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direct minimization of kohn sham energy functional versus diagonalizing the kohn sham equations

Posted: Tue Oct 29, 2013 8:55 am
by vasp_user
Is it true that for both IALGO=48 RMM-DIIS and IALGO=38 Davidson VASP is diagonalizing the kohn sham equations (and NOT directly minimizing the kohn sham energy functional)?

In other words, I'm asking if the work is AFTER setting the variational derivative of the kohn sham total energy to zero and including our constraint and then we have kohn sham equations and THEN the Kohn Sham equations are the STARTING POINT for the algorithm that is meant by IALGO=48 RMM-DIIS and IALGO=38 Davidson.

upper case for making quesiont clear only :)

Thanks for the discussion!

Re: direct minimization of kohn sham energy functional versus diagonalizing the kohn sham equations

Posted: Thu Sep 12, 2024 7:15 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP