Nickel cell optimization

[Florian Schiffmann]

Hi Alex,

try playing with some options in the SCF section, e.g. mixing parameter, 
diis settings, outer_scf loop,... The system might be hard to converge in 
the first step and therefore needs some tweaking.
The second error, as written in the error message has nothing to do with 
the cell optimzation but the point that you have activated the calculation 
of dipole moments (DFT PRINT MOMENTS or HIGH print level). In combination 
with smearing (non uniform occupation) this is not implemented and 
therefore the calcualtion stops. If you remove the moment section the 
calculation will run through even without a perfectly converged 
wavefunction.

Cheers
Flo

On Thursday, October 2, 2014 9:39:40 PM UTC+2, Alex wrote:
>
> With the TOPOLOGY subsection fixed, the GEO_OPT run (as defined in input 
> above) produces about 200 SCF updates and quits reporting "SCF not 
> converged." The CELL_OPT run (it is my understanding that it optimizes all 
> coordinates for each given cell size and cycles between the two 
> optimizations) quits with
>
>
>  ***************************************************************************
>  *** 02:51:32 ERRORL2 in qs_moments:qs_moment_berry_phase UNIMPLEMENTED, 
> ***
>  *** Berry phase moments for non uniform MOs' occupation numbers not     
> ***
>  *** implemented                                                         
> ***
>
>  ***************************************************************************
>
> Any thoughts? Thanks,
>
> Alex
>
>
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