Dear Prof. Peter Blaha, Thank you for your reply!
On Wed, Oct 27, 2010 at 3:37 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > init_lapw will determine the symmetry by itself and will find out that you > do not have inversion symmetry. > No need to worry. > > Am 27.10.2010 09:12, schrieb Bin Shao: > >> Dear all, >> >> I intend to initialize a complex calculation by using init_lapw, but I >> have no idea how to make it for the information in init_lapw -h do not >> mention option about complex >> calculation (e.g. -c), or I just need to initialize a normal calculation >> and then copy the case.in <http://case.in>* files into case.in < >> http://case.in>*c? >> >> >> Thank you in advance! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101027/12269579/attachment.htm>
