[Pw_forum] Fw : ev.x procedures

[Bertrand SITAMTZE]

--- En date de : Mar 2.2.10, Bertrand SITAMTZE <siyouber at yahoo.fr> a écrit :

De: Bertrand SITAMTZE <siyouber at yahoo.fr>
Objet: ev.x procedures
À: "pw code" <pw_forum at pwscf.org>
Date: Mardi 2 Février 2010, 11h04

(SORRY, THERE WAS A SMALL MISTAKE IN MY PREVIOUS MESSAGE)


Dear all,

As I know, scf and nscf in pw.x are with zero pressure (please correct me if I am wrong). Thus, when evaluating the EOS parameters with ev.x, the code uses the E vs VOLUME data to evaluate the bulk modulus throught the second derivative. But, how does the code proceed in order to evaluate the pressure derivative of the bulk modulus K', without varing the pressure? If otherwise, can somebody tell me the range of pressure used to evaluate K'?

Please, note that K' is defined as K'=(dK/dP) at P=0.


Thanks very much for your answers.



***************************************
Bertrand SITAMTZE YOUMBI
Laboratory of Material Sciences
University of Yaounde I-Cameroon
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