Nickel cell optimization

[Alex]

So, instead of just running your file as is, I went through it and 
carefully tracked and implemented all the clean-up you did -- all but the 
UKS stuff. Converges like a rampant rabbit now, both with BFGS and CG. 
Thanks. 
My question about UKS and smearing still stands though... 

On Thursday, October 9, 2014 4:01:38 PM UTC-6, Matt W wrote:
>
> 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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