[QE-users] Lowdin charges - how to interpret?

[Xavier Xavier]

I have relaxed a structure, and performed a SCF calculation followed by projwfc.x to generate Lowdin charges.

Below is the output from projwfc.x.

Atoms 1-6 are Ni, 7-24 is O, 25-48 is C, and 49-54 is H.

How do I go about converting the total charge on each atom to a partial atomic charge? I tried a few different methods and I end up with a signifcantly charged structure (ie. + 10 e-).

Lowdin Charges:

     Atom #   1: total charge =  17.6211, s =  2.4126, p =  6.8557, d =  8.3529,
     Atom #   2: total charge =  17.6212, s =  2.4126, p =  6.8556, d =  8.3529,
     Atom #   3: total charge =  17.6211, s =  2.4126, p =  6.8557, d =  8.3528,
     Atom #   4: total charge =  17.6210, s =  2.4126, p =  6.8557, d =  8.3528,
     Atom #   5: total charge =  17.6206, s =  2.4126, p =  6.8556, d =  8.3525,
     Atom #   6: total charge =  17.6214, s =  2.4126, p =  6.8558, d =  8.3530,
     Atom #   7: total charge =   6.3096, s =  1.6005, p =  4.7090, d =  0.0000,
     Atom #   8: total charge =   6.3095, s =  1.6005, p =  4.7090, d =  0.0000,
     Atom #   9: total charge =   6.3094, s =  1.6005, p =  4.7090, d =  0.0000,
     Atom #  10: total charge =   6.3094, s =  1.6005, p =  4.7089, d =  0.0000,
     Atom #  11: total charge =   6.3094, s =  1.6005, p =  4.7089, d =  0.0000,
     Atom #  12: total charge =   6.3094, s =  1.6005, p =  4.7089, d =  0.0000,
     Atom #  13: total charge =   6.2583, s =  1.5704, p =  4.6878, d =  0.0000,
     Atom #  14: total charge =   6.2584, s =  1.5705, p =  4.6879, d =  0.0000,
     Atom #  15: total charge =   6.2584, s =  1.5706, p =  4.6878, d =  0.0000,
     Atom #  16: total charge =   6.2583, s =  1.5705, p =  4.6878, d =  0.0000,
     Atom #  17: total charge =   6.2583, s =  1.5705, p =  4.6878, d =  0.0000,
     Atom #  18: total charge =   6.2583, s =  1.5705, p =  4.6878, d =  0.0000,
     Atom #  19: total charge =   6.3170, s =  1.6175, p =  4.6995, d =  0.0000,
     Atom #  20: total charge =   6.3170, s =  1.6174, p =  4.6996, d =  0.0000,
     Atom #  21: total charge =   6.3170, s =  1.6174, p =  4.6995, d =  0.0000,
     Atom #  22: total charge =   6.3170, s =  1.6175, p =  4.6995, d =  0.0000,
     Atom #  23: total charge =   6.3170, s =  1.6174, p =  4.6996, d =  0.0000,
     Atom #  24: total charge =   6.3170, s =  1.6174, p =  4.6996, d =  0.0000,
     Atom #  25: total charge =   3.7339, s =  0.8887, p =  2.8452, d =  0.0000,
     Atom #  26: total charge =   3.7338, s =  0.8886, p =  2.8452, d =  0.0000,
     Atom #  27: total charge =   3.7338, s =  0.8887, p =  2.8451, d =  0.0000,
     Atom #  28: total charge =   3.7338, s =  0.8887, p =  2.8451, d =  0.0000,
     Atom #  29: total charge =   3.7338, s =  0.8886, p =  2.8452, d =  0.0000,
     Atom #  30: total charge =   3.7338, s =  0.8886, p =  2.8452, d =  0.0000,
     Atom #  31: total charge =   4.0442, s =  0.9303, p =  3.1139, d =  0.0000,
     Atom #  32: total charge =   4.0442, s =  0.9304, p =  3.1138, d =  0.0000,
     Atom #  33: total charge =   4.0442, s =  0.9303, p =  3.1139, d =  0.0000,
     Atom #  34: total charge =   4.0442, s =  0.9304, p =  3.1138, d =  0.0000,
     Atom #  35: total charge =   4.0441, s =  0.9303, p =  3.1138, d =  0.0000,
     Atom #  36: total charge =   4.0442, s =  0.9303, p =  3.1138, d =  0.0000,
     Atom #  37: total charge =   3.4250, s =  0.8577, p =  2.5673, d =  0.0000,
     Atom #  38: total charge =   3.4249, s =  0.8576, p =  2.5673, d =  0.0000,
     Atom #  39: total charge =   3.4250, s =  0.8577, p =  2.5673, d =  0.0000,
     Atom #  40: total charge =   3.4250, s =  0.8577, p =  2.5673, d =  0.0000,
     Atom #  41: total charge =   3.4250, s =  0.8577, p =  2.5673, d =  0.0000,
     Atom #  42: total charge =   3.4250, s =  0.8577, p =  2.5673, d =  0.0000,
     Atom #  43: total charge =   4.1161, s =  0.9686, p =  3.1475, d =  0.0000,
     Atom #  44: total charge =   4.1160, s =  0.9686, p =  3.1475, d =  0.0000,
     Atom #  45: total charge =   4.1161, s =  0.9686, p =  3.1475, d =  0.0000,
     Atom #  46: total charge =   4.1160, s =  0.9685, p =  3.1475, d =  0.0000,
     Atom #  47: total charge =   4.1160, s =  0.9686, p =  3.1474, d =  0.0000,
     Atom #  48: total charge =   4.1160, s =  0.9686, p =  3.1474, d =  0.0000,
     Atom #  49: total charge =   0.7775, s =  0.7775, p =  0.0000, d =  0.0000,
     Atom #  50: total charge =   0.7775, s =  0.7775, p =  0.0000, d =  0.0000,
     Atom #  51: total charge =   0.7775, s =  0.7775, p =  0.0000, d =  0.0000,
     Atom #  52: total charge =   0.7775, s =  0.7775, p =  0.0000, d =  0.0000,
     Atom #  53: total charge =   0.7775, s =  0.7775, p =  0.0000, d =  0.0000,
     Atom #  54: total charge =   0.7775, s =  0.7775, p =  0.0000, d =  0.0000,



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