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
DOS problem
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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DOS problem
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
209 South Rd, Chapel Hill, NC 27599
Department of Chemistry
The University of North Carolina at Chapel Hill
Email: leshengl@live.unc.edu
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: DOS problem
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: flag, otherwise you should update your source.
Best,
Daniele
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
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/
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/