Dear Prof. Baroni & Giannozzi thanks, your replies help a lot.
Bests DAI -----Original E-mail----- From: "Stefano Baroni" <[email protected]> Sent Time: 2009-10-19 15:00:33 To: "PWSCF Forum" <pw_forum at pwscf.org> Cc: Subject: Re: [Pw_forum] How to generate a pp which is 3/4 of itself using virtual.x may I add the recommendation that one should try to understand methods and approximations (if, when, and how they work) _BEFORE_ using them? cheers - SB On Oct 19, 2009, at 8:35 AM, Paolo Giannozzi wrote: On Oct 19, 2009, at 4:57 , Jun Dai wrote: Is it possible or reasonable? it is possible, but hardly reasonable. Virtual crystal approximation works for cases like A(x) B(1-x) substitutional alloys, when A and B are not too different. In your case A=Oxygen and B=nothing. Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ 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 Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091019/901d70e8/attachment.htm
