[Wien] problem with DOS calculations

Md. Fhokrul Islam fislam at hotmail.com
Thu Feb 25 14:33:33 CET 2010


Dear Wien2k users,

    I am trying to calculate DOS for a surface supercell but I am not sure why case.dos1evup file
shows only zeros in the columns for density of states. I have calculated DOS many times before
without any problem for bulk system. In my surface calculation I have used MPI version of wien2k 
and have only one k-point. I have used the following steps as usual,

x lapw2 -c -qtl -p -up
x lapw2 -c -qtl -p -dn

edited case.int file

x tetra -up
x tetra -dn

I have tried different range of energies in case.int file but couldn't make it work. I would appreciate 
if anyone can tell me how to solve this problem or whether there is a problem in calculating DOS
for only one k-point.

Thanks,
Fhokrul
 		 	   		  
_________________________________________________________________
Hotmail: Trusted email with powerful SPAM protection.
https://signup.live.com/signup.aspx?id=60969
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100225/df629fba/attachment.htm>


More information about the Wien mailing list