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. SB
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)? > Thanks, > -- > Romeda > Bhavnagar University Bhavnagar 364002 Gujarat India. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- 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 pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111109/7faa1f0c/attachment.htm
