Noncollinear magnetism & RPA

Queries about input and output files, running specific calculations, etc.


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rolando_saniz1
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Noncollinear magnetism & RPA

#1 Post by rolando_saniz1 » Thu Jun 24, 2021 12:02 pm

Dear VASP team,

Is it possible to run RPA total energy calculations in combination with LNONCOLLINEAR = .TRUE. ? Also, is geometry optimization possible with these settings?

Thanks for your time!
Rolando
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martin.schlipf
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Re: Noncollinear magnetism & RPA

#2 Post by martin.schlipf » Mon Jun 28, 2021 12:21 pm

That depends the older implementation ALGO=RPA should be compatible with noncollinear calculations. The newer and faster ALGO=RPAR is not ported, yet.

Martin Schlipf
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rolando_saniz1
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Re: Noncollinear magnetism & RPA

#3 Post by rolando_saniz1 » Mon Jun 28, 2021 4:02 pm

OK, thanks! I will give it a try.

Best regards,
Rolando
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