[Wien] negative position in rstruc.

[水牧 仁一朗]

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 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
>> --------------------------------------------------------------
>> 
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> 
> -- 
> 
>                                      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/
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------------------------------------------------------------
〒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
--------------------------------------------------------------