Creating a guess structure for MOF for optimization on CP2K

[Kusum Kumari]

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.

[Anton Lytvynenko]

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:

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[Kusum Kumari]

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

[Jürg Hutter]

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

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From: 'Kusum Kumari' via cp2k <cp...@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

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[rabdel]

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

[Kusum Kumari]

Thanks for the reply, this helps!