[Wien] Units in case.qtldn file

[Rocquefelte]

Dear Lukasz,

If I clearly understand this file, the units of qtl file is a 
percentage. Here an example is given (6 atoms).

 JATOM  1  MULT= 4  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3  
 JATOM  2  MULT= 4  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3  
 JATOM  3  MULT= 4  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3  
 JATOM  4  MULT= 4  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3  
 JATOM  5  MULT= 4  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3  
 JATOM  6  MULT= 8  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3  
 BAND:   1
  -8.47536  1 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
  -8.47536  2 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
  -8.47536  3 0.99645    0.00000 0.24911 0.00000 0.00001 0.24910 0.00000 
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
  -8.47536  4 0.00001    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
  -8.47536  5 0.00001    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
  -8.47536  6 0.00019    0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
  -8.47536  7 0.00335

If you sum up the values contained in column 3 (tot), you will obtain 
1.00001 (i.e. 100%).
You should also remark that the values related to l=0, l=1, ... are 
given for one atomic sphere.
Then if you multiply the 'l=1' value by the multiplicity of the site you 
will obtain the total value.

Here 0.24911*4 = 0.99644, which must by compared with the total value of 
atom 3 (0.99645).

So to conclude, this qtl file simply indicates that the major character 
of the first band is based on the p states of the atom 3 (99.645%) with 
a small contribution of the interstitial region (0.335%).

Hope that this answer will help you

With my Best Regards

Xavier






Lukasz Plucinski a écrit :
> Hello,
>
> I did spin-polarized Fe(100) slab calculation to get minority surface 
> states. I wrote a script to read case.qtldn and case.outputirdn to plot 
> only bands of the certain symmetry (because photoemission in my geometry 
> can only see even states). To see surface states nicely I plot only 
> these which have more than 0.2 total charge in case.qtldn file (atom and 
> k-resolved). Of course this "0.2" is an arbitrary number, but for my 
> particular case it produces nice and clear picture.
>
> My question is trivial, and most likely it has been answered many times 
> before:
>
> What are the units of this "0.2" number ? What are the units in the 
> case.qtldn file ?
>
> Lukasz
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