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dE0s is positive which should never happen

Open dishu1 opened this issue 1 year ago • 0 comments

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

dishu1 avatar Feb 07 '23 01:02 dishu1