请教一下各位大神，我刚接触QE，听说在做掺杂时，比如说将一个原子位置上有30%的Na， 和70%的K，这个时候可以通过同样的比例来组合赝势。
但是我在网上搜了一下，没有搜到相关的帖子内容，请问大家有没有推荐的材料啊！万分感谢！

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 PaulattoSISSA & DEMOCRITOS (Trieste)
phone:
+3
9 040 3787 511
skype: paulatz
www: http://people.sissa.it/~paulatto/

不过混合时对赝势的要求比较高，要求建立赝势时的很多参数必须能够相互对应。所以从PWscf官方提供的赝势库中，能制作混合赝势的并不多……