Dear Siesta users, hi, I have used the SaveRho command in *.fdf file. The siesta has instructed the *.RHO (charge density) for me. I could read the *.RHO. I have 110 carbon atoms in the unitcell. the unitcell size is 20x20x20 angstrom**3. The mesh of the uintcell is 144x144x144. The total mulliken charge is 440.
I calculated the summation of charge density on whole the meshes (144x144x144) . The total charge density in *.RHO, is 24322.6468. I can not make a relation between 24322.6468 and the mulliken charge (440). I can not derive the mulliken charge from the total density charge. Maybe the problem comes from the unit of the charge density. I don't know, the charge density unit in siesta is charge/angstrom**3 or charge/bohr**3 or....????....... could you drive the mulliken charge from the total charge density? if you know about please tell me. Mohammad
