Author Topic: Charge equilibration for MOFs  (Read 132 times)

ignas

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Charge equilibration for MOFs
« on: October 17, 2019, 03:52:03 PM »
Hi,

I did used RASPA for UiO-66 MOF charge equilibration. In the output file for ChargeEquilibration the net charge was 0. I used the generated Framework_0_final_1_1_1_P1.cif for adsorption calculations. The error message I have got was 'WARNING: THE SYSTEM HAS A NET CHARGE' . For adsorption simulation I used standard input file as for MOF examples.
I was wondering whether I have made a mistake during the charge equilibration or simulation?

Kind regards,
Ignas

Kajum Safiullin

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Re: Charge equilibration for MOFs
« Reply #1 on: October 18, 2019, 11:15:12 AM »
I would suggest first to check the cif and the header of the output file (framework atoms lines) of the simulation if they state the same number of atoms in your cell. Once I used a quite large cell and amount of atoms was surprisingly reduced if compared with the input structure file.

ignas

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Re: Charge equilibration for MOFs
« Reply #2 on: October 18, 2019, 11:57:45 AM »
Hi,

thank you very much for your remark! So, in case when the number of framework atoms in output file and in cif do not match what could be done? As well, I noticed that program destroys the MOF connectivity in Framework_0_final_1_1_1.cif file. Only final P1 file contains proper connectivity.