SCAN (usage) and self-consistency

Queries about input and output files, running specific calculations, etc.


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chrstphr
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SCAN (usage) and self-consistency

#1 Post by chrstphr » Sun Jun 09, 2019 10:40 am

I just recently started first calculations using the SCAN metaGGA. To do so, I made sure the PBE-POTCARs used do contain the necessary information by invoking "grep kinetic POTCAR" and added "METAGGA = SCAN" in my INCAR file as suggested in the VASP Wiki.
Since these are my very first computations using SCAN, I naturally skimmed through their output looking for new related information by doing, among other things, "grep -i metagga OUTCAR" which results in:
METAGGA = SCAN LMAXTAU = 6 LMIXTAU = F
METAGGA= F non-selfconsistent MetaGGA calc.
Should I be concerned by the second line stating I do non-selfconsistent calculations irrespective of my (I)ALGO choice? Or is that just acknowledge the (default) LMIXTAU = F in the line above noting it ignores kinetic contributions in the mixing scheme and I can safely proceed as long as my calculations do not suffer from electronic convergence issues?

Thanks in advance and best regards!

support_vasp
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Re: SCAN (usage) and self-consistency

#2 Post by support_vasp » Wed Sep 11, 2024 3:11 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.

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