[Wien] Fwd: Regarding the warning in total energy

[Subhasis Panda]

---------- 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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