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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