[Pw_forum] The cell blowing up in MD simulation

Tian Lan tianlan at caltech.edu
Wed Sep 26 19:55:31 CEST 2012

Thank you. So It means that I cannot exactly copy the setup of scf
calculation to the cp calculation because in scf I used a much denser
k-mesh but cp calculation only uses the Gamma point. Then how could I do
the best to eliminate this difference in the MD calculation? I just find a
blowing supercell in MD that otherwise in equilibrium in scf.

You said last time that my two calculations, though energies are similar in
both calculation but not that close, so ask me to use the exactly the same
setup in MD as that in scf. And maybe nr1b sets are also senstive
parameters. According to your experience, what should I modify then?


On Wed, Sep 26, 2012 at 10:31 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Sep 26, 2012, at 19:19 , Tian Lan wrote:
> > I cannot find the input card like &K_Points in cp.x, how could I
> > control the k sampling?
> you cannot: CP uses Gamma-point (k=0) sampling only
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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Lan, Tian
Ph.D. Candidate, Department of Applied Physics and Materials Science
California Institute of Technology,
Caltech M/C 138-78, Pasadena, CA, 91125
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