I did use the options first/second order to test my own code and noticed substantial decrease in number of SCF iterations when going from 1st to 2nd. They were not systematic though, but I believe, these options do make sense to be kept.
Also, my new code make use of oldwfc/old2wfc, so I would appreciate if you keep the code. Thanks, Ilya On Sun, Nov 22, 2015 at 8:34 AM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > Has anybody any information about the performances of wavefunction and > charge extrapolation (options wfc_extrapolation, > pot_extrapolation='first-order', 'second-order') in PWscf? I am wondering if > it makes sense to keep it, in the absence of any evidence that in at least > some cases it makes the calculation faster. > > Paolo > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************* Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmaylov/Members.html ******************************************************* _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
