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ubsuny / 23-Homework7G3

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cubic structur. #27

Closed uarif closed 1 year ago

uarif commented 1 year ago

Who took cubic structure in your group? I am facing an issue, nan"divide by zero encountered in divide" for potential calculations. I took those 8 indices, and they are all, (a,0,0), (0,0,a), etc. and I considered all indices to be at most "a" apart. Did I take those indices wrong, or am I missing something? Thank you.

poojashresthacode commented 1 year ago

![image](https://github.com/ubsuny/23-Homework7G3/assets/143756553/2fa7e2a5-7af7-464b-aadf-2f878fb81 got the same

poojashresthacode commented 1 year ago

I am surprised, how is it possible.

poojashresthacode commented 1 year ago

image image image The NaN value of the potential is due to zero division which arises when the distance between ions are very small. I have maintained the zero division by the process as we have done in homework 6. Also I have posted the plot here. I don't know if it is correct. Please see it and give some suggestions.

uarif commented 1 year ago

I think I figured it out. But why is the energy in your case so high? Is that correct? I also got a huge amount of energy with some configurations first but now I got -16 and -28 final pot. Energy. you need to double-check that

poojashresthacode commented 1 year ago

Yeah..i was also thinking same. I figured it out now it's 28. Thankyou

From: uarif @.> Sent: Thursday, November 30, 2023 10:51 AM To: ubsuny/23-Homework7G3 @.> Cc: Pooja Shrestha @.>; Comment @.> Subject: Re: [ubsuny/23-Homework7G3] cubic structur. (Issue #27)

I think I figured it out. But why is the energy in your case so high? Is that correct? I also got a huge amount of energy with some configurations first but now I got -16 and -28 final pot. Energy. you need to double-check that

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uarif commented 1 year ago

-28 right? @poojashresthacode

uarif commented 1 year ago

Then it means we are on the same page, so I also don't have to worry about it 😁. Good luck

Pranjal-Srivastava-2023 commented 1 year ago

I did not get this error.

poojashresthacode commented 1 year ago

The error is resolved.

From: Pranjal Srivastava @.> Sent: Thursday, November 30, 2023 6:26 PM To: ubsuny/23-Homework7G3 @.> Cc: Pooja Shrestha @.>; Mention @.> Subject: Re: [ubsuny/23-Homework7G3] cubic structur. (Issue #27)

I did not get this error.

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uarif commented 1 year ago

yes, that is resolved. than you