[Pw_forum] pseudopotential

Xunlei Ding ding at sissa.it
Mon Jul 16 09:44:12 CEST 2007


Dear Saman,

What's the experimental value for the lattice parameter?
And LDA always underestimates lattice parameters.

Best regards,
Ding 

Quoting saman ghaderyan <ghaderyan at gmail.com>:

> 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
> saman ghaderyan
> buali sina university , Iran
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