Dear Lorenzo dt only works in cp MD . Thanks so much for your attention. Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 On Jul 27, 2015 1:04 AM, "Lorenzo Paulatto" <[email protected]> wrote:
> On Sunday, July 26, 2015 09:50:20 PM ashkan shekaari wrote: > > Dear kanak > > Ecutwfc is too small. Find the optimal value. Set ecutrho = 5*ecutwfc. > > Dear Ashkan, > this is not the first time that I see you giving this advice. Do you have > any > specific reason for choosing a factor 5? > Kanak only has norm-conserving pseudos, which normally do not require any > more > than the default value: ecutrho=4*ecutwfc. Using 5 instead of 4 would > require > an interpolation at every scf step, which takes cpu time and memory. > > > Set mixing mode local TF because of inhomogenity. > > Set conv thr of order 10^-9set dt= 20 > > dt is not used by BFGS > > kind regards > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ > 23-24/4é16 Boîte courrier 115 > 4 place Jussieu 75252 Paris Cédex 05 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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