|how to find the position of filkf = 'path.dat'
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|Author:||anindya@iiita [ Wed Aug 01, 2018 3:47 am ]|
|Post subject:||how to find the position of filkf = 'path.dat'|
Where can I get the data path.dat (filkf = 'path.dat') file in phonon directory?Do I need to produce it using any post processing script? Please let me know.
Thanks and regards,
|Author:||carla.verdi [ Wed Aug 01, 2018 3:54 pm ]|
|Post subject:||Re: how to find the position of filkf = 'path.dat'|
That file contains a path in the Brillouin zone (in crystal coordinates), there are many tools to produce that. As an option, you can copy the k path produced when you do a band structure nscf calculation with QE (use verbosity='high').
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