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? 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/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110228/c20e5966/attachment.htm
