[Pw_forum] Cohesive energy (was: annoying irrelevant

Paolo Giannozzi giannozz at democritos.it
Wed Jun 16 14:55:58 CEST 2010

On Jun 16, 2010, at 7:36 , Thaneshwor Kaloni wrote:

> I want to calculate the cohesive energy of graphite. I am taking C- 
> pz-vbc.UPF for graphite and C-pz.rrkjus.UPF for isolated carbon  
> atom, is this acceptable?

no: you need to calculate all energies with the same pseudopotential.

It is also not acceptable that you keep making "Reply" to a digest,  
removing irrelevant contents, and without changing the subject to  

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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