NELM and algo=chi

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oelerich
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License Nr.: 5-2082

NELM and algo=chi

#1 Post by oelerich » Thu Apr 12, 2018 12:19 pm

Hi Vasp experts,

I am trying to calculate the frequency dependent dielectric response with VASP 5.4.4 including local fields. I basically did what is explained here, but I'm running into the issue that the response is calculated over and over again. The OUTCAR simply grows, while the results of the response don't seem to change.

I found, that the response is calculated NELM times, and NELM is by default 60. Is there any reason to recalculate the response several times, when the calculations was previously converged with algo=exact and loptics=True?

Is the workaround of setting NELM=1 reasonable?

Thank you,
Jan

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Re: NELM and algo=chi

#2 Post by support_vasp » Tue Sep 10, 2024 2:48 pm

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


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