[Wien] About qtl outputs

[Peter Blaha]

The total charge of an atom includes the multiplicity.

The partial charges are for one atom only.

   (0.00021+0.00005)*2

Am 24.11.2020 um 03:41 schrieb Fan:
> Dear WIEN2k users,
>
> I was a little confused about the case.qtlup(dn) file.
>
> For example,
>
> LATTICE CONST.=  7.4017  7.4017 47.8516   FERMI ENERGY= 0.69495
>  1777 < NMAT < 1877   SPIN=2   NAT=  7      SO 0
>  JATOM  1  MULT= 2  ISPLIT=-2  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
>  JATOM  2  MULT= 2  ISPLIT=-2  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
>  JATOM  3  MULT= 2  ISPLIT=-2  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
>  JATOM  4  MULT= 1  ISPLIT=-2  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
>  JATOM  5  MULT= 2  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  JATOM  6  MULT= 4  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>  JATOM  7  MULT= 2  ISPLIT=-2  tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
>  BAND    1
>   -3.96872  1 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000
>   -3.96872  2 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000
>   -3.96872  3 0.00002    0.00000 0.00001 0.00000 0.00001 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000
>   -3.96872  4 0.99396    0.00000 0.99396 0.00000 0.99396 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000
>   -3.96872  5 0.00053    0.00000 0.00021 0.00000 0.00021 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005
>   -3.96872  6 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
>   -3.96872  7 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 
> 0.00000 0.00000 0.00000 0.00000 0.00000
>   -3.96872  8 0.00549
>
> If I understand it correctly, below the "BAND 1" from the left to 
> right, they are the energy, atom index, tot, s, p ....., respectively. 
> And index 8 should be the interstitial electrons.
>
> But, atom 5 is kind of strange because the tot does not equal the sum 
> of all orbitals. How to explain this?
>
> Thanks in advance.
>
> Fan
>
>
>
>
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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