ERROR: Number of total combinations is too high to work with.

[shivamkansara]

Dear all experts, I have encountered an error with "ERROR: Number of total combinations is too high to work with." so I am here to ask that how to solve the said error. I know that I am trying with large super-cell because my atomic contribution is 0.034 so to keep existence of atom, I have to go with selection of 5x5x3. If you need information of system or file, please let me know.

Thank you

[orex]

If you have so small atomic substitution, you should not have such error. Please refer to tutorial, were I discussed some approaches in some specific cases. https://orex.github.io/supercell/docs/tutorial/

In general, such case is can be solved only by reducing the supercell size, of change occupation numbers.

[shivamkansara]

Thank you for getting back to me.

So I would like to confirm the possibility of Li(0.34)Ca(0.034)Mn2O5.

I tried but there is a NaN error. In fact, I don't know if is it possible through the Supercell program or not. or I am making a mistake.

Thanks

On Tue, May 16, 2023 at 12:31 AM orex @.***> wrote:

If you have so small atomic substitution, you should not have such error. Please refer to tutorial, were I discussed some approaches in some specific cases. https://orex.github.io/supercell/docs/tutorial/

In general, such case is can be solved only by reducing the supercell size, of change occupation numbers.

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-- With Regards Dr. Shivam Kansara Post-Doctoral, Department of Energy Engineering, Hanyang University, Seoul, S Korea Website: sites.google.com/view/shivamkansara