[Wien] Regarding band structure

[Lyudmila Dobysheva]

12.09.2013 16:27, sikandar azam wrote:

 > please sir find the files in the attachment which you asked from

Dear Sikander,
I do not see anything bad in your files except compexity, and I obtained 
a spaghetti's figure with success (without scf cycle). A suspicious 
place in your letters is number of k-points. For spaghetti calculations 
you have to take a special klist file from the templates. In your case 
(simple cubic structure) it should be simple_cubic.klist with 51 k-points.
You have done a lapw1 calculation (from your scf1 file) with
:KPT   :      NUMBER OF K-POINTS:   251

Thus, you have taken some other file which you had constructed in some way.
1) maybe it was wrongly constructed, you didn't send it.
2) the calculation is rather huge even for 51 k-points, 251 k-point 
should occupy about 70 GB of disk space for vector file. Maybe a problem 
hides here.

So, do take the template file for spaghetti "simple_cubic.klist":
Start from self-consistent solution, clm files, in a new directory;
make x lapw0
copy this simple_cubic.klist to your case.klist_band
make x lapw1 -band
and x spaghetti
if problem persists, send more information and details.

Best wishes
   Lyudmila Dobysheva
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