Dear all,
I have performed Lowdin population analysis using QE. I would like to assign partial charges to each of the atoms in my system. My system is really small like a CH3F/CH3Br molecules. I assign the partial charges by subtracting the total charge from the Lowdin charge analsysis and I expect the summation of the partial charges to be zero. However, in all my cases I am getting the summation of partial charges to be a positive number. I did not assign any charge to the molecules and they are all neutral molecules.
I would really appreciate your help, in case you can point out where the problem might be.
Best,
G
First note that Lowdin reports the number of valence electrons, not a partial charge. Moreover, there is a spilling parameter indicates what percentage of the total density cannot be represented by these projections. To read more see: http://hjkgrp.mit.edu/content/population-analysis-and-pdos
Within plane-wave codes, the spilling parameter is a sort of the cutoff radius to do some projection on s, p, d types orbitals that's why you do not obtain a sum equal to zero.
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