Re: [Wien] Born effective charge in GaN

Hello Shahrbano, I was able to compute the Effective charge of GaN using the structure files provided by Dr. Rubel. This is how it looks, Z=(1.76267778062-1.7075251678616241)/0.02 Z=2.7576306379187954 My computed effective charge seems to almost the same as computed by Dr. Rubel. I think you

[Wien] Born effective charge in GaN

Dear Shahrbano, I was able to obtain the effective charge of Z(Ga) = 2.76 Here is the approach: 1) Take the structure files enclosed (I assume they are not different from yours). 2) create directories 'lambda1' and 'lambda2'. In both cases I displace the Ga atom by +0.01 and -0.01 along