SCF convergence of PBC

[K.AK]

Dear experts,

I asked the same question in an earlier email.

Now, I performed MOF structure optimization by cp2k software. 

I have performed the calculations under the default periodic conditions of the attached input file.But, SCF did not converge. 

I changed OT from default to PRECONDITIONER FULL_SINGLE_INVERSE.

The SCF convergence did not change before and after. 

Could you advice me what I should modify in the input file? Should I change the cell structure and how do I modify it?

The input and output files have been attached below.

Many thanks,

K.AK.

[Krack Matthias]

Hi K.AK

 

The atomic coordinates in your input file does not seem to represent any reasonable MOF structure. Check unit cell and atomic coordinates carefully. I suggest to use the POSCAR(VASP) export of VESTA. Then convert that file to a xyz file by hand or use babel.

 

HTH

 

Matthias

 

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[K.AK]

Dear cp2k users

Thank you, Krack Matthias.

I would like to simulated MOF fragment (188 atoms) because unit cell of  this MOF included 2040 atoms.

The cif file and VASP bu VESTA files of unit cell have been attached below.

Is it common to optimize a fairly large unit cell of MOF in this case?

Many thanks,

K.AK.

2023年11月27日月曜日 23:34:09 UTC+9 Krack Matthias: