NELM and algo=chi

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NELM and algo=chi

Postby 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
oelerich
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