[adf-list] gcmc错误

阿尔兰尤拉 ullaharslan在gmail.com
星期二04:44:02 CET 2020

Respected Phebe Prado
did you build the forcefield file yourself to run the ReaxFF ?
Best Regards
Irslan Ullah

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notified by
08:43:05 AM

On Tue, Mar 24, 2020 at 12:45 AM Phebe L Bonilla Prado <
plbonillaprado1 at sheffield.ac.uk> wrote:

> Good evening,
> I hope this email finds you well.
> I am trying to simulate CO2 capture on a MOF (metal-organic framework), a
> periodic structure. I have used the ReaxFF engine. However, the simulation
> stops with an error message:
> Error when writing snapshot geo file
> I have looked for information in the documentation, but I have not been
> able to find more details.
> Also, in a previous try I got the message
> Error: Unreasonably large charges produced by eem
> For this error there is the following information:
> For every atom type, the eta and gamma parameters for the
> electronegativity equalization method (EEM) should satisfy the relation:
> eta > 7.2*gamma. Otherwise a polarisation catastrophe is likely to occur at
> a short inteatomic distance, the critical distance being dependent on the
> eta/gamma ratio. The smaller the ratio the larger the distance at which
> this occurs. When the polarisation catastrophe occurs the amount of charge
> that flows from one atom to the other can become very large. The EEM
> routine checks that the resulting charge for each atom lies within the
> [-10,Z] interval, where Z is the number of electrons in the neutral atom,
> and throws an error if the check fails. The user can override this error by
> setting the badeem control parameter to 1.
> However, I am not sure where to change the badeem parameter in the script.
> I would appreciate any comment on this.
> I hope everyone stays healthy,
> --
> Phebe Linette Bonilla Prado
> *"The future belongs to those who believe in their dreams" - ER*
> PhD Student
> Grantham Scholar
> CONACYT Scholar
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Kind Regards

Arslan Ullah
M Phill Researcher
Material Simulation ,DFT
University of Gujrat
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