Practical question about the charge initialization in siesta. I have set the flag for writing the Mulliken at each scf step in a system with one H atom over a graphene sheet, non-spin polarized, and the mulliken analysis gives me a charge of 0.82 before mixing, before printing the initial energy decomposition. Now, shouldn't the initial charges on the atoms be atomic-like - and thus the Mulliken charge on the H atom be 1.0?
Cheers, Marcos -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto. Free translation: Gort, Google is your friend. Google is your friend. Google is your friend.
