[Pw_forum] What is the total energy content of a compound?

Stefano Baroni baroni at sissa.it
Wed Nov 9 07:30:57 CET 2011

On Nov 9, 2011, at 7:24 AM, r s wrote:

> Dear PW Forum,
> I try to calculate the total energy of a compound by two packages?
> a) PWscf Code (Pseudopotential)     b) Wien2k Code (Full-Potential)
ah! I did not notice that you knew the answer already!
how about investing some time in reading books, rather than blindly running codes? 
You may want to start with Ashcroft and Mermin's solid state, and continue with Martin's electronic structure

Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

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