From: Hamid (
Date: Sun Sep 29 2013 - 07:26:56 CDT

Dear All User I need to calculate IR Spectra for My system. my system including  water spc/e and graphite layer in top and bottom. I prepare charges.dat ; ================== #water+graphite walls C1     0.0000 C2     0.0000 OW   -0.8476 HW    0.4238 HW    0.4238 =================== but spectra is noisy why? I see in some comment that I need define "wannier centers" for charges.dat, what is "wannier centers"? how define it for my system. Thanks