Nickel cell optimization

[Alex]

Hi Florian,

I removed the print statements for moments and tried to play around with 
the outer SCF optimization (with BISECT as the optimization scheme). No 
luck whatsoever, although the screaming about Berry phase has stopped. I 
really think there's something up with the way my cell is set up... I 
thought this was one of the simplest possible calculations one could do on 
a crystal structure, and here we are.

Thanks for your suggestions.

Alex


On Monday, October 6, 2014 1:56:06 PM UTC-6, Florian Schiffmann wrote:
>
> 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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