[Wien] Fwd: Regarding the warning in total energy

[Laurence Marks]

You can ignore this.

On Sun, Sep 6, 2020 at 10:01 AM Subhasis Panda <onnyorup.iit at gmail.com>
wrote:

>
> ---------- Forwarded message ---------
> From: Anupriya Nyayban <mamaniphy at gmail.com>
> Date: Sun, 6 Sep 2020, 19:38
> Subject: Regarding the warning in total energy
> To: Subhasis Panda <onnyorup.iit at gmail.com>
>
>
> Dear experts,
>
> I was calculating SCF for a perovskite material consisting of 20 atoms.
> While RKmax and k values are set to 8 and 300 respectively, i have found
> warnings in total energy. The warnings in SCF files are provided below.
> Could you please suggest me what could be the possible reason.
>
>
>
> :WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3237
> :WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3240
> :WARN : P(J,JATOM) almost zero. Shifted Energy by -0.05 down to 0.3239
>
>
>
> With regards
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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