[Pw_forum] how to generate the pseudopotential using virtual.x

[Stefano de Gironcoli]

dear Junjie Wang,
if you comment out (or replace by warnings) the error messages in virtual.x
that make the code stop when interpolate is .true. then the code 
performs the interpolation and produces a pseudopotential (I think you 
already tried that).
What I was suggesting is that you generate a *virtual* pseudo made by
0% pseudo1 + 100% pseudo2 (which should interpolate pseudo2 on the grid 
of pseudo1) and check that the results you get for this virtual 
pseudopotential
agree to your satisfaction with what you can calculate directly with 
pseudo2.
If this is the case this means that the interpolation is working fine 
and you could mix the two pseudopoteianls also in other fractions.
If not there is something wrong in the interpolation.
In any case please report back on the outcome of your tests.
thank you,
stefano
--
Stefano de Gironcoli - SISSA and DEMOCRITOS



wangjunjie1981_0 wrote:
>
> Dear Stefano
> Thank you for your advice, i can understand your ideas.But i have a 
> question how to achive the interpolation.Is it included in PWSCF 
> program or generated by other special program? How can i have or find 
> ? I hope your help again, Thank you very much I will give back to the 
> community about the testing results.
> Best regards
> Junjie Wang
>
>
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