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 SB
--- 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/20111109/185b20da/attachment-0001.htm
