Convergence problem with ALGO=VeryFast and LDIAG=.FALSE.

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Kousei
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Convergence problem with ALGO=VeryFast and LDIAG=.FALSE.

#1 Post by Kousei » Wed Jan 04, 2023 9:39 am

I am currently performing calculations with fixed occupancy using the +U method.
I am combining ALGO=VeryFast and LDIAG=.FALSE. but the energy diverges in the excited state as shown in the attached file.
I would like to get your advice on how to make it converge.

Please note that I am using vasp.6.3.2 for the calculation, but I have compiled it with modifications to make LDIAG=.FALSE. work properly based on this thread.
https://www.vasp.at/forum/viewtopic.php?t=18725

Best regards.
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fabien_tran1
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Re: Convergence problem with ALGO=VeryFast and LDIAG=.FALSE.

#2 Post by fabien_tran1 » Wed Nov 22, 2023 4:55 pm

Using ALGO=Conjugate should lead to convergence.

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