1.433431E+02 -1.414913E+02 1.082244E+02 1.084231E+02 1.517308E+02
- 1.987847E+02 1.999191E+02 2.759780E+02 3.201301E+02 3.340795E+02
- 3.367034E+02 4.353458E+02 4.355519E+02 5.229400E+02 6.597821E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000
Phonon energies in Hartree :
-6.618070E-04 -6.618070E-04 4.936195E-04 4.936195E-04 6.900777E-04
9.038925E-04 9.038925E-04 1.259268E-03 1.473500E-03 1.519899E-03
1.519899E-03 1.984079E-03 1.984079E-03 2.383856E-03 3.004649E-03
Phonon frequencies in cm-1 :
- -1.452498E+02 -1.452498E+02 1.083370E+02 1.083370E+02 1.514545E+02
- 1.983815E+02 1.983815E+02 2.763774E+02 3.233959E+02 3.335792E+02
- 3.335792E+02 4.354551E+02 4.354551E+02 5.231959E+02 6.594442E+02
Phonon wavevector (reduced coordinates) : 0.02500 0.50000 0.00000
Phonon energies in Hartree :
-6.605215E-04 -6.376617E-04 4.935273E-04 4.935915E-04 6.913289E-04
9.070689E-04 9.093776E-04 1.257458E-03 1.459297E-03 1.520288E-03
1.535345E-03 1.983115E-03 1.984985E-03 2.382714E-03 3.006160E-03
Phonon frequencies in cm-1 :
- -1.449677E+02 -1.399506E+02 1.083167E+02 1.083308E+02 1.517291E+02
- 1.990786E+02 1.995853E+02 2.759801E+02 3.202786E+02 3.336646E+02
- 3.369693E+02 4.352433E+02 4.356539E+02 5.229452E+02 6.597760E+02
Phonon wavevector (reduced coordinates) : 0.05000 0.50000 0.00000
Phonon energies in Hartree :
-6.567504E-04 -5.625911E-04 4.932572E-04 4.935083E-04 6.966948E-04
9.165310E-04 9.250686E-04 1.251910E-03 1.435258E-03 1.521444E-03
1.563240E-03 1.980219E-03 1.987579E-03 2.379309E-03 3.010787E-03
Phonon frequencies in cm-1 :
- -1.441401E+02 -1.234745E+02 1.082574E+02 1.083125E+02 1.529068E+02
- 2.011553E+02 2.030291E+02 2.747625E+02 3.150027E+02 3.339183E+02
- 3.430916E+02 4.346079E+02 4.362231E+02 5.221980E+02 6.607913E+02
Phonon wavevector (reduced coordinates) : 0.07500 0.50000 0.00000
Phonon energies in Hartree :
-6.507404E-04 -4.253245E-04 4.928296E-04 4.933718E-04 7.114865E-04
9.320774E-04 9.491258E-04 1.242339E-03 1.411690E-03 1.523336E-03
1.593600E-03 1.975389E-03 1.991498E-03 2.373706E-03 3.018768E-03
Phonon frequencies in cm-1 :
- -1.428210E+02 -9.334794E+01 1.081636E+02 1.082826E+02 1.561532E+02
- 2.045673E+02 2.083090E+02 2.726619E+02 3.098302E+02 3.343336E+02
- 3.497548E+02 4.335477E+02 4.370834E+02 5.209682E+02 6.625430E+02
Phonon wavevector (reduced coordinates) : 0.10000 0.50000 0.00000
Phonon energies in Hartree :
-6.428710E-04 -1.623286E-04 4.922770E-04 4.931854E-04 7.465117E-04
9.533731E-04 9.795674E-04 1.228501E-03 1.390755E-03 1.525914E-03
1.624566E-03 1.968617E-03 1.996182E-03 2.366007E-03 3.030402E-03
Phonon frequencies in cm-1 :
- -1.410939E+02 -3.562702E+01 1.080423E+02 1.082417E+02 1.638404E+02
- 2.092412E+02 2.149902E+02 2.696248E+02 3.052355E+02 3.348994E+02
- 3.565509E+02 4.320615E+02 4.381112E+02 5.192784E+02 6.650963E+02
Phonon wavevector (reduced coordinates) : 0.12500 0.50000 0.00000
Phonon energies in Hartree :
-6.336121E-04 3.246389E-04 4.916426E-04 4.929539E-04 8.162005E-04
9.799551E-04 1.015313E-03 1.210487E-03 1.373080E-03 1.529109E-03
1.655513E-03 1.959897E-03 2.000930E-03 2.356346E-03 3.045902E-03
Phonon frequencies in cm-1 :
- -1.390618E+02 7.125000E+01 1.079031E+02 1.081909E+02 1.791353E+02
- 2.150753E+02 2.228355E+02 2.656712E+02 3.013562E+02 3.356007E+02
- 3.633432E+02 4.301476E+02 4.391534E+02 5.171582E+02 6.684982E+02
Phonon wavevector (reduced coordinates) : 0.15000 0.50000 0.00000
Phonon energies in Hartree :
-6.234731E-04 4.301444E-04 4.909772E-04 4.926829E-04 9.167271E-04
1.011247E-03 1.058475E-03 1.188875E-03 1.358526E-03 1.532838E-03
1.686130E-03 1.949221E-03 2.005013E-03 2.344885E-03 3.065236E-03
Phonon frequencies in cm-1 :
- -1.368365E+02 9.440578E+01 1.077570E+02 1.081314E+02 2.011983E+02
- 2.219430E+02 2.323084E+02 2.609278E+02 2.981620E+02 3.364190E+02
- 3.700628E+02 4.278045E+02 4.400495E+02 5.146428E+02 6.727416E+02
Phonon wavevector (reduced coordinates) : 0.17500 0.50000 0.00000
Phonon energies in Hartree :
-6.129535E-04 4.725468E-04 4.903366E-04 4.923793E-04 1.011763E-03
1.046584E-03 1.121593E-03 1.164597E-03 1.346517E-03 1.537002E-03
1.716231E-03 1.936583E-03 2.007789E-03 2.331802E-03 3.087990E-03
Phonon frequencies in cm-1 :
- -1.345277E+02 1.037120E+02 1.076164E+02 1.080648E+02 2.220562E+02
- 2.296986E+02 2.461612E+02 2.555996E+02 2.955263E+02 3.373330E+02
- 3.766692E+02 4.250309E+02 4.406587E+02 5.117713E+02 6.777356E+02
Phonon wavevector (reduced coordinates) : 0.20000 0.50000 0.00000
Phonon energies in Hartree :
-6.025004E-04 4.897762E-04 4.903728E-04 4.920505E-04 1.071312E-03
1.085248E-03 1.138670E-03 1.215774E-03 1.336368E-03 1.541495E-03
1.745703E-03 1.921982E-03 2.008824E-03 2.317282E-03 3.113305E-03
Phonon frequencies in cm-1 :
- -1.322336E+02 1.074935E+02 1.076244E+02 1.079926E+02 2.351258E+02
- 2.381843E+02 2.499093E+02 2.668315E+02 2.932990E+02 3.383190E+02
- 3.831374E+02 4.218264E+02 4.408859E+02 5.085847E+02 6.832915E+02
Phonon wavevector (reduced coordinates) : 0.22500 0.50000 0.00000
Phonon energies in Hartree :
-5.924813E-04 4.893474E-04 4.917049E-04 4.977476E-04 1.110186E-03
1.112003E-03 1.126505E-03 1.318582E-03 1.327506E-03 1.546202E-03
1.774477E-03 1.905420E-03 2.007971E-03 2.301516E-03 3.139929E-03
Phonon frequencies in cm-1 :
- -1.300346E+02 1.073993E+02 1.079167E+02 1.092430E+02 2.436577E+02
- 2.440565E+02 2.472392E+02 2.893953E+02 2.913540E+02 3.393522E+02
- 3.894527E+02 4.181913E+02 4.406987E+02 5.051244E+02 6.891347E+02
Phonon wavevector (reduced coordinates) : 0.25000 0.50000 0.00000
Phonon energies in Hartree :
-5.831710E-04 4.890918E-04 4.913509E-04 5.002864E-04 1.085350E-03
1.141150E-03 1.169643E-03 1.319532E-03 1.415020E-03 1.551006E-03
1.802519E-03 1.886903E-03 2.005398E-03 2.284688E-03 3.166371E-03
Phonon frequencies in cm-1 :
- -1.279912E+02 1.073432E+02 1.078391E+02 1.098002E+02 2.382068E+02
- 2.504535E+02 2.567070E+02 2.896038E+02 3.105609E+02 3.404064E+02
- 3.956071E+02 4.141273E+02 4.401340E+02 5.014310E+02 6.949382E+02
Phonon wavevector (reduced coordinates) : 0.27500 0.50000 0.00000
Phonon energies in Hartree :
-5.747532E-04 4.890376E-04 4.909975E-04 5.004934E-04 1.059333E-03
1.167618E-03 1.214002E-03 1.312208E-03 1.501448E-03 1.555786E-03
1.829809E-03 1.866446E-03 2.001565E-03 2.266977E-03 3.191129E-03
Phonon frequencies in cm-1 :
- -1.261437E+02 1.073313E+02 1.077615E+02 1.098456E+02 2.324967E+02
- 2.562625E+02 2.664427E+02 2.879963E+02 3.295297E+02 3.414556E+02
- 4.015967E+02 4.096376E+02 4.392927E+02 4.975439E+02 7.003719E+02
Phonon wavevector (reduced coordinates) : 0.30000 0.50000 0.00000
Phonon energies in Hartree :
-5.673305E-04 4.891950E-04 4.906533E-04 4.996126E-04 1.034479E-03
1.190634E-03 1.258994E-03 1.305421E-03 1.560427E-03 1.577239E-03
1.844070E-03 1.856336E-03 1.997182E-03 2.248557E-03 3.212907E-03
Phonon frequencies in cm-1 :
- -1.245146E+02 1.073659E+02 1.076860E+02 1.096523E+02 2.270419E+02
- 2.613139E+02 2.763172E+02 2.865068E+02 3.424742E+02 3.461638E+02
- 4.047266E+02 4.074187E+02 4.383307E+02 4.935012E+02 7.051516E+02
Phonon wavevector (reduced coordinates) : 0.32500 0.50000 0.00000
Phonon energies in Hartree :
-5.609402E-04 4.895538E-04 4.903268E-04 4.983101E-04 1.011257E-03
1.210634E-03 1.299149E-03 1.304110E-03 1.564817E-03 1.642410E-03
1.819803E-03 1.882076E-03 1.993159E-03 2.229604E-03 3.230798E-03
Phonon frequencies in cm-1 :
- -1.231122E+02 1.074446E+02 1.076143E+02 1.093664E+02 2.219453E+02
- 2.657035E+02 2.851303E+02 2.862190E+02 3.434376E+02 3.604674E+02
- 3.994007E+02 4.130680E+02 4.374479E+02 4.893416E+02 7.090783E+02
Phonon wavevector (reduced coordinates) : 0.35000 0.50000 0.00000
Phonon energies in Hartree :
-5.555717E-04 4.900260E-04 4.900825E-04 4.969518E-04 9.900934E-04
1.227847E-03 1.293431E-03 1.348923E-03 1.568851E-03 1.696949E-03
1.793684E-03 1.906975E-03 1.990533E-03 2.210312E-03 3.244384E-03
Phonon frequencies in cm-1 :
- -1.219339E+02 1.075483E+02 1.075607E+02 1.090683E+02 2.173004E+02
- 2.694812E+02 2.838754E+02 2.960544E+02 3.443230E+02 3.724374E+02
- 3.936681E+02 4.185326E+02 4.368716E+02 4.851074E+02 7.120599E+02
Phonon wavevector (reduced coordinates) : 0.37500 0.50000 0.00000
Phonon energies in Hartree :
-5.511824E-04 4.897582E-04 4.907284E-04 4.957318E-04 9.713838E-04
1.242393E-03 1.288345E-03 1.393080E-03 1.572435E-03 1.740687E-03
1.765759E-03 1.930911E-03 1.990298E-03 2.190922E-03 3.253752E-03
Phonon frequencies in cm-1 :
- -1.209705E+02 1.074895E+02 1.077024E+02 1.088006E+02 2.131941E+02
- 2.726737E+02 2.827591E+02 3.057457E+02 3.451097E+02 3.820367E+02
- 3.875393E+02 4.237860E+02 4.368200E+02 4.808517E+02 7.141159E+02
Phonon wavevector (reduced coordinates) : 0.40000 0.50000 0.00000
Phonon energies in Hartree :
-5.477128E-04 4.895298E-04 4.914218E-04 4.947386E-04 9.554931E-04
1.254327E-03 1.283989E-03 1.436283E-03 1.575487E-03 1.736095E-03
1.773575E-03 1.953635E-03 1.993018E-03 2.171785E-03 3.259441E-03
Phonon frequencies in cm-1 :
- -1.202091E+02 1.074394E+02 1.078546E+02 1.085826E+02 2.097065E+02
- 2.752930E+02 2.818031E+02 3.152277E+02 3.457794E+02 3.810288E+02
- 3.892547E+02 4.287732E+02 4.374168E+02 4.766517E+02 7.153646E+02
Phonon wavevector (reduced coordinates) : 0.42500 0.50000 0.00000
Phonon energies in Hartree :
-5.450987E-04 4.893462E-04 4.920821E-04 4.939962E-04 9.427486E-04
1.263657E-03 1.280467E-03 1.478259E-03 1.577935E-03 1.704798E-03
1.796228E-03 1.974630E-03 1.998272E-03 2.153498E-03 3.262313E-03
Phonon frequencies in cm-1 :
- -1.196353E+02 1.073991E+02 1.079995E+02 1.084196E+02 2.069094E+02
- 2.773406E+02 2.810300E+02 3.244403E+02 3.463166E+02 3.741600E+02
- 3.942265E+02 4.333812E+02 4.385699E+02 4.726382E+02 7.159950E+02
Phonon wavevector (reduced coordinates) : 0.45000 0.50000 0.00000
Phonon energies in Hartree :
-5.432801E-04 4.892119E-04 4.926278E-04 4.934936E-04 9.334280E-04
1.270358E-03 1.277873E-03 1.518657E-03 1.579724E-03 1.672102E-03
1.810209E-03 1.992832E-03 2.004446E-03 2.137188E-03 3.263375E-03
Phonon frequencies in cm-1 :
- -1.192362E+02 1.073696E+02 1.081193E+02 1.083093E+02 2.048638E+02
- 2.788114E+02 2.804607E+02 3.333066E+02 3.467093E+02 3.669839E+02
- 3.972950E+02 4.373760E+02 4.399251E+02 4.690585E+02 7.162280E+02
Phonon wavevector (reduced coordinates) : 0.47500 0.50000 0.00000
Phonon energies in Hartree :
-5.422094E-04 4.891301E-04 4.929878E-04 4.932065E-04 9.277451E-04
1.274399E-03 1.276284E-03 1.556489E-03 1.580814E-03 1.638918E-03
1.817528E-03 2.006114E-03 2.009345E-03 2.125024E-03 3.263564E-03
Phonon frequencies in cm-1 :
- -1.190012E+02 1.073516E+02 1.081983E+02 1.082463E+02 2.036165E+02
- 2.796982E+02 2.801120E+02 3.416098E+02 3.469485E+02 3.597010E+02
- 3.989014E+02 4.402912E+02 4.410004E+02 4.663888E+02 7.162695E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
-5.418561E-04 4.891026E-04 4.931135E-04 4.931135E-04 9.258353E-04
1.275749E-03 1.275749E-03 1.581180E-03 1.581180E-03 1.615781E-03
1.819774E-03 2.011198E-03 2.011198E-03 2.120309E-03 3.263547E-03
Phonon frequencies in cm-1 :
- -1.189237E+02 1.073456E+02 1.082259E+02 1.082259E+02 2.031974E+02
- 2.799945E+02 2.799945E+02 3.470288E+02 3.470288E+02 3.546230E+02
- 3.993941E+02 4.414070E+02 4.414070E+02 4.653541E+02 7.162657E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.02500
Phonon energies in Hartree :
-5.233481E-04 4.898785E-04 4.938130E-04 4.938130E-04 9.252234E-04
1.271586E-03 1.271586E-03 1.584219E-03 1.584219E-03 1.618857E-03
1.818866E-03 2.010654E-03 2.010654E-03 2.119204E-03 3.264699E-03
Phonon frequencies in cm-1 :
- -1.148616E+02 1.075159E+02 1.083794E+02 1.083794E+02 2.030631E+02
- 2.790808E+02 2.790808E+02 3.476958E+02 3.476958E+02 3.552980E+02
- 3.991949E+02 4.412876E+02 4.412876E+02 4.651116E+02 7.165187E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.05000
Phonon energies in Hartree :
-4.640935E-04 4.921796E-04 4.958923E-04 4.958923E-04 9.233984E-04
1.259606E-03 1.259606E-03 1.592836E-03 1.592836E-03 1.627790E-03
1.816158E-03 2.009034E-03 2.009034E-03 2.115909E-03 3.268153E-03
Phonon frequencies in cm-1 :
- -1.018567E+02 1.080209E+02 1.088358E+02 1.088358E+02 2.026625E+02
- 2.764517E+02 2.764517E+02 3.495872E+02 3.495872E+02 3.572586E+02
- 3.986005E+02 4.409321E+02 4.409321E+02 4.643883E+02 7.172766E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.07500
Phonon energies in Hartree :
-3.463027E-04 4.959280E-04 4.992943E-04 4.992943E-04 9.203926E-04
1.241066E-03 1.241066E-03 1.605810E-03 1.605810E-03 1.641745E-03
1.811696E-03 2.006377E-03 2.006377E-03 2.110480E-03 3.273886E-03
Phonon frequencies in cm-1 :
- -7.600466E+01 1.088436E+02 1.095824E+02 1.095824E+02 2.020028E+02
- 2.723825E+02 2.723825E+02 3.524347E+02 3.524347E+02 3.603215E+02
- 3.976214E+02 4.403488E+02 4.403488E+02 4.631968E+02 7.185349E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.10000
Phonon energies in Hartree :
9.776435E-05 5.009992E-04 5.039263E-04 5.039263E-04 9.162599E-04
1.217430E-03 1.217430E-03 1.621732E-03 1.621732E-03 1.659472E-03
1.805560E-03 2.002743E-03 2.002743E-03 2.103014E-03 3.281837E-03
Phonon frequencies in cm-1 :
- 2.145680E+01 1.099566E+02 1.105990E+02 1.105990E+02 2.010958E+02
- 2.671950E+02 2.671950E+02 3.559291E+02 3.559291E+02 3.642119E+02
- 3.962746E+02 4.395513E+02 4.395513E+02 4.615582E+02 7.202800E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.12500
Phonon energies in Hartree :
4.114402E-04 5.072295E-04 5.096637E-04 5.096637E-04 9.110764E-04
1.190015E-03 1.190015E-03 1.639370E-03 1.639370E-03 1.679477E-03
1.797860E-03 1.998219E-03 1.998219E-03 2.093648E-03 3.291872E-03
Phonon frequencies in cm-1 :
- 9.030068E+01 1.113240E+02 1.118582E+02 1.118582E+02 1.999582E+02
- 2.611781E+02 2.611781E+02 3.598001E+02 3.598001E+02 3.686027E+02
- 3.945846E+02 4.385583E+02 4.385583E+02 4.595025E+02 7.224823E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.15000
Phonon energies in Hartree :
5.144247E-04 5.163536E-04 5.163536E-04 5.956771E-04 9.049404E-04
1.159883E-03 1.159883E-03 1.657779E-03 1.657779E-03 1.700228E-03
1.788739E-03 1.992909E-03 1.992909E-03 2.082557E-03 3.303752E-03
Phonon frequencies in cm-1 :
- 1.129032E+02 1.133265E+02 1.133265E+02 1.307360E+02 1.986115E+02
- 2.545648E+02 2.545648E+02 3.638404E+02 3.638404E+02 3.731570E+02
- 3.925829E+02 4.373930E+02 4.373930E+02 4.570685E+02 7.250898E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.17500
Phonon energies in Hartree :
5.223697E-04 5.238205E-04 5.238205E-04 7.492423E-04 8.979724E-04
1.127875E-03 1.127875E-03 1.676273E-03 1.676273E-03 1.720325E-03
1.778377E-03 1.986941E-03 1.986941E-03 2.069961E-03 3.317115E-03
Phonon frequencies in cm-1 :
- 1.146469E+02 1.149653E+02 1.149653E+02 1.644397E+02 1.970822E+02
- 2.475399E+02 2.475399E+02 3.678993E+02 3.678993E+02 3.775678E+02
- 3.903087E+02 4.360831E+02 4.360831E+02 4.543040E+02 7.280226E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.20000
Phonon energies in Hartree :
5.308378E-04 5.318706E-04 5.318706E-04 8.853208E-04 8.903152E-04
1.094682E-03 1.094682E-03 1.694359E-03 1.694359E-03 1.738643E-03
1.766985E-03 1.980456E-03 1.980456E-03 2.056117E-03 3.331473E-03
Phonon frequencies in cm-1 :
- 1.165054E+02 1.167321E+02 1.167321E+02 1.943055E+02 1.954016E+02
- 2.402550E+02 2.402550E+02 3.718689E+02 3.718689E+02 3.815880E+02
- 3.878083E+02 4.346598E+02 4.346598E+02 4.512656E+02 7.311739E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.22500
Phonon energies in Hartree :
5.395987E-04 5.402970E-04 5.402970E-04 8.821328E-04 1.008409E-03
1.060908E-03 1.060908E-03 1.711686E-03 1.711686E-03 1.754407E-03
1.754805E-03 1.973610E-03 1.973610E-03 2.041323E-03 3.346241E-03
Phonon frequencies in cm-1 :
- 1.184282E+02 1.185815E+02 1.185815E+02 1.936058E+02 2.213202E+02
- 2.328424E+02 2.328424E+02 3.756717E+02 3.756717E+02 3.850479E+02
- 3.851352E+02 4.331574E+02 4.331574E+02 4.480187E+02 7.344150E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.25000
Phonon energies in Hartree :
5.484261E-04 5.488848E-04 5.488848E-04 8.736088E-04 1.027115E-03
1.027115E-03 1.120413E-03 1.727996E-03 1.727996E-03 1.742113E-03
1.767226E-03 1.966571E-03 1.966571E-03 2.025913E-03 3.360783E-03
Phonon frequencies in cm-1 :
- 1.203656E+02 1.204663E+02 1.204663E+02 1.917350E+02 2.254257E+02
- 2.254257E+02 2.459022E+02 3.792512E+02 3.792512E+02 3.823496E+02
- 3.878613E+02 4.316124E+02 4.316124E+02 4.446364E+02 7.376067E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.27500
Phonon energies in Hartree :
5.571032E-04 5.574156E-04 5.574156E-04 8.649441E-04 9.938605E-04
9.938605E-04 1.222160E-03 1.729209E-03 1.743098E-03 1.743098E-03
1.777066E-03 1.959511E-03 1.959511E-03 2.010251E-03 3.374484E-03
Phonon frequencies in cm-1 :
- 1.222700E+02 1.223386E+02 1.223386E+02 1.898333E+02 2.181272E+02
- 2.181272E+02 2.682331E+02 3.795174E+02 3.825659E+02 3.825659E+02
- 3.900209E+02 4.300630E+02 4.300630E+02 4.411990E+02 7.406136E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.30000
Phonon energies in Hartree :
5.654273E-04 5.656726E-04 5.656726E-04 8.563532E-04 9.617151E-04
9.617151E-04 1.313910E-03 1.716413E-03 1.756852E-03 1.756852E-03
1.784205E-03 1.952607E-03 1.952607E-03 1.994727E-03 3.386811E-03
Phonon frequencies in cm-1 :
- 1.240969E+02 1.241508E+02 1.241508E+02 1.879478E+02 2.110721E+02
- 2.110721E+02 2.883700E+02 3.767091E+02 3.855844E+02 3.855844E+02
- 3.915878E+02 4.285477E+02 4.285477E+02 4.377919E+02 7.433191E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.32500
Phonon energies in Hartree :
5.732133E-04 5.734464E-04 5.734464E-04 8.480591E-04 9.312742E-04
9.312742E-04 1.395563E-03 1.704060E-03 1.769150E-03 1.769150E-03
1.789174E-03 1.946032E-03 1.946032E-03 1.979746E-03 3.397377E-03
Phonon frequencies in cm-1 :
- 1.258058E+02 1.258569E+02 1.258569E+02 1.861275E+02 2.043911E+02
- 2.043911E+02 3.062906E+02 3.739979E+02 3.882836E+02 3.882836E+02
- 3.926782E+02 4.271047E+02 4.271047E+02 4.345039E+02 7.456380E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.35000
Phonon energies in Hartree :
5.802959E-04 5.805412E-04 5.805412E-04 8.402875E-04 9.031558E-04
9.031558E-04 1.466754E-03 1.692487E-03 1.779914E-03 1.779914E-03
1.792680E-03 1.939954E-03 1.939954E-03 1.965715E-03 3.405973E-03
Phonon frequencies in cm-1 :
- 1.273602E+02 1.274141E+02 1.274141E+02 1.844218E+02 1.982198E+02
- 1.982198E+02 3.219153E+02 3.714579E+02 3.906459E+02 3.906459E+02
- 3.934478E+02 4.257706E+02 4.257706E+02 4.314246E+02 7.475246E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.37500
Phonon energies in Hartree :
5.865313E-04 5.867825E-04 5.867825E-04 8.332591E-04 8.779897E-04
8.779897E-04 1.526939E-03 1.682023E-03 1.789085E-03 1.789085E-03
1.795531E-03 1.934527E-03 1.934527E-03 1.953034E-03 3.412579E-03
Phonon frequencies in cm-1 :
- 1.287287E+02 1.287839E+02 1.287839E+02 1.828792E+02 1.926965E+02
- 1.926965E+02 3.351244E+02 3.691613E+02 3.926587E+02 3.926587E+02
- 3.940734E+02 4.245796E+02 4.245796E+02 4.286414E+02 7.489746E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.40000
Phonon energies in Hartree :
5.917976E-04 5.920263E-04 5.920263E-04 8.271817E-04 8.563921E-04
8.563921E-04 1.575527E-03 1.672977E-03 1.796622E-03 1.796622E-03
1.798480E-03 1.929891E-03 1.929891E-03 1.942075E-03 3.417346E-03
Phonon frequencies in cm-1 :
- 1.298846E+02 1.299348E+02 1.299348E+02 1.815454E+02 1.879563E+02
- 1.879563E+02 3.457883E+02 3.671760E+02 3.943130E+02 3.943130E+02
- 3.947207E+02 4.235621E+02 4.235621E+02 4.262361E+02 7.500207E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.42500
Phonon energies in Hartree :
5.959956E-04 5.961673E-04 5.961673E-04 8.222413E-04 8.389327E-04
8.389327E-04 1.612157E-03 1.665626E-03 1.801966E-03 1.802500E-03
1.802500E-03 1.926162E-03 1.926162E-03 1.933170E-03 3.420545E-03
Phonon frequencies in cm-1 :
- 1.308059E+02 1.308436E+02 1.308436E+02 1.804611E+02 1.841244E+02
- 1.841244E+02 3.538276E+02 3.655626E+02 3.954857E+02 3.956031E+02
- 3.956031E+02 4.227437E+02 4.227437E+02 4.242819E+02 7.507228E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.45000
Phonon energies in Hartree :
5.990486E-04 5.991430E-04 5.991430E-04 8.185936E-04 8.260953E-04
8.260953E-04 1.637065E-03 1.660199E-03 1.805755E-03 1.806704E-03
1.806704E-03 1.923433E-03 1.923433E-03 1.926599E-03 3.422504E-03
Phonon frequencies in cm-1 :
- 1.314760E+02 1.314967E+02 1.314967E+02 1.796605E+02 1.813070E+02
- 1.813070E+02 3.592943E+02 3.643716E+02 3.963174E+02 3.965258E+02
- 3.965258E+02 4.221448E+02 4.221448E+02 4.228396E+02 7.511528E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.47500
Phonon energies in Hartree :
6.009021E-04 6.009290E-04 6.009290E-04 8.163560E-04 8.182439E-04
8.182439E-04 1.651209E-03 1.656871E-03 1.808856E-03 1.809228E-03
1.809228E-03 1.921770E-03 1.921770E-03 1.922569E-03 3.423532E-03
Phonon frequencies in cm-1 :
- 1.318828E+02 1.318887E+02 1.318887E+02 1.791694E+02 1.795838E+02
- 1.795838E+02 3.623985E+02 3.636412E+02 3.969981E+02 3.970796E+02
- 3.970796E+02 4.217798E+02 4.217798E+02 4.219552E+02 7.513785E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
6.015236E-04 6.015236E-04 6.015236E-04 8.156019E-04 8.156019E-04
8.156019E-04 1.655750E-03 1.655750E-03 1.810069E-03 1.810069E-03
1.810069E-03 1.921211E-03 1.921211E-03 1.921211E-03 3.423849E-03
Phonon frequencies in cm-1 :
- 1.320192E+02 1.320192E+02 1.320192E+02 1.790039E+02 1.790039E+02
- 1.790039E+02 3.633951E+02 3.633951E+02 3.972643E+02 3.972643E+02
- 3.972643E+02 4.216572E+02 4.216572E+02 4.216572E+02 7.514479E+02
-
- Proc. 0 individual time (sec): cpu= 0.2 wall= 0.2
================================================================================
+Total cpu time 0.176 and wall time 0.180 sec
anaddb : the run completed succesfully.
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