[Wien] QTL,partial charge in sphere

[liumin]

Dear Peter Blaha and all:


  I want to calculate the charge of the orbital, after the spin polarized calculation, I can get the number of charge in scf.
  grep :QTL  case.scf , the result is:
  up:
                     s           p         d           f            Px        Py        Pz         Dz2      Dx2y2     Dxy        Dxz         Dyz

:QTL001: 0.9426 2.4814 0.0828 0.0103 0.8315 0.8269 0.8232 0.0150 0.0128 0.0262 0.0167 0.0130
:QTL002: 0.8027 1.4244 5.0090 0.0020 0.4554 0.4952 0.4740 1.0018 1.0018 1.0018 1.0018 1.0018
:QTL003: 0.9428 2.4810 0.0914 0.0110 0.8281 0.8296 0.8232 0.0198 0.0258 0.0155 0.0150 0.0150
:QTL004: 0.8010 1.3720 5.0110 0.0020 0.5172 0.4229 0.4315 1.0018 1.0018 1.0018 1.0018 1.0018
:QTL005: 0.1869 3.1765 4.8203 0.0110 1.0616 2.1154 0.0000 0.9390 1.9404 1.9404 0.0000 0.0000
:QTL006: 0.1737 3.1881 1.0042 0.0150 1.0648 2.1236 0.0000 0.0567 0.3494 0.5986 0.0000 0.0000
:QTL007: 0.8071 1.4120 5.0046 0.0000 0.4107 1.0023 0.0000 1.0030 1.9992 2.0012 0.0000 0.0000
:QTL008: 0.8153 1.3769 5.0092 0.0000 0.3492 1.0276 0.0000 1.0062 1.9992 2.0020 0.0000 0.0000
:QTL009: 0.8120 1.3983 5.0066 0.0000 0.3819 1.0173 0.0000 1.0057 1.9992 2.0012 0.0000 0.0000
:QTL010: 0.8137 1.3450 5.0056 0.0000 0.3388 1.0069 0.0000 1.0052 1.9992 2.0012 0.0000 0.0000




dn:


:QTL001: 0.9428 2.4826 0.0884 0.0110 0.8318 0.8276 0.8232 0.0194 0.0130 0.0262 0.0168 0.0130
:QTL002: 0.8033 1.5015 5.0090 0.0020 0.4901 0.5109 0.4996 1.0018 1.0018 1.0018 1.0018 1.0018
:QTL003: 0.9428 2.4826 0.0914 0.0127 0.8296 0.8296 0.8232 0.0194 0.0260 0.0162 0.0150 0.0150
:QTL004: 0.8085 1.5484 5.0112 0.0020 0.5382 0.5070 0.5030 1.0018 1.0018 1.0018 1.0018 1.0042
:QTL005: 0.1485 3.1502 1.2201 0.0130 1.0518 2.0984 0.0000 0.9212 0.1461 0.1534 0.0000 0.0000
:QTL006: 0.2059 3.2092 4.8870 0.0150 1.0714 2.1373 0.0000 0.9690 1.9514 1.9664 0.0000 0.0000
:QTL007: 0.8077 1.4277 5.0046 0.0000 0.4116 1.0158 0.0000 1.0030 2.0008 2.0012 0.0000 0.0000
:QTL008: 0.8157 1.3876 5.0110 0.0000 0.3513 1.0363 0.0000 1.0062 1.9992 2.0022 0.0000 0.0000
:QTL009: 0.8128 1.3819 5.0066 0.0000 0.3587 1.0228 0.0000 1.0062 1.9992 2.0012 0.0000 0.0000
:QTL010: 0.8128 1.4112 5.0056 0.0000 0.3869 1.0237 0.0000 1.0042 1.9992 2.0012 0.0000 0.0000


we think that the px,py,pz.... orbital each has one electron in up channel or dn channel according Pauli theory. However, the atom 5, 6 are both Fe atoms, so I want to know why the py,pz,dx2y2 and dxy (in red) orbital both have nearly two electrons in up channel(atome 5) or dn channel,(atom 6) it does not obey Pauli theory, What does these result tell us the information about the charge of orbital? thank you very much!




best wishes
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