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NaveenKaliannan / EwaldSummation

Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems
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Ewald for NaCl #1

Open bikramjitkarmakar opened 6 years ago

bikramjitkarmakar commented 6 years ago

I modified the input file to suit for NaCl but the result is different. Do help

NaveenKaliannan commented 6 years ago

Hi,

Sorry for the late reply. I have calculated for NaCl using the below input file. The result will be 0.871923. Multiply it with 2, you will get (0.871923 * 2 =) 1.743846, which is the Madelung constant of NaCl. The program is not written in a way to normalize the result to Madelung constant.

In case if you have any problem or error, just let me know.

Kind Regards, Naveen Paderborn

Input file:

1 1 1 2.814 8 1 1 -1 5.64 5.64 5.64 0 0 0 1 0.5 0.5 0 1 0.5 0 0.5 1 0 0.5 0.5 1 0.5 0 0 -1 0 0.5 0 -1 0 0 0.5 -1 0.5 0.5 0.5 -1