[CP2K:4435] neb : question about the number of scf optimizations for each band step for each replica

Teodoro Laino teodor... at gmail.com
Mon May 20 08:16:51 UTC 2013

On May 17, 2013, at 7:22 PM, afloris <an.f... at gmail.com> wrote:

> Dear cp2k users,
> I am running for the first time some NEB calculations...and I am using cp2k since few days only.
> From the output of a particular replica, e.g.  xxx-BAND2.out,  
> (xxx being the name of the project, 2 is the replica), I see that for each band step, several scf optimizations are performed for each replica.
> I have some questions: 
> 1. why  more than one scf optimization is performed? (every optimization being achieved with ~40 scf steps) 
it depends on how many processors you are using and how many processors per replica you requested. On the top of that, the number of scf optimisations depends also on the type of optimiser you are using. 
Again without an input is almost useless to cover all possible things you may see.

> 2. Are these purely electronic optimizations, or there is a geometrical minimization involved?
the geometry optimisation steps are not shown in the *BAND* output


> (this question is motivated because different forces are found after each scf optimization...although no "new" atomic positions are printed...) 
> Can someone clarify this to me?
> Thank you very much 
> Kind Regards
> Andrea
> -- 
>  Dr Andrea Floris
>  Research Associate
>  King's College London
>  Strand, London WC2R 2LS
>  United Kingdom
>  Phone: +44 (0) 207 848 2064
>  Fax    : +44 (0) 207 848 2420
>  Location:  Strand Building, 4th floor, Room 4.02 
>  Emails: andrea... at kcl.ac.uk, an.f... at gmail.com
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