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how to find the position of filkf = 'path.dat' 
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
University: IIIT Allahabad
Post 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


Wed Aug 01, 2018 3:47 am
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Joined: Thu Jan 14, 2016 10:52 am
Posts: 152
University: University of Vienna
Post 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


Wed Aug 01, 2018 3:54 pm
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