question about the CHG and CHGCAR file
Posted: Mon Aug 26, 2013 9:25 am
As I find in the manual, The CHG and CHGCAR file contains the lattice vectors, atomic coordinates, the total charge density multiplied by the volume on the grid.
My questions is that the charge density given by CHG or CHGCAR is the density of electron or the density of electron and nuclear?
In my case, I find the charge density on the grid is mostly positve but some are negative. Why?
Thanks
My questions is that the charge density given by CHG or CHGCAR is the density of electron or the density of electron and nuclear?
In my case, I find the charge density on the grid is mostly positve but some are negative. Why?
Thanks