On 12/3/24 10:00, [email protected] wrote:
Dear all,
I want to change the occupancies by myself. How to set it for all bands
and K points？
> > I found that the OCCUPATIONS can be set as "from_input". But this
should/*only valid for a single k-points*/. How can I set occupations
for all K points just like the key words of FERWEor *FERDO *for vasp ?
currently, you cannot. In order to do that, you need to modify the code.
It is not difficult but must be done carefully
Paolo
Thanks & Regards!
Jianguo Si
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[email protected]
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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