scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Better print of band structure values

This commit is contained in:
Atsushi Togo 2017-11-02 15:21:48 +09:00
parent 5f6e1386df
commit cac7cae258
1 changed files with 5 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
example/NaCl/NaCl.py
View File

@ -68,8 +68,11 @@ append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0])
append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5])
phonon.set_band_structure(bands)
q_points, distances, frequencies, eigvecs = phonon.get_band_structure()
for q, d, freq in zip(q_points, distances, frequencies):
print("%s %s %s" % (q, d, freq))
for q_path, d_path, freq_path in zip(q_points, distances, frequencies):
for q, d, freq in zip(q_path, d_path, freq_path):
print(("%10.5f %5.2f %5.2f %5.2f " + (" %7.3f" * len(freq)))
% ((d, q[0], q[1], q[2]) + tuple(freq)))
phonon.plot_band_structure().show()
# Mesh sampling 20x20x20