Queries about input and output files, running specific calculations, etc.
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vasp_user
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#1
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by vasp_user » Tue Oct 29, 2013 8:55 am
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!
Last edited by
vasp_user on Tue Oct 29, 2013 8:55 am, edited 1 time in total.
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support_vasp
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#2
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by support_vasp » Thu Sep 12, 2024 7:15 am
Hi,
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