Ewald for NaCl

[bikramjitkarmakar]

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

[NaveenKaliannan]

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