Dear Developers,
Can we calculate formation energy or total energy
with yambo??
Best
S. Ataei, University of Tehran, Iran
formation energy
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
formation energy
S. Ataei, PhD student at University of Tehran, Iran.
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Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: formation energy
Dear Samanah,
total energy using adiabatic-connection fluctuation-dissipation theorem, is a feature of the code, but it is not yet in the gpl version of the code. Hopefully it will be added in the next release.
Best,
Daniele
total energy using adiabatic-connection fluctuation-dissipation theorem, is a feature of the code, but it is not yet in the gpl version of the code. Hopefully it will be added in the next release.
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/