PBC setting

[K.AK]

Dear experts,

I try to optimize MOF structure by performing periodic DFT calculations. 

I have performed the calculations under the periodic conditions of the attached input file.

Unit cell of selected MOF included over 2000 atoms.

I would like to simulate MOF fragment of 42 atoms written in cif file.

But, I do not fully understand PBC in DFT.

I would like to determine the structure settings and cell size when performing PBC calculations.

Please advise about the setting about structure or cell whien performing PBC.

The cif files have been attached below.

Many thanks,

K.AK

[Krack Matthias]

Hi K.AK

 

CP2K can detect but does not exploit any symmetry of the unit cell in the calculation. You have to use all atoms in unit cell which are not equivalent by PBC (i.e. translational symmetry only) like atoms on corners, edges or faces of the unit cell. The POSCAR export from VESTA does already considers the PBC and atoms redundant by PBC are not dumped. So, I am afraid, you will have to calculate a system with over 2000 atoms.

 

HTH

 

Matthias

 

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