[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 10:54:22 CEST 2013


>> 
>> 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




More information about the CP2K-user mailing list