[Pw_forum] Virtual crystal approximation?
paulatto at sissa.it
Wed Apr 29 12:38:11 CEST 2009
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?
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
where the usage of virtual.x has been discussed extensively.
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