Comments (2)
JMSkelton
commented on July 29, 2024
When you say the data in Raman-PeakTable.dat is "right", do you mean the band intensities are non-zero?
Without any additional information, this error means that, for whatever reason, the calculated band intensities passed to the plotting code are all zero.
In order to determine whether this is a bug in the code or an issue with the calculation, can you please post your Raman.yaml file and the command you used to generate the plot?
from phonopy-spectroscopy.
studyvasp
commented on July 29, 2024
Command according to the example：phonopy-raman -p --ir-reps --linewidth-hdf5="kappa-m484848-g0.hdf5" --linewidth-temperature=300
Raman.yaml is:
distance_units: Ang
frequency_units: THz
step_units: sqrt(amu) * Ang
lattice_vectors:
- [ 18.00000000, 0.00000000, 0.00000000 ]
- [ 0.00000000, 19.00000000, 0.00000000 ]
- [ 0.00000000, 0.00000000, 20.00000000 ]
displacement_sets:
-
1
band_index: 1
frequency: -1.601869483770008
displacements:-
Step 1
displacement_step: -0.01827533
max_cartesian_displacement: -0.00486559 -
Step 2
displacement_step: 0.01827533
max_cartesian_displacement: 0.00486559
-
-
2
band_index: 2
frequency: -0.865746809494074
displacements:-
Step 1
displacement_step: -0.02425554
max_cartesian_displacement: -0.00415377 -
Step 2
displacement_step: 0.02425554
max_cartesian_displacement: 0.00415377
-
-
3
band_index: 6
frequency: 0.673643539271207
displacements:-
Step 1
displacement_step: -0.02161378
max_cartesian_displacement: -0.00490429 -
Step 2
displacement_step: 0.02161378
max_cartesian_displacement: 0.00490429
-
-
4
band_index: 7
frequency: 1.204599960794178
displacements:-
Step 1
displacement_step: -0.01785155
max_cartesian_displacement: -0.00560660 -
Step 2
displacement_step: 0.01785155
max_cartesian_displacement: 0.00560660
-
-
5
band_index: 8
frequency: 4.057379894704041
displacements:-
Step 1
displacement_step: -0.01096796
max_cartesian_displacement: -0.00705191 -
Step 2
displacement_step: 0.01096796
max_cartesian_displacement: 0.00705191
-
-
6
band_index: 9
frequency: 7.498410707717166
displacements:-
Step 1
displacement_step: -0.01926113
max_cartesian_displacement: -0.00659575 -
Step 2
displacement_step: 0.01926113
max_cartesian_displacement: 0.00659575
-
-
7
band_index: 10
frequency: 12.370349344259717
displacements:-
Step 1
displacement_step: -0.01726181
max_cartesian_displacement: -0.00634225 -
Step 2
displacement_step: 0.01726181
max_cartesian_displacement: 0.00634225
-
-
8
band_index: 11
frequency: 15.965255725525315
displacements:-
Step 1
displacement_step: -0.01832613
max_cartesian_displacement: -0.00753967 -
Step 2
displacement_step: 0.01832613
max_cartesian_displacement: 0.00753967
-
-
9
band_index: 12
frequency: 17.347339064831978
displacements:-
Step 1
displacement_step: -0.01153162
max_cartesian_displacement: -0.00961293 -
Step 2
displacement_step: 0.01153162
max_cartesian_displacement: 0.00961293
-
-
10
band_index: 13
frequency: 20.85497028419394
displacements:-
Step 1
displacement_step: -0.01747719
max_cartesian_displacement: -0.00671849 -
Step 2
displacement_step: 0.01747719
max_cartesian_displacement: 0.00671849
-
-
11
band_index: 14
frequency: 22.557864898222025
displacements:-
Step 1
displacement_step: -0.01157892
max_cartesian_displacement: -0.00684455 -
Step 2
displacement_step: 0.01157892
max_cartesian_displacement: 0.00684455
-
-
12
band_index: 15
frequency: 24.426467930785588
displacements:-
Step 1
displacement_step: -0.01688274
max_cartesian_displacement: -0.00501355 -
Step 2
displacement_step: 0.01688274
max_cartesian_displacement: 0.00501355
-
-
13
band_index: 16
frequency: 28.749630112190612
displacements:-
Step 1
displacement_step: -0.01472388
max_cartesian_displacement: -0.00682397 -
Step 2
displacement_step: 0.01472388
max_cartesian_displacement: 0.00682397
-
-
14
band_index: 17
frequency: 31.09105424080676
displacements:-
Step 1
displacement_step: -0.01479191
max_cartesian_displacement: -0.00670847 -
Step 2
displacement_step: 0.01479191
max_cartesian_displacement: 0.00670847
-
-
15
band_index: 18
frequency: 32.12576906101277
displacements:-
Step 1
displacement_step: -0.01369318
max_cartesian_displacement: -0.00519014 -
Step 2
displacement_step: 0.01369318
max_cartesian_displacement: 0.00519014
-
-
16
band_index: 19
frequency: 35.29181641846971
displacements:-
Step 1
displacement_step: -0.01189641
max_cartesian_displacement: -0.00647999 -
Step 2
displacement_step: 0.01189641
max_cartesian_displacement: 0.00647999
-
-
17
band_index: 20
frequency: 37.21166069236912
displacements:-
Step 1
displacement_step: -0.01125025
max_cartesian_displacement: -0.00834608 -
Step 2
displacement_step: 0.01125025
max_cartesian_displacement: 0.00834608
-
-
18
band_index: 21
frequency: 39.08972622993563
displacements:-
Step 1
displacement_step: -0.01410333
max_cartesian_displacement: -0.00654923 -
Step 2
displacement_step: 0.01410333
max_cartesian_displacement: 0.00654923
-
-
19
band_index: 22
frequency: 40.83164238928331
displacements:-
Step 1
displacement_step: -0.01287008
max_cartesian_displacement: -0.00645423 -
Step 2
displacement_step: 0.01287008
max_cartesian_displacement: 0.00645423
-
-
20
band_index: 23
frequency: 42.89689942892829
displacements:-
Step 1
displacement_step: -0.01036118
max_cartesian_displacement: -0.00730386 -
Step 2
displacement_step: 0.01036118
max_cartesian_displacement: 0.00730386
-
-
21
band_index: 24
frequency: 47.45014500115151
displacements:-
Step 1
displacement_step: -0.01043835
max_cartesian_displacement: -0.00704949 -
Step 2
displacement_step: 0.01043835
max_cartesian_displacement: 0.00704949
-
-
22
band_index: 25
frequency: 52.91348237918348
displacements:-
Step 1
displacement_step: -0.03161036
max_cartesian_displacement: -0.00722585 -
Step 2
displacement_step: 0.03161036
max_cartesian_displacement: 0.00722585
-
-
23
band_index: 26
frequency: 86.40367605962098
displacements:-
Step 1
displacement_step: -0.01035103
max_cartesian_displacement: -0.00987527 -
Step 2
displacement_step: 0.01035103
max_cartesian_displacement: 0.00987527
-
-
24
band_index: 27
frequency: 91.3906987756054
displacements:-
Step 1
displacement_step: -0.01043664
max_cartesian_displacement: -0.00989611 -
Step 2
displacement_step: 0.01043664
max_cartesian_displacement: 0.00989611
-
-
25
band_index: 28
frequency: 103.29119378946392
displacements:-
Step 1
displacement_step: -0.01024293
max_cartesian_displacement: -0.00788581 -
Step 2
displacement_step: 0.01024293
max_cartesian_displacement: 0.00788581
-
-
26
band_index: 29
frequency: 106.01524775030666
displacements:-
Step 1
displacement_step: -0.01045593
max_cartesian_displacement: -0.00790755 -
Step 2
displacement_step: 0.01045593
max_cartesian_displacement: 0.00790755
-
-
27
band_index: 30
frequency: 108.7673136677033
displacements:-
Step 1
displacement_step: -0.01031394
max_cartesian_displacement: -0.00998120 -
Step 2
displacement_step: 0.01031394
max_cartesian_displacement: 0.00998120
-
from phonopy-spectroscopy.
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