The total charge of the model I established in MS is -3, but when I expand the model to 500 times through “supercell”, the total charge displayed in MS is -1499.9994. I have verified the charge distribution of the model before the supercell, the total charge is really -3. Does the charge change during the “supercell” process? Is this a software defect?
Charge assign.dat (935 Bytes)