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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