Dear all
I used ypp to calculate DOS
Can I know gap value with correction GW from this DOS ?
DOS
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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fatimazahra
- Posts: 52
- Joined: Mon Oct 28, 2013 10:15 am
DOS
Fatima Ezzahra Ramadan
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
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Daniele Varsano
- Posts: 4231
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: DOS
Dear Fatima,
the gap values can be seen directly from the output, or from the report, without resorting to the DOS.
Of course, also the DOS will shoe a zero density in the gap. In order to look at the GW gap, you have to see the Kohn-Sham one first (available in report) and next the GW correction corresponding to the Valence band max and conduction band min.
Cheers,
Daniele
the gap values can be seen directly from the output, or from the report, without resorting to the DOS.
Of course, also the DOS will shoe a zero density in the gap. In order to look at the GW gap, you have to see the Kohn-Sham one first (available in report) and next the GW correction corresponding to the Valence band max and conduction band min.
Cheers,
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/