[Pw_forum] Manual control of convergence threshold
mkondrin at hppi.troitsk.ru
Sun Feb 8 12:49:52 CET 2015
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.
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)
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