[Wien] Regarding band structure

[foyevtsova at th.physik.uni-frankfurt.de]

Dear Sikander,

maybe this experience of mine can be helpful. I also once had similar
problems calculating the bandstructure of a big system (the size WAS the
problem since the code worked well for average size systems). It turned
out to be a compiler issue: the problem was gone when GotoBlas library was
used. That was version 07.2.

Good luck!
Kateryna

> Dear sir Peter Blaha
> Yes sir i change the "xxxxx" by the fermi energy.
> with regards
> sikander
>
>
> ________________________________
>  From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Sent: Tuesday, September 10, 2013 6:43 PM
> Subject: Re: [Wien] Regarding band structure
>
>
>
>> And after that i edited the
>> edit.case.insp
>
> What did you do at this step ?
>
> Did your replace the "xxx" by your actual fermi energy ?
>
>
>>   and after that when i run the
>> x spaghetti
>>   so i get this
>> Commandline: *x spaghetti -c*
>> Program input is: *""*
>>
>>   number of k-points read in case.vector=         251
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> 0.279u 0.069s 0:00.51 64.7%    0+0k 0+0io 12pf+0w
>> error: command   /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def 
>> failed
>>
>>
>> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>> *From:* Oleg Rubel <orubel at lakeheadu.ca>
>> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> *Sent:* Tuesday, September 10, 2013 5:28 PM
>> *Subject:* Re: [Wien] Regarding band structure
>>
>> Did you run "x lapw1 -band" before? If not, the reason can be a mismatch
>> between your k-list and the vector file.
>>
>> I do not want to discourage you, but the band structure for large sells
>> (supercells) does not look very pretty. The density of states
>> (especially PDOS) can be more informative.
>>
>> Oleg
>>
>> On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam <sikandar_hu at yahoo.com
>> <mailto:sikandar_hu at yahoo.com>> wrote:
>>
>>     Hello all
>>     I am facing the problem in plotting the band structure, especially
>> for big compounds like biological compounds.
>>     I get this problem
>>     Commandline: *x spaghetti -c*
>>     Program input is: *""*
>>
>>       number of k-points read in case.vector=         251
>>     forrtl: severe (174): SIGSEGV, segmentation fault occurred
>>     0.279u 0.069s 0:00.51 64.7%    0+0k 0+0io 12pf+0w
>>     error: command   /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def 
>> failed
>>
>>     please some one help me.
>>     thanks in advance
>>     with regards
>>     sikander Azam
>>
>>
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>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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