[Pw_forum] BHS pseudopotential for Quantum-Espresso!

[Paolo Giannozzi]

On Wednesday 22 February 2006 07:16, Yin Wanjian wrote:

> I can't understand the following lines [...]
> It seems to translate BHS type to Vanderbilt type! What does it mean?

BHS pseudopotentials in separable (Kleinman-Bylander) form are a 
special case of ultrasoft (Vanderbilt) pseudopotentials. It is easier
to deal with all types of pseudopotentials in the same way. Note
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

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy