[CP2K:4439] neb : question about the number of scf optimizations for each band step for each replica

[Teodoro Laino]

DIIS performs a LS - what you see is the result of the line search.
Use NO_LS if you don't like that.

Moreover, I have no idea if this is a production run or simply a test, but you want to keep the distance between your replica much smaller than 3.0+ Angstrom.
Hope this helps.
Teo

On May 20, 2013, at 1:14 PM, Andrea Floris <an.f... at gmail.com> wrote:

> Dear Teo, 
> 
> I attach the input and output and all relevant files. 
> 
> My problem is in the BAND* files , whose number is indeed equal to the number of replica (three in my case). 
> If you in one of these files (prefix is neba) do  
> 
> grep -i  'Band  Step  Nr.'  neba-BAND1.out
> 
> you have as output something like
> ... 
>  ** Band  Step  Nr. :   13                                                    **
>  ** Band  Step  Nr. :   13                                                    **
>  ** Band  Step  Nr. :   13                                                    **
>  ** Band  Step  Nr. :   13                                                    **
>  ** Band  Step  Nr. :   13                                                    **
>  ** Band  Step  Nr. :   14                                                    **
>  ** Band  Step  Nr. :   14                                                    **
>  ** Band  Step  Nr. :   14                                                    **
> ...
> 
> so, e.g. 5 optimizations (but geometrical or purely electronic scf???) in the band  step 13, and 3 in the band step 14...
> That's the point I don't understand...
> 
> 
> Moreover, I also do not understand why this is done *also* for the end points, when you choose to not optimize 
> the initial and final replica...For example in my case here replica 1 was fixed.  In fact in the 
> 
> neba-1.ener
> 
> file, the energy of replica 1 is fixed, i.e. it has always the same energy through the band optimization steps. But in the file  neba-BAND1.out many total energies are found...
> one for each scf optimization.
> 
> Thanks in advance for you answer,
> 
> Best
> Andrea
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> On Mon, May 20, 2013 at 9:54 AM, Teodoro Laino <teodor... at gmail.com> wrote:
> >>
> >> 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.
> Correction: forget about the parallel setup - you should always have a number of BAND* files equal to the number of frames of your NEB.
> So not sure at all what you are seeing… (probably it is only the output of the OUTER_SCF cycle)
> 
> In any case, without input..
> 
> >
> >> 2. Are these purely electronic optimizations, or there is a geometrical minimization involved?
> > the geometry optimisation steps are not shown in the *BAND* output
> >
> > Regards
> 
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> 
> -- 
>  Dr Andrea Floris
>  Research Associate
>  King's College London
>  Strand, London WC2R 2LS
>  United Kingdom
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> <neb_test_3replicas.tgz>

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