[Pw_forum] pseudopotential

[degironc]

3d orbital energy in Zn is very close to  the 4s one and they should be 
included in valence.
Ultrasoft pseudopotentials are needed to obtain an affordable cut-off.
If for some reason you do not want to use USPP then you need to consider 
the 3d orbitals as core but you must at least generate the NCPP with the 
nonlinear core correction.
Decent lattice parameters and phonon frequencies have been obtained in 
this way for a number of II-VI semiconductors (Phys.Rev.B 47, 3588 (1993)).
best regards,
stefano de Gironcoli, SISSA & DEMOCRITOS, Trieste (Italy)

saman ghaderyan wrote:
> hi
> i made pseudo potential for Zn (NC-LDA) to calculation phonon freq
> (ZnS), the result of testing  was  acceptable , and the phonon freq
> were nice
> but ZnS lattice parameter is too small (about 8.8 a.u)
> can i use this pseudo potential?
> thanks
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