[CP2K:5200] how to optimize the lattice parametres

[Ari Paavo Seitsonen]

Deqr Adil Es-Smairi,

  One way is to calculate the energy as a function of the lattice
parametre(s). If there are several degrees of freedom to optimise, a
short-cut is to use 'RUN_TYPE CELL_OPT' and let the code do it for you.

  If you plan to use DFT, please remember that since there are no k points
you need to create a large cell.

    Greetings from Lille/France,

       apsi


2014-04-21 17:32 GMT+02:00 celio angel <adil.e... at gmail.com>:

> hello I have a question about the  lattice parameter of my systeme.how I
> can optimize this parametre.est that I can test and take parameter close
> to the literature and seeking what equals energy minimale.
>     greeting
>
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-- 
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  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Institut für Chemie der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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