[Wien] bulk modulus twice bigger than calculated by vasp code

[Peter Blaha]

Most likely this is rather simple:

Either in the WIEN2k or in the VASP calculations (or in both ?) you made some
severe mistakes.



Am 15.08.2011 20:43, schrieb ahmed amine:
>
> dear all
>
> i have recently calcul a bulk modulus for a cubic structure and found it twice bigger than calculated by vasp code
> so i woder what is a the problem
> for the information a perfomed the calculation with spin polarised and spin-orbit to make such
> but the same result i found
> thank you all
>
>
>
>
>
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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