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Published 20 hours ago • verified publisher icon romerogroup

MgB2 example

Open iorin0217 opened this issue 5 years ago • 2 comments

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?

iorin0217 avatar Dec 06 '19 08:12 iorin0217

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.

uthpalaherath avatar Mar 02 '20 05:03 uthpalaherath

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.

nhew1994 avatar Jan 19 '21 03:01 nhew1994