Il giorno 28/feb/2011, alle ore 17.39, sonu kumar ha scritto: > Dear all QE users, > > > i would create a pseudo file with SIC correction for Zn i have > > prepared an input file and i have set a value for alpha parameters > > I don't think that ld1 has this capability yet. From the Doc: > > Variable: isic > > Type: INTEGER > Description: 0 ... no Self-interaction correction > 1 ... apply Self-interaction correction > Default: 0 > Status: only for all-electron calculation > > > Please notice the last line. > > > > Then, what is the use of having this flag for ae calculations?
Doing AE atomic calculations with SIC. Regards, GS > Looking for any hint or explanation... > > With kind regards, > > -- > Sonu Kumar > > Phd Student > Physics Department > Indian Institute of Technology > Delhi-110016, India > web:-http://www.iitd.ac.in/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110228/79e3627b/attachment.htm
