Box size for planar rectangle

[tirthbha]

I have chosen a planar rectangle as one of the 7 configurations, how would we expect to assign the values of a and b (a=length and b=width)? Are we allowed to choose randomly? Because there are no specific values for these terms in the paper?

[pratibha77118]

@tirthbha how do we assign for the last two configuration then for configuration with -6.7607 and -6.7470?

[sharmistharanit]

Yes I have same question.

[reshnashrestha]

Same question for other configurations

[tirthbha]

@reshnashrestha @pratibha77118 @sharmistharanit Guys, I got to know that choosing any appropriate values of a and b, randomly, will not affect the potential energy value. The difference is only that the optimization algorithm will requires more number of steps to minimize the system with the large box size.

[Mosaddeq107]

@reshnashrestha @pratibha77118 @sharmistharanit Guys, I got to know that choosing any appropriate values of a and b, randomly, will not affect the potential energy value. The difference is only that the optimization algorithm will requires more number of steps to minimize the system with the large box size.

Thanks, man. This is helpful.

[uarif]

Okay, so we can't use the values used in that code? @tirthbha

[tirthbha]

@uarif Yes but there is only for a, we can choose b randomly.

[uarif]

Should it be around 1? How can we choose randomly? I mean in which range it should be? @tirthbha

[uarif]

Also, did you take cubic structure? @tirthbha

[uarif]

Are all the indices in THAT cube placed at the same distance? I took all to be the same, means just a, and then tried to figure the pot. Energy out but it gives me, nan. It says it's divided by zero, I think I did not take those indices correct or should I add an infinitesimal distance to that origin index? @tirthbha

[tirthbha]

Should it be around 1? How can we choose randomly? I mean in which range it should be? @tirthbha

We have to assign values in nm. It is appropriate to use 0.1 to make sense with other parameters that are already set in the code.

[tirthbha]

Also, did you take cubic structure? @tirthbha

We did that part.

[uarif]

Should it be around 1? How can we choose randomly? I mean in which range it should be? @tirthbha

We have to assign values in nm. It is appropriate to use 0.1 to make sense with other parameters that are already set in the code.

you are right. yes this no. makes sense, thank you

[uarif]

Also, did you take cubic structure? @tirthbha

We did that part.

can you please answer my next question? thank you

[tirthbha]

Are all the indices in THAT cube placed at the same distance? I took all to be the same, means just a, and then tried to figure the pot. Energy out but it gives me, nan. It says it's divided by zero, I think I did not take those indices correct or should I add an infinitesimal distance to that origin index? @tirthbha

Can you please share your code?

[reshnashrestha]

@tirthbha have you figured out for the planar rectangle ?

[uarif]

Are all the indices in THAT cube placed at the same distance? I took all to be the same, means just a, and then tried to figure the pot. Energy out but it gives me, nan. It says it's divided by zero, I think I did not take those indices correct or should I add an infinitesimal distance to that origin index? @tirthbha

Can you please share your code?

That worked bro, I chose the indices differently. I guess its fine now. Thank you

[uarif]

closing the issue,