[Wien] mixer error

[Laurence Marks]

You have an error in how your problem was setup, there is something
wrong with your symmetry operations. You need to restart, and accept
changes in the struct file as well as pay attention to errors during
the initialization..

2011/5/18 水牧 仁一朗 <mizumaki at spring8.or.jp>:
> 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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>>
>> --
>>
>>                                      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
> --------------------------------------------------------------
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi