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

degironc degironc at sissa.it
Fri Sep 21 09:27:36 CEST 2007

Dear wangjunjie1981,
what is your affililation?

wangjunjie1981_0 wrote:
> Dear Paolo
> Thank you for your help. But i still don't understand when i generate 
> the pseudopotential using the fhi98PP, the pseudopotential has had the 
> different mesh. How can i do to avoid its happen. At the same time, i 
> want to ask whether the pseudopotential from the internet can't 
> directly be used to generate mixing pseudopotential by virtual.x.
In order to mix pseudopotentials with two different meshes one needs to 
interpolate at least one of the two on a common mesh. This interpolation
is not dificult but has not been tested... hence the error message.
> In addition, i try to shield the sentences about the different mesh in 
> virtual.f90, as a consequence, the program don't have an error and 
> give a mixing pseudopotential. But i do not know whether the mixing 
> pseudopotential is correct or not.
A way to give back to the community would be to help testing/fixing the 
interpolation scheme...

A simple strategy I see for that is building a *fake* virtual 
with 0% of potential1 and 100% of potential2 ... this forcea the system 
to use
the mesh of potential1 and if the interpolation is fine, should give 
resuslts equivalent to the original potential2.
If this is not the case there is a problem in the interpolation.
If/when everything is fine one could safely remove the error messages in 

best regards,
Stefano de Gironcoli

> Thank you very much in advance.
> Best regards
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