[Pw_forum] how to determine the mass of mixing pseudopotential by virtual.x

Stefano de Gironcoli degironc at sissa.it
Wed Oct 24 09:51:10 CEST 2007

If the interpolation works correctly the two pseudos should give the
same properties. For numerical reasons they will not be *identical* but
they should be two different representations of the SAME pseudopotential
... therefore energies, forces, structural properties and everything
should be basically the same.


Yanyan wrote:
> Dear Stefano de Gironcoli
>   Recently,  i am testing the virtual-atom pseudopotential generated by virtual.x.
> I want to ask if the testing results of the virtual pseudo made by 0% pseudo1 + 100% pseudo2
> are in same agreement with the results calculated directly with pseudo2. If both 
> values are different, only the convergence trend is equal. Is the virtual-pseudo OK? 
> While i want to calculate phonon frequencies, how can I do to obtain the mass 
> of virtual-atom pseudopotential. Because of the mixing pseudopotential as (1-x) 
> pseudopotential1 + x pseudopotential2, whether the mass of virtual-atom 
> pseudopotential can be determined by (1-x) mass of potential1 + x mass of potential2.
> Thank you for your advice.
> Best regards
> Junjie Wang
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