[Pw_forum] Lowdin Charge- sign

[David Grifith]

Dear QE Users

My calculated "Lowdin Charge" values are "positive" as shown below. I
thought that they must be the charge of the valence electron ! but the sign
is positive. Also, I don't know that a pseudopotential package like Quantum
Espresso considers the "core" charge to be calculated or not ?



    Atom #   1: total charge =   3.9571, s =  0.9145, p =  3.0426, d =
0.0000,
                 spin up      =   1.9786, s =  0.4573, p =  1.5213, d =
0.0000,
                 spin down    =   1.9786, s =  0.4573, p =  1.5213, d =
0.0000,
                 polarization =   0.0000, s =  0.0000, p =  0.0000, d =
0.0000,
     Atom #   2: total charge =   3.9569, s =  0.9154, p =  3.0415, d =
0.0000,
                 spin up      =   1.9785, s =  0.4577, p =  1.5208, d =
0.0000,
                 spin down    =   1.9785, s =  0.4577, p =  1.5208, d =
0.0000,
                 polarization =   0.0000, s =  0.0000, p =  0.0000, d =
0.0000,
     Atom #   3: total charge =   3.9554, s =  0.9153, p =  3.0402, d =
0.0000,
                 spin up      =   1.9777, s =  0.4576, p =  1.5201, d =
0.0000,
                 spin down    =   1.9777, s =  0.4576, p =  1.5201, d =
0.0000,
                 polarization =   0.0000, s =  0.0000, p =  0.0000, d =
0.0000,
     Atom #   4: total charge =   3.9573, s =  0.9164, p =  3.0408, d =
0.0000,
                 spin up      =   1.9786, s =  0.4582, p =  1.5204, d =
0.0000,
                 spin down    =   1.9786, s =  0.4582, p =  1.5204, d =
0.0000,
                 polarization =   0.0000, s =  0.0000, p =  0.0000, d =
0.0000,
     Atom #   5: total charge =   3.9607, s =  0.9155, p =  3.0452, d =
0.0000,
                 spin up      =   1.9804, s =  0.4578, p =  1.5226, d =
0.0000,
                 spin down    =   1.9804, s =  0.4578, p =  1.5226, d =
0.0000,
                 polarization =  -0.0000, s = -0.0000, p = -0.0000, d =
0.0000,
     Atom #   6: total charge =   3.9599, s =  0.9146, p =  3.0453, d =
0.0000,
                 spin up      =   1.9800, s =  0.4573, p =  1.5227, d =
0.0000,
                 spin down    =   1.9800, s =  0.4573, p =  1.5227, d =
0.0000,
                 polarization =  -0.0000, s = -0.0000, p = -0.0000, d =
0.0000,
     Atom #   7: total charge =   3.9600, s =  0.9148, p =  3.0452, d =
0.0000,
                 spin up      =   1.9800, s =  0.4574, p =  1.5226, d =
0.0000,
                 spin down    =   1.9800, s =  0.4574, p =  1.5226, d =
0.0000,
                 polarization =  -0.0000, s = -0.0000, p = -0.0000, d =
0.0000,

-- 
Sincerely Yours
David G.
JCU
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