Input parameter: Distance of ions

[Paras Patel]

Hello all!

I am new to calypso, and i need help in regards with the one of input parameter "Distance of ions". How does it works? If i have 5 ions how to write the value of the tag.

Thankyou

Paras

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[Pengyue gao]

"Distance of ions"  is  minimal distance between atoms of each chemical species. 5*5 matrix is need for 5 ions. More details can be found in the CALYPSO manual.

[Paras Patel]

Thank you, 

In case the composition is A2B3, I also have to provide either a 5*5 matrix or a 2*2 matrix, as mentioned in the manual, where we are supposed to consider only different ions

[Pengyue gao]

2*2 matrix

[Paras Patel]

Thank you for your time and consideration