[Wien] Regarding band structure

[sikandar azam]

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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