Hi Wang, You should ask that "somebody" to see what he is trying to do. These steps look unconventional, not doable to me. I doubt that he get something meaningful out of them.
Duy Le University of Central Florida On Nov 3, 2016 2:21 AM, "Q.J.Wang" <wang...@126.com> wrote: > Dear Paolo, > > I found somebody to calculate differential charge of materials using nscf > and scf, the calculation steps are described as belowing: > > 1. Doing a non-self-consistent calculation using *pw.x* > (setting electron_maxstep=0), and obtaining the total charge data using > *pp.x* (e.g. filplot='nscf_charge.dat', plot_num=0); > > 2. Doing another self-consistent calculation using *pw.x*, > and obtaining the total charge data using*pp.x* (e.g. filplot='scf_ > charge.dat', plot_num=0); > > At last, the differential charge is gotten by a post-processing utility, > however, I can't perform the nscf without scf at first. > > > -- > > Best regards > > > > Q.J. Wang > > XiangTan University > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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