[Pw_forum] pseudopotential generation

[Paolo Giannozzi]

On Wednesday 01 October 2003 11:16, Andrea Ferretti wrote:
> [...] I always found that a ghost appears if I use lloc=2, desappears
> with lloc=1 and also in this better case I'm not able to reproduce 7s
> and 6d atomic eigenvalues (Pt has a 6s1 6p0 5d9 ground state
> configuration)....

try also lloc=0 

> I'm not experienced with pseudopotential generation, so I 'm wondering if
> this behaviour makes the pseudo completely unreliable or can be accepted
> after a deep check

the configuration you used in the check is rather extreme (all 5d electrons
are missing) so expect some loss of accuracy in the Kleinman-Bylander
projection. You can have a look at logarithmic derivatives in order to have
a better feeling of how good or bad your pseudopotential is

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050509412
Piazza dei Cavalieri 7      Fax:     +39/050509417, 050563513     
I-56126 Pisa, Italy         Office:  Lab. NEST, Via della Faggiola 19