[Pw_forum] BHS pseudopotential for Quantum-Espresso!

[Stefano de Gironcoli]

Not in the original semilocal form but only in the KB fully non local 
form: even when the semilocal form is read (as in the "old" format Paolo 
Giannozzi was referring to) they are internally converted to KB from.

It would be possible to write a tool that write semilocal pseudopotential 
in multy-projector KB-like pseudo in UPF formata and that would be dealt 
with by all QE codes since they allow for more than one projector per channel.

This tool is however presently not available in the distribution.
And anyone interested can contibute it to the community.

stefano


On Sat, 25 Feb 2006, Yin Wanjian wrote:

> Prof. Giannozzi,
>    Thanks for your instant reply!
>    However, I don't understand your following words clearly!
>
>> however that the 'old BHS format' read in CP and FPMD does not
>> contain BHS pseudopotentials in separable form, but in the standard
>> semi-local form. They are subsequently converted. The new 'UPF'
>> format instead contains only pseudopotentials in separable form
>
>    Can Quantum-Espresso use BHS pseudopotential ?
>    Best Regards!
>
> Yin Wanjian
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