Li_sv POTCAR for meta_gga

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


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saikun

Li_sv POTCAR for meta_gga

#1 Post by saikun » Tue Oct 03, 2017 7:01 am

Dear All,

It is stated in the manual that when one does a Meta_GGA calculation one needs to confirm that the kinetic energy density of the core-electrons is in the POTCAR file (by doing a grep ```grep kinetic POTCAR```).

I wish to confirm that for POTCAR with no core electron such as the "Li_sv", it is okay to do a Meta_GGA calculation without the said kinetic energy density.

regards
chung

merzuk.kaltak
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Re: Li_sv POTCAR for meta_gga

#2 Post by merzuk.kaltak » Mon Mar 23, 2020 3:31 pm

Note that the kinetic term is present only for core electrons.
There are no core electrons for light atoms, such as H, He, Li etc. and no correction for the kinetic energy.
In this case the line is missing, but Meta-GGA calculations can be still performed with these POTCARs.

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