[Wien] negative position in rstruc.

[Peter Blaha]

Please send me your struct file to my private email.

Am 24.06.2011 08:18, schrieb 水牧 仁一朗:
> 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　兵庫県佐用郡佐用町光都1-1-1
> 財団法人高輝度光科学研究センター
> 利用研究促進部門・分光物性グループ　
> 水牧仁一朗
> 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/
--------------------------------------------------------------------------