> 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
