Dear pwscf users, I have known that charge density difference (CDD) can be used to explain charge transfer and bonding characteristic in many references. But how to calculate it in pwscf code. I know pwscf can calculate charge density (CD) directly. For the interface including surface I and II, can we solve this problem as the following way: ================================== CDD(interface) = CD(interface) - CD(surface I) - CD(surface II) ================================== Certainly, the interface and suface I and II all maintain the same cell shape. Is it right?
Can someone give more details or hints on it? I would appreciate your great help. Thanks in advance. Best regards, Chaohao ============================================================ Dr.Ch.H.Hu Institute of Metal Research,Chinese Academy of Sciences--IMR Wenhua Road, 72 110016, Shenyang, Liaoning (China) Phone: +086-024-23971641 Email: chhu at imr.ac.cn
