You can ignore this. On Sun, Sep 6, 2020 at 10:01 AM Subhasis Panda <onnyorup....@gmail.com> wrote:
> > ---------- Forwarded message --------- > From: Anupriya Nyayban <mamani...@gmail.com> > Date: Sun, 6 Sep 2020, 19:38 > Subject: Regarding the warning in total energy > To: Subhasis Panda <onnyorup....@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 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HCrMeASyuwCXC1M5IChcswN_IJnWtv8PEfxuXk8mrZaOrd2_uvuZtrvBsWtXjPiM-37tuQ$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HCrMeASyuwCXC1M5IChcswN_IJnWtv8PEfxuXk8mrZaOrd2_uvuZtrvBsWtXjPijEGZXHw$ > -- 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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