Sigma

[sanaz.a...@gmail.com]

Another question:

You said for most bulk system the electrostatic correction is not very sensitive to sigma.

But in my structure (GaAs) , There's a difference. according to the following table:

while in g_fit.py script, I have the following error:

Best regards,

Sanaz

[Mit Naik]

Hi Sanaz,

The correction isn't too different for the two values of Sigma -- it's within 50 meV. 

Nevertheless, is it possible for you to send me the rho file you're trying to run g_fit with? I can then debug for your case.

Best,

Mit

[sanaz.a...@gmail.com]

This is my wfn file. But that error I mentioned was for the package example.