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/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/