Dear Prof. Peter Blaha, Thank you for your help and advice. I can calculate the electronic states of LaCoO3.
Your Sincerely, Masaichiro Mizumaki On 2011/06/24, at 17:55, Peter Blaha wrote: > Are you using the latest WIEN2k version and also applied the fix mentioned at > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014608.html > > I have no problems with your struct file and x symmetry. > > Am 24.06.2011 08:18, schrieb ?? ???: >> Dear Prof. Peter Blaha, and Wien2k users, >> >> I try to the band structure of LaCoO3. >> >> I use LaCoO3 structure information as follows. >> Space Group # 167 R-3C >> a=5.44A b= 5.44A c=13.1A >> alpha=beta=90 gamma=120 >> atom position >> La (0.25,0.25,0.25) >> Co (0.00,0.00,0.00) >> O (0.1978,0.3022,0.75) >> >> When I run the command "x symmetry", >> I meet the error " negative position in rstruc." >> Wien2k said that Please report. >> >> How I overcome this problem ? >> >> Please tell me. >> >> Masaichiro Mizumaki >> >> >> ------------------------------------------------------------ >> ?679-5198????????????1-1-1 >> ???????????????? >> ?????????????????? >> ????? >> Tel: 0791-58-0802-3870 >> Fax: 0791-58-0830 >> E-mail: mizumaki at spring8.or.jp >> -------------------------------------------------------------- >> >> _______________________________________________ >> 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 ------------------------------------------------------------ ?679-5198????????????1-1-1 ???????????????? ?????????????????? ????? Tel: 0791-58-0802-3870 Fax: 0791-58-0830 E-mail: mizumaki at spring8.or.jp --------------------------------------------------------------