[Wien] mixer error

[Peter Blaha]

You have to read the UG more carefully.

It does NOT say you should change TOT to FERMI while running a scf cycle.

Only once the scf cycle is finished, you may proceed with optics.


Am 07.10.2010 17:42, schrieb hossien rahnama:
> Dear Marks,
> Thank you for your reply. There is not any errors with *TOT* in case.in2 for scf calculations. After changing *TOT* to *FERMI* in case.in2 this error creat in scf calculations.
> Regards,
> Rahnama
> Dr. H.A.Rahnamaye Aliabad
> Department of physics,Tarbiat Moallem university of Sabzevar,
> Sabzevar,Iran
>
> 2010/10/7 hossien rahnama <h_rahnamay at yahoo.com <mailto:h_rahnamay at yahoo.com>>:
>  > Dear Wien2k users,
>  >
>  > Hi, According to user guide, for calculation of optical properties, I have
>  > changed TOT to FERMI in Case.in2. but I have faced with following error in
>  > scf calculations:
>  >
>  > > stop error
>  >
>  >
>  >
>  > mixer 0000000000403229 Unknown Unknown Unknown
>  >
>  > libc.so <http://libc.so/>.6 00002AE0DB000436 Unknown Unknown Unknown
>  >
>  > mixer 0000000000403316 Unknown Unknown Unknown
>  >
>  > mixer 00000000004102B8 Unknown Unknown Unknown
>  >
>  > Image PC Routine Line
>  > Source
>  >
>  > forrtl: severe (174): SIGSEGV, segmentation fault occurred
>  >
>  > CORE END
>  >
>  > LAPW2 - FERMI; weighs written
>  >
>  > LAPW1 END
>  >
>  > LAPW1 END
>  >
>  > LAPW1 END
>  >
>  > LAPW0 END
>  >
>  >
>  >
>  >
>  >
>  > Please it would be possible for you let me to know, how to solve this
>  > problem?
>  >
>  > Best regards,
>  >
>  > Rahnama
>  >
>  >
>  > Dr. H.A.Rahnamaye Aliabad
>  > Department of physics,Tarbiat Moallem university of Sabzevar,
>  > Sabzevar,Iran
>  >
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>  >
>  >
>
>
>
> --
> 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 <http://www.numis.northwestern.edu/>
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/ <http://www.numis.northwestern.edu/>
> Electron crystallography is the branch of science that uses electron
> scattering and imaging to study the structure of matter.
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-- 

                                       P.Blaha
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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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