[Pw_forum] Virtual crystal approximation?

[Lorenzo Paulatto]

In data 29 aprile 2009 alle ore 12:11:04, wangwei  
<wangweiphysics at yahoo.com.cn> ha scritto:
> Whether or not the PWSCF package can calculate by  virtual crystal  
> approximation for doped material?

Dear Wangwei,
there is the virtual.x utility in the upftools directory of QE  
distribution that can be used to generate virtual pseudopotential, it's  
not very tested nor very mantained, as it is not used very often, but as  
far as I know it works. Please have a look at the mailing list archives  
here  
<http://www.google.it/search?q=virtual.x+pw_forum+site%3Ademocritos.it>  
where the usage of virtual.x has been discussed extensively.

regards


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***
  http://saveitalianbrains.wordpress.com/