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,
Free atom electronic convergence with MetaGGA
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mbkumar
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Free atom electronic convergence with MetaGGA
Last edited by mbkumar on Fri Feb 21, 2014 12:23 am, edited 1 time in total.
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support_vasp
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Re: Free atom electronic convergence with MetaGGA
Hi,
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