[Pw_forum] Calculating cell constants in different tempretures

[Pascal Boulet]

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 <rezavatan64 at gmail.com> 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 
> 
>  
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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
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