[Pw_forum] bulk modulus unit

[Lorenzo Paulatto]

On Sab, Aprile 11, 2009 10:04, Mansoureh Pashangpour wrote:
>  Dear all
>  I"m calculating bulk modulus for a system with PWscf. As you know Etot
>  unit
>  is Ry and V unit is a,u.^3.
>  how can I find (K0 and K'0) bulk modulus in Gpa unit.
>  Thanks

in the pwtools directory there is a small utility calle eos.x to fit
volume/energy curves. It prints the bulk modulus directly in GPa.

regards


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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