How to compute cohesive energy per atom?

Total energy, geometry optimization, DFT+U, spin....

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Ali
Posts: 6
Joined: Thu May 12, 2011 8:01 am

How to compute cohesive energy per atom?

Post by Ali » Wed Jun 29, 2011 3:32 pm

Dear Sir/Madam,

I am wondering if there is a way to compute cohesive energy per atom from Etot. If it is not possible please inform me of a way to compute cohesive energy per atom.

Thanks,
Ali
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syed
Posts: 3
Joined: Tue Jan 31, 2012 6:47 pm

Re: How to compute cohesive energy per atom?

Post by syed » Thu Feb 16, 2012 5:55 am

Have a look at
http://www.mcc.uiuc.edu/summerschool/20 ... e_johnson/
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