[CP2K-user] [CP2K:21767] Re: Single point energy diverges in large box, but converges in smaller box? P_Mix problem?

[Andreas Döll]

you are 100% right, my mistake! 

But why is it then exploding in the original box with 16 A, but works in 
the smaller box?

Marcella Iannuzzi schrieb am Freitag, 22. August 2025 um 17:53:27 UTC+2:

> Hi Andreas, 
>
> This is a structure problem. Having a triclinic cell with c vector  1.625   
>   1.123    10.481 
> you cannot expect to add something to the z component and maintain the 
> same symmetry. 
> The angles alpha and beta are change and probably the box is not anymore consistent 
> with the coordinates.
> Regards
> Marcella
>
> CELL_TOP| Vector a [angstrom    37.453     0.000     0.000   |a| =    
> 37.452754
>
>  CELL_TOP| Vector b [angstrom   -20.749    29.823     0.000   |b| =    
> 36.331227
>
>  CELL_TOP| Vector c [angstrom     1.625     1.123    10.481   |c| =    
> 10.665429
>
>  CELL_TOP| Angle (b,c), alpha [degree]:                                
> 90.034600
>
>  CELL_TOP| Angle (a,c), beta  [degree]:                                
> 81.235440
>
>  CELL_TOP| Angle (a,b), gamma [degree]:                               
> 124.828009
>
>
>
> CELL_TOP| Vector a [angstrom    37.453     0.000     0.000   |a| =    
> 37.452754
>
>  CELL_TOP| Vector b [angstrom   -20.749    29.823     0.000   |b| =    
> 36.331227
>
>  CELL_TOP| Vector c [angstrom     1.625     1.123    16.481   |c| =    
> 16.598865
>
>  CELL_TOP| Angle (b,c), alpha [degree]:                                
> 90.022232
>
>  CELL_TOP| Angle (a,c), beta  [degree]:                                
> 84.381360
>
>  CELL_TOP| Angle (a,b), gamma [degree]:                               
> 124.828009
>
> On Friday, August 22, 2025 at 2:53:43 PM UTC+2 andreas... at gmail.com wrote:
>
>> Hallo,
>>
>> I want to calculate RESP charges for a COF structure with pbc in x and y 
>> direction. For ease I put vacuum on top to get the charges of a singular 
>> layer. This procedure worked out for another structure with 66 atoms. 
>>
>> For this structure which has 132 atoms, the single point energy 
>> calculation FAILS! The energy quickly diverges if I consider a large box in 
>> z direction, but converges if I have a smaller box. What is the reason for 
>> that? At the P_Mix step it diverges, I cannot even get to DIIS minimizer!
>>
>> I have attached the input file resp.inp, the only thing changed between 
>> runs is the cell in z direction from 16 A to 10 A as well as the xyz 
>> structure and the output for the large cell. The working output.dat is also 
>> attached. Note again that the only thing which I changed is the smaller 
>> cell.
>>
>> Any input is appreciated, as I do not understand why the cell size makes 
>> the energy diverge!
>>
>> Sincerely, 
>> Andreas Doell
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/cbf9081d-bd1f-466f-a641-8c2f443d69ean%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250822/17003e6a/attachment-0001.htm>