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

[Yanyan]

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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