[Pw_forum] another two problems about the pseudopotential

[Paolo Giannozzi]

On Saturday 03 December 2005 04:07, li yan wrote:

> what's the meaning fo  PBX PBC?

PBX = "Perdew-Becke-Ernzerhof gradient correction to exchange"
PBC = "Perdew-Becke-Ernzerhof gradient correction to correlation"

> I do some work about AgCl, the pseudopontential of  Ag is given 
> by fhi98pp, while for Cl , i generated the pseudopotential with pwscf.
> But the scf.out said that DFT is inconsistent.

there used to be some inconsistency in the name of the PBE gradient
corrected functional. Now all codes (atomic, converters, pwscf) use
the same logic (or lack of it).

> So can I change directly the PBX PBC to PBE PBE in Cl.UPF to achieve
> the consistent of  the DFT for Ag and Cl?

yes, you can

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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