[Pw_forum] What is the total energy content of a compound?
baroni at sissa.it
Wed Nov 9 07:27:59 CET 2011
because wien2k is an all-electron code, whereas pw.x is a pseudopotential one.
I think it would take (far) less to read the first few lines of documentation of the codes than actually running them.
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)
> The values that obtained for the total energy are:
> PWscf: - 5706.6313 eV/cell
> Wien2k: - 45633.14 eV/Cell
> Why are different amounts of this quantity (Total Energy)?
> Bhavnagar University Bhavnagar 364002 Gujarat India.
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> Pw_forum at pwscf.org
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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