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

[Mostafa Youssef]

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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