[CP2K-user] [CP2K:18370] Creating a guess structure for MOF for optimization on CP2K

['rabdel' via cp2k]

Hi,

I suggest to use a cif file instead an xyz one for a complex structure, 
such as a MOF. In your case, you have a poblem with the periodicity of the 
crystal structure. In the inp, file the cell parameters need to be those 
reported in the cil file. See attached an inp and a cif files, with which 
you can try to optimize the structure. 

Regards,
Rabdel

El miércoles, 18 de enero de 2023 a las 10:28:55 UTC+1, jgh escribió:

> Hi
>
> most likely your lattice vectors are not correct. I would delete the 
> HEXAGONAL keyword and
> check the reported lattice vectors. You can also directly input the 
> lattice vectors.
>
> regards
> JH
>
> ________________________________________
> From: 'Kusum Kumari' via cp2k <cp... at googlegroups.com>
> Sent: Wednesday, January 18, 2023 6:11 AM
> To: cp2k
> Subject: Re: [CP2K:18342] Creating a guess structure for MOF for 
> optimization on CP2K
>
> I agree that this might be due to the lattice vectors translations some 
> atom
> replicating into the same position as the another existing atom.
> But how can we overcome this, can someone please suggest about the 
> modelling part of MOF for creating a correct guess structure which can get 
> optimized on CP2K.
> It would be a great help!
>
> Regards
> Kusum
>
> On Tuesday, January 17, 2023 at 9:59:19 PM UTC+5:30 anton.s.l... at gmail.com 
> wrote:
>
> Hi,
>
> probably you've got the same issue: 
> https://groups.google.com/g/cp2k/c/N9PCXBoL8ao/m/ahOJfQjsCQAJ
>
> Yours,
>
> Anton
>
> 17.01.2023 17:14, 'Kusum Kumari' via cp2k пише:
> Hi all,
> I am actually a new user to CP2K software, i just wanted to optimize the 
> NU-1000 mof on CP2K, i have used material studio to create my guess 
> structure however, after submitting job ,it gives following error:
>
> GEOMETRY wrong or EMAX_SPLINE too small!
>
> I am attaching my input file, kindly suggest.Thanks in advance.
>
>
>
>
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