[Pw_forum] alkali metal pseudopotentials

[Paolo Giannozzi]

> On Saturday 31 December 2005 23:15

wow, that's an alternative way of spending new year's eve:
writing about pseudopotentials on pw_forum

> Axel Kohlmeyer wrote:

> last time i checked, the FHI converter did not support NLCC

well...the converter reads the 'partial core charge', issues a 
triumphant message 'Pseudopotential with NLCC successfully 
read', writes down a guess of what the corresponding quantity
for the UPF format should be, but it is just a guess: nobody 
knows whether th partial core charge in the FHI is rho(r),  or
4pi*rho(r), or 4pi/r^2 rho(r) ... apparently it isn't documented
anywhere. Anybody interested in experimenting?

By the way: I also heard reports that not all FHI pseudopotentials
are correctly converted, even in absence of core corrections,
because the radial grid isn't always what it is expected to be.

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