---------- 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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
