[Wien] How to check band structure calculation progress

[Rocquefelte]

Dear Zubaer,

One very simple solution is first to check when the last file has been 
modified (ls -altr). Then check the case.output1 file which contains the 
data needed for spaghetti calculation.
One way is to edit the file and another could be to do "grep K= 
*.output1". It will show you the number of K points for which the 
calculation has been done. Compare to your case.klist_band file in order 
to estimate the time needed to finish the calculation.

Regards

Xavier


zubaer a écrit :
> Hi,
>
> I have been trying to calculate bandstructure of a 64-atom supercell. 
> I am running calculation using w2web interface after I got the lattice 
> parameters minimized.
>
> It's (x lapw1 -c -band) been running for 1 day. In my dayfile I dont 
> see any info regarding this calculation progress. Is there any way to 
> check the progress?
>
> Thanks,
> Zubaer
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080502/cbea9b87/attachment.html