[Pw_forum] Lattice Constant

[Nicola Marzari]

On 12/08/2016 17:27, Mofrad, Amir Mehdi (MU-Student) wrote:
> Dear all,
>
>
> I want to find the lattice constant for my system and I don't know the
> optimal (converged) value for my ecutwfc. Does anyone know what the
> procedure is to do so?
>

increase ecutwfc in steps (e.g. 5 Ry at a time), until the minimum of 
your equation of
state does not change. if using ultrasoft pseudopotentials, use
an ecutrho that is 6 to 12 times larger than ecutwfc. understand timings,
and/or why you are doing this. ask your supervisor.

nic


>
>
> Best,
>
>
> Amir M. Mofrad
>
>
>
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project