Kalaiarasu S wrote: > Dear all, > During self consistency the threshold is automatically reduced when > approaching convergence. Is there a way to stop this automatic reduction of > convergence threshold. > Thanks > S.KALAIARASU Hello!
AFAIK, yes. Set upscale parameter in the &ions card to 1.0. The reduced convergence threshold can not be made less then conv_thr/upscale. However I think that it will influence stress and forces calculations. M. V. Kondrin (High Pressure Physics Institute RAS, Troitsk, Russia) _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
