[Pw_forum] SCF calculations for molecules in electric fields are not converged

Mostafa Youssef mostafa.youssef at aucegypt.edu
Tue Aug 8 17:44:26 CEST 2017


Dear Jibiao Li,

A field of 1 Ry a.u. is giant and atypical, so one should not be surprised
do not converge.  Recall,  1 in Ry a.u.=36.3609*10^10 V/m.

I also noticed that you impose fixed occupations and then apply Gaussian
smearing. Those are in contradiction of each other. Apparently the code
enforces fixed occupations and ignores the smearing.


Mostafa
AUC, New Cairo, Egypt
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