[Wien] mixer error

[水牧 仁一朗]

Dear Prof. P. Balha,

Thank you very much for your help.
I examined the mixer.error file.
mixer.error files are described as follows.

'ROTDEF' - no symmetry operation found.
 'ROTDEF' - for jatom, index 1 2                                               
 'ROTDEF' - atomposition of jatom   0.0000000   0.0000000   0.0000000          
 'ROTDEF' - atomposition of index   0.0000000   0.2500000   0.2500000          
 
I read users manual but I do not understand in which part ROTDEF is appeared .

Please tell me.

Sincerely yours,

Masaichiro Mizumaki
  

On 2011/05/18, at 23:18, Peter Blaha wrote:

> Sorry, but nobody can help you with this kind of information.
> 
> The error is probably in mixer, not in lapw2 as written below.
> 
> ls -als *.error
> examine the content of a non-zero error file.
> 
> Am 18.05.2011 16:09, schrieb 水牧 仁一朗:
>> Dear Prof. P. Balha and WIEN2k users,
>> 
>> Please tell me how to resolve this problem
>> I calculate the band structure of Laves phase compound CeFe2. (Space Group #277)
>> In lapw2 sequence, error occurred and program is stopped.
>> And then, error messages were described as follows;
>> 
>> Calculating CeFe2 in /home/mizumaki/WIEN2Kdata/CeFe2
>> on mizuMCD with PID 791
>> using WIEN2k_11.1 (Release 5/4/2011) in /home/mizumaki/Wien2k11
>> 
>> 
>>     start 	(Wed May 18 11:40:52 JST 2011) with lapw0 (40/99 to go)
>> 
>> 
>>     cycle 1 	(Wed May 18 11:40:52 JST 2011) 	(40/99 to go)
>> 
>>>   lapw0 	(11:40:52) 5.965u 0.062s 0:06.12 98.3%	0+0k 0+0io 0pf+0w
>>>   lapw1  -up    	(11:40:59) 4.947u 0.640s 0:05.67 98.4%	0+0k 0+0io 0pf+0w
>> 
>>>   lapw1  -dn    	(11:41:04) 5.121u 0.698s 0:05.96 97.4%	0+0k 0+0io 0pf+0w
>>>   lapw2 -up   	(11:41:10) 4.304u 0.506s 0:04.85 98.9%	0+0k 0+0io 0pf+0w
>>>   lapw2 -dn   	(11:41:15) 3.666u 0.469s 0:04.16 99.0%	0+0k 0+0io 0pf+0w
>> 
>>>   lcore -up	(11:41:19) 0.009u 0.004s 0:00.01 0.0%	0+0k 0+0io 0pf+0w
>>>   lcore -dn	(11:41:19) 0.010u 0.002s 0:00.01 100.0%	0+0k 0+0io 0pf+0w
>>>   mixer 	(11:41:19) 0.015u 0.003s 0:00.01 100.0%	0+0k 0+0io 0pf+0w
>> 
>> 
>>>   stop error
>> 
>> 
>> Please help me.
>> 
>> Sincerely yours,
>> 
>> Masaiciro 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 <mailto:mizumaki at spring8.or.jp>
>> --------------------------------------------------------------
>> 
>> 
>> 
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>> Wien at zeus.theochem.tuwien.ac.at
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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/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

------------------------------------------------------------
〒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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