dalcorso/thermo_pw

dE0s is positive which should never happen

Closed this issue · 3 comments

dishu1 commented

Hello. I'm trying to calculate elastic constants of a series of organic crystals and here's what I get. It seems that the vc-relax routine is limited by 20 iterations maximum (which IMHO is unreasonable). What is the way around?

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    task #         0
    from bfgs : error #         1
    dE0s is positive which should never happen
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Input+Logs.zip

KoKoMi-Y commented

Did you solve the problem？

dishu1 commented

No, I advise you use the Elastic software.

dalcorso commented

This is a problem in atomic relaxation. Probably your threshold on forces is too small.