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Free atom electronic convergence with MetaGGA

Posted: Fri Feb 21, 2014 12:23 am
by mbkumar
I am trying to compute cohesive energies with RTPSS functional, a MetaGGA functional. When it comes to computing the free atom energy, I am running into problems. The energy is blowing up. I am testing this with Na. Without using MGGA tag, the energy is converging. How do I solve this?

The atom is in 12x13x14 A supercell and the INCAR is the default suggested in the vasp manual and is given below.
AMIX = 0.2
BMIX = 0.0001
ICHARG = 1
ISMEAR = 0
ISPIN = 2
ISYM = 0
METAGGA = RTPSS
NELM = 100
SIGMA = 0.001
VOSKOWN = 1.

Thanks,

Re: Free atom electronic convergence with MetaGGA

Posted: Thu Sep 12, 2024 7:29 am
by support_vasp

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