mirror of https://github.com/abinit/abinit.git
148 lines
7.5 KiB
Plaintext
148 lines
7.5 KiB
Plaintext
#
|
|
# ABINIT package: E-PH band structure file. Hartree units
|
|
#
|
|
# Phonon frequencies, ph linewidths and lambda calculated on 41 q-points
|
|
# ==== Description of the q-path: ====
|
|
# Number of points: 41 , ndivsmall: 20
|
|
# Boundaries and corresponding index in the k-points array:
|
|
# 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
|
|
# 21 [ 5.0000E-01, 0.0000E+00, 0.0000E+00]
|
|
# 41 [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
|
|
#
|
|
#
|
|
#
|
|
# Total DOS at Fermi level 0.438367E+01
|
|
# The DOS at Fermi level for spin 1 is 0.438367E+01
|
|
#
|
|
# phonon mode [1] q-index omega gamma lambda
|
|
#
|
|
1 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2 -4.472631E-05 -3.449890E-08 -6.261258E-01
|
|
3 -8.576019E-05 -1.291119E-07 -6.373492E-01
|
|
4 -1.194294E-04 -2.591897E-07 -6.597476E-01
|
|
5 -1.420101E-04 -3.898803E-07 -7.019006E-01
|
|
6 -1.493564E-04 -4.840288E-07 -7.877823E-01
|
|
7 -1.354134E-04 -5.106681E-07 -1.011109E+00
|
|
8 -8.272489E-05 -4.522251E-07 -2.399191E+00
|
|
9 1.109806E-04 -3.088394E-07 -9.103761E-01
|
|
10 1.948118E-04 -9.882120E-08 -9.453703E-02
|
|
11 2.602749E-04 1.448787E-07 7.764657E-02
|
|
12 3.141424E-04 3.814451E-07 1.403335E-01
|
|
13 3.572967E-04 5.707612E-07 1.623226E-01
|
|
14 3.899025E-04 6.819027E-07 1.628519E-01
|
|
15 4.123995E-04 6.997156E-07 1.493715E-01
|
|
16 4.258067E-04 6.280375E-07 1.257601E-01
|
|
17 4.317851E-04 4.888502E-07 9.519695E-02
|
|
18 4.325401E-04 3.175295E-07 6.161888E-02
|
|
19 4.305639E-04 1.552075E-07 3.039625E-02
|
|
20 4.282189E-04 3.989242E-08 7.898438E-03
|
|
21 4.272260E-04 -1.739922E-09 -3.460963E-04
|
|
22 4.292894E-04 3.715601E-08 7.320004E-03
|
|
23 4.349018E-04 1.447183E-07 2.777943E-02
|
|
24 4.425330E-04 2.955908E-07 5.480017E-02
|
|
25 4.501995E-04 4.538056E-07 8.129097E-02
|
|
26 4.560375E-04 5.807688E-07 1.013875E-01
|
|
27 4.587793E-04 6.438617E-07 1.110625E-01
|
|
28 4.580714E-04 6.237699E-07 1.079296E-01
|
|
29 4.546336E-04 5.189274E-07 9.115197E-02
|
|
30 4.502435E-04 3.460915E-07 6.198384E-02
|
|
31 4.474897E-04 1.369095E-07 2.482276E-02
|
|
32 4.492186E-04 -6.878695E-08 -1.237579E-02
|
|
33 4.577102E-04 -2.315076E-07 -4.012050E-02
|
|
34 4.738599E-04 -3.205951E-07 -5.183695E-02
|
|
35 4.967949E-04 -3.208344E-07 -4.719643E-02
|
|
36 5.241283E-04 -2.357349E-07 -3.115525E-02
|
|
37 5.526284E-04 -8.676517E-08 -1.031482E-02
|
|
38 5.789242E-04 9.130207E-08 9.890533E-03
|
|
39 6.000262E-04 2.579295E-07 2.601017E-02
|
|
40 6.136411E-04 3.756071E-07 3.621491E-02
|
|
41 6.183407E-04 4.179885E-07 3.969092E-02
|
|
#
|
|
# phonon mode [2] q-index omega gamma lambda
|
|
#
|
|
1 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2 -4.472631E-05 -3.449890E-08 -6.261258E-01
|
|
3 -8.576019E-05 -1.291119E-07 -6.373492E-01
|
|
4 -1.194294E-04 -2.591897E-07 -6.597476E-01
|
|
5 -1.420101E-04 -3.898803E-07 -7.019006E-01
|
|
6 -1.493564E-04 -4.840288E-07 -7.877823E-01
|
|
7 -1.354134E-04 -5.106681E-07 -1.011109E+00
|
|
8 -8.272489E-05 -4.522251E-07 -2.399191E+00
|
|
9 1.109806E-04 -3.088394E-07 -9.103761E-01
|
|
10 1.948118E-04 -9.882120E-08 -9.453703E-02
|
|
11 2.602749E-04 1.448787E-07 7.764657E-02
|
|
12 3.141424E-04 3.814451E-07 1.403335E-01
|
|
13 3.572967E-04 5.707612E-07 1.623226E-01
|
|
14 3.899025E-04 6.819027E-07 1.628519E-01
|
|
15 4.123995E-04 6.997156E-07 1.493715E-01
|
|
16 4.258067E-04 6.280375E-07 1.257601E-01
|
|
17 4.317851E-04 4.888502E-07 9.519695E-02
|
|
18 4.325401E-04 3.175295E-07 6.161888E-02
|
|
19 4.305639E-04 1.552075E-07 3.039625E-02
|
|
20 4.282189E-04 3.989242E-08 7.898438E-03
|
|
21 4.272260E-04 -1.739922E-09 -3.460963E-04
|
|
22 4.422221E-04 4.422504E-08 8.210503E-03
|
|
23 4.832048E-04 1.730635E-07 2.691073E-02
|
|
24 5.412283E-04 3.594595E-07 4.455242E-02
|
|
25 6.073404E-04 5.669616E-07 5.580482E-02
|
|
26 6.748185E-04 7.551736E-07 6.020816E-02
|
|
27 7.392498E-04 8.873036E-07 5.894845E-02
|
|
28 7.979730E-04 9.362300E-07 5.338124E-02
|
|
29 8.494383E-04 8.875029E-07 4.465690E-02
|
|
30 8.924549E-04 7.386333E-07 3.366966E-02
|
|
31 9.250340E-04 4.978770E-07 2.112463E-02
|
|
32 9.425305E-04 2.010531E-07 8.216796E-03
|
|
33 9.371368E-04 -3.743180E-08 -1.547452E-03
|
|
34 9.057027E-04 -1.139137E-07 -5.041820E-03
|
|
35 8.563711E-04 -8.806717E-08 -4.359860E-03
|
|
36 7.997507E-04 -1.833590E-08 -1.040820E-03
|
|
37 7.434641E-04 8.172800E-08 5.368257E-03
|
|
38 6.930490E-04 1.986081E-07 1.501245E-02
|
|
39 6.530530E-04 3.095034E-07 2.634821E-02
|
|
40 6.272630E-04 3.890733E-07 3.590166E-02
|
|
41 6.183407E-04 4.179885E-07 3.969092E-02
|
|
#
|
|
# phonon mode [3] q-index omega gamma lambda
|
|
#
|
|
1 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2 9.243600E-05 1.617269E-08 6.871988E-02
|
|
3 1.861023E-04 6.860105E-08 7.191341E-02
|
|
4 2.819484E-04 1.675016E-07 7.650016E-02
|
|
5 3.804257E-04 3.252476E-07 8.159373E-02
|
|
6 4.813736E-04 5.506716E-07 8.628009E-02
|
|
7 5.840159E-04 8.433488E-07 8.977188E-02
|
|
8 6.870510E-04 1.189467E-06 9.148646E-02
|
|
9 7.888026E-04 1.560583E-06 9.106103E-02
|
|
10 8.874010E-04 1.915938E-06 8.833321E-02
|
|
11 9.809668E-04 2.208191E-06 8.331255E-02
|
|
12 1.067777E-03 2.391605E-06 7.615714E-02
|
|
13 1.146400E-03 2.431099E-06 6.716031E-02
|
|
14 1.215784E-03 2.310248E-06 5.674506E-02
|
|
15 1.275302E-03 2.036453E-06 4.546017E-02
|
|
16 1.324735E-03 1.641950E-06 3.396913E-02
|
|
17 1.364220E-03 1.180195E-06 2.302330E-02
|
|
18 1.394138E-03 7.180268E-07 1.341255E-02
|
|
19 1.414995E-03 3.249612E-07 5.892563E-03
|
|
20 1.427275E-03 6.152773E-08 1.096574E-03
|
|
21 1.431326E-03 -3.113814E-08 -5.518204E-04
|
|
22 1.430126E-03 4.657036E-08 8.266911E-04
|
|
23 1.426315E-03 2.667840E-07 4.761144E-03
|
|
24 1.419301E-03 5.933000E-07 1.069321E-02
|
|
25 1.408228E-03 9.737386E-07 1.782703E-02
|
|
26 1.392152E-03 1.349886E-06 2.528752E-02
|
|
27 1.370246E-03 1.669315E-06 3.227926E-02
|
|
28 1.342040E-03 1.896173E-06 3.822339E-02
|
|
29 1.307702E-03 2.019258E-06 4.287034E-02
|
|
30 1.268473E-03 2.055885E-06 4.638940E-02
|
|
31 1.227511E-03 2.047836E-06 4.934317E-02
|
|
32 1.191402E-03 2.032193E-06 5.197933E-02
|
|
33 1.170330E-03 1.973681E-06 5.231703E-02
|
|
34 1.169952E-03 1.836760E-06 4.871907E-02
|
|
35 1.184563E-03 1.724096E-06 4.460952E-02
|
|
36 1.205851E-03 1.703979E-06 4.254609E-02
|
|
37 1.228394E-03 1.766328E-06 4.249897E-02
|
|
38 1.248883E-03 1.874788E-06 4.364063E-02
|
|
39 1.265077E-03 1.989043E-06 4.512245E-02
|
|
40 1.275423E-03 2.073771E-06 4.628446E-02
|
|
41 1.278977E-03 2.104868E-06 4.671773E-02
|