[Pw_forum] Cohesive energy (was: annoying irrelevant
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
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