Hello, Vc-relax is useful for relaxing the cell parameters and atomic positions at zero kelvin. For finite temperature simulation you have to choose ‘vc-md’ for the calculation, beeman for ions (which is the default), ‘pr' or ‘w' for the cell dynamics and the appropriate temperature for ions (see tempw and ion_temperature). These are the basic keywords to start.
HTH Pascal Le 26 août 2015 à 09:25, reza vatan <[email protected]> a écrit : > Dear QE Users: > > I want to calculate the lattice constant of crystalline Si in different > temperatures. I tried "vc-relax" calculations with ion_temperature = > "rescaling" and tempw = 100D0 options, but it didn't work. So I just wanted > to know if any one here could help me regarding this problem? > > Any comments would be highly appreciated. > > Many thanks, > Reza Vatan, > Electerical Engineering Department, > Arizona State University > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://allos.up.univ-mrs.fr/pascal - Email : [email protected] Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
