[Wien] Regarding band structure

[sikandar azam]

Thanks sir Oleg Rubel 
For your kind reply. Now i did like this, i removed these files '' case.irrep and case.qtl , may this crash spaghetti.
with regards
sikander


________________________________
 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 6:03 PM
Subject: Re: [Wien] Regarding band structure
 


Your approach is correct. I do not see anything wrong. When I run "x spaghetti", this is what I see
SPAGH: Read band energy from case.output1 number of k-points read in case.vector=          51
SPAGH END
0.043u 0.026s 0:00.07 85.7%	0+0k 0+0io 0pf+0w
I am curious, why don't you have the 1st line? Is *.output1 in place? Other than that: no idea. Sorry.

Oleg


On Tue, Sep 10, 2013 at 11:34 AM, sikandar azam <sikandar_hu at yahoo.com> wrote:

Thanks sir Oleg Rubel, 
>I alraedy run the command
> "x lapw1 -band". 
>And after that i edited the 
>edit.case.insp
> 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> 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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>>
>
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