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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'

Dear Experts,
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,
Anindya Bose
Research Fellow,
IIIT ALLAHABAD

Author:  carla.verdi [ Wed Aug 01, 2018 3:54 pm ]
Post subject:  Re: how to find the position of filkf = 'path.dat'

Hi Anindya,

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').

Best,
Carla

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