DOS problem

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lesheng
Posts: 26
Joined: Thu Feb 07, 2013 11:39 pm

DOS problem

Post by lesheng » Thu Aug 15, 2013 6:52 pm

Hi all,

I used ypp to generate the dos, but the output file only gives me the occupied states, can I include the empty states in my calculations too?

Thank you,
Lesheng Li
PhD candidate
209 South Rd, Chapel Hill, NC 27599
Department of Chemistry
The University of North Carolina at Chapel Hill
Email: leshengl@live.unc.edu

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Daniele Varsano
Posts: 3816
Joined: Tue Mar 17, 2009 2:23 pm
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Re: DOS problem

Post by Daniele Varsano » Thu Aug 22, 2013 11:06 am

Dear Lehseng Li,
May be you are using an old release of the code.
Please have a look to this post If you are using a recent source, you should comment the:

Code: Select all

 #PrtOccOnly # Occupied states only 
flag, otherwise you should update your source.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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