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romerogroup / pyprocar

A Python library for electronic structure pre/post-processing
GNU General Public License v3.0
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MgB2 example #22

Open iorin0217 opened 4 years ago

iorin0217 commented 4 years ago

Thank you for publishing the example files. I want to see the PROCAR file of the MgB2 by setting LORBIT=12 in VASP. Can you release it?

uthpalaherath commented 4 years ago

The inputs to generate PROCAR are in the /examples/MgB2_unfold directory. Do you want me to upload the PROCAR? I didn't put it there cause it was large.

nhew1994 commented 3 years ago

Hello, thank you for publishing the example files. I'm very interested in learning about band unfolding. Would it be possible for you to upload a more detailed tutorial for this? Is band unfolding applicable to more complex defects such as dislocations as well? Would you happen to have any examples of this? I also noticed an issue with the POTCAR file uploaded. It is a concatenation of two Mg_pv POTCAR files instead of one Mg_pv POTCAR and one B_pv POTCAR.