Re: [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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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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