[Pw_forum] My wish about cp code: empty states

Nicola Marzari nicola.marzari at materials.ox.ac.uk
Fri Feb 18 01:13:47 CET 2011

Dear Jia Chen,

as Paolo mentioned, you could do cp, and then restart pwscf nscf.

You can also use ensemble-DFT in cp - that should work (we recently run 
some large metallic slab calculations) although it is probably not
optimized as the rest of cp.


On 2/17/11 8:44 PM, jia chen wrote:
> Dear developers,
> Firstly, I would like to thank all developers' hard work which makes
> my current work possible. Then I would like to write down my wish about
> cp code. I hope cp can recover the implementation of empty states, or
> implement the occupation method.  I know we can do that by nscf
> calculations in pwscf, but It would be really nice that this feather is
> in cp. I could do that in earlier version, but it is beyond my
> capability in 4.2.1. I simply hope I can get someone's attention. Really
> appreciate it.
> Best Wishes
> --
> Jia Chen

Prof Nicola Marzari    Department of Materials    University of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM

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