Nickel cell optimization

[Matt W]

Hi Alex,

here's a slightly tidied version of you original input. It worked for a 
3x3x3 supercell. Not sure what problems you were having without seeing more 
details. I did remove the UKS tag, as with smearing it is not needed - this 
might make the optimization easier.

Matt

On Thursday, October 9, 2014 8:05:16 PM UTC+1, Alex wrote:
>
> 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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