[Wien] QTL,partial charge in sphere

[Peter Blaha]

You have to examine the scf file more closely.
These numbers do not necessary give (px,py,pz), but depending on the site-symmetry
some of these charges might be forced to be identical and thus are summed up.
The meaning of these numbers is always listed above the corresponding :QTL line
Examples are: tetragonal sym:   pz and (px+py)   or
               cubic symmetry:   eg (d-z2+dx2-2) and t2g (the other 3 d orbitals), ...


Am 13.12.2014 um 16:58 schrieb 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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