[Pw_forum] How to generate a pp which is 3/4 of itself using virtual.x

[Jun Dai]

Dear Prof. Baroni & Giannozzi

thanks, your replies help a lot.

Bests

DAI




-----Original E-mail-----
From: "Stefano Baroni" <baroni at sissa.it>
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



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


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