alan chen wrote: > I want to know how the charge density is normalized in PWSCF.
it is not "normalized": it has the value it should have. Just notice that it does NOT include the charge -e: the "true" charge density is -e*rho > For example, I have calculated bulk STO. The integral of charge > density over the unit cell is 0.162. I normalize it to the total number > of electron which is 40. the (correct) integral of the charge density over the unit cell is 40. In real space, the integral is (sum over grid points)*(volume element). The volume element is the volume of the cell (omega) divided by the number of grid points (nr1*nr2*nr3). In G-space, the integral is simply omega*rho(G=0). P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
