[Wien] Isplit value in qtlfile and struct file

[Peter Blaha]

ISPLIT in the qtl file means "nothing" (is not used).

Important are the comments on the right side:

  tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz

And the number of columns in the qtl file should match this comments.

On 08/13/2018 10:51 AM, BUSHRA SABIR wrote:
> Prof. Peter Blaha and  wien2k users,
> 
> I am confuse with isplit value, i need guidence.
> 
> my structure file has value of isplit=8
> and when i prepared case.inq file(attached) with new x and z axis
> 
> -9.0   3.0           Emin  Emax
>    24                 number of atoms
>     1  -2  0  0       iatom,qsplit,symmetrize,locrot
> 4   0  1  2  3       nL, l-values
>     2  -2  0  0       iatom,qsplit,symmetrize,locrot
> 4   0  1  2  3       nL, l-values
>     3  -2  0  0       iatom,qsplit,symmetrize,locrot
> 4   0  1  2  3       nL, l-values
>     4  -2  0  0       iatom,qsplit,symmetrize,locrot
> 4   0  1  2  3       nL, l-values
>     5  -2  0  0       iatom,qsplit,symmetrize,locrot
> 4   0  1  2  3       nL, l-values
>     6  -2  0  0       iatom,qsplit,symmetrize,locrot
> 4   0  1  2  3       nL, l-values
>     7   2  1  2       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
> -0.6795  -0.2185 0.1643
> -.1921   0.517  -0.1568
>     8  -2  0  0       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>     9  -2  0  0       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>    10  -2  0  0       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>    11   2  1  2       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
> 0.6715 0.4586 -0.1752
> -0.220 -0.7217 -0.152
>    12   2  1  2       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
> -0.2203 -0.7218 -0.1529
> -0.4813 0.1829 -0.1806
>    13  -2  0  0       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>    14  -2  0  0       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>    15  -2  0  0       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>    16  -2  0  0       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
>    17  -2  0  0       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
> 
> and in corresponding case.qtl file has isplit=2(file attached)
> 
> JATOM  1  MULT= 1  ISPLIT= 2  
> tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), 
> fz(x2-y2), fxyz, fxz2, fyz2, fz3,
>   JATOM  2  MULT= 1  ISPLIT= 2  
> tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), 
> fz(x2-y2), fxyz, fxz2, fyz2, fz3,
>   JATOM  3  MULT= 1  ISPLIT= 2  
> tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), 
> fz(x2-y2), fxyz, fxz2, fyz2, fz3,
>   JATOM  4  MULT= 1  ISPLIT= 2  
> tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), 
> fz(x2-y2), fxyz, fxz2, fyz2, fz3,
>   JATOM  5  MULT= 1  ISPLIT= 2  
> tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), 
> fz(x2-y2), fxyz, fxz2, fyz2, fz3,
>   JATOM  6  MULT= 1  ISPLIT= 2  
> tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), 
> fz(x2-y2), fxyz, fxz2, fyz2, fz3,
>   JATOM  7  MULT= 1  ISPLIT= 2  
> tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,
>   JATOM  8  MULT= 1  ISPLIT= 2  tot,s,p,px,py,pz,
>   JATOM  9  MULT= 1  ISPLIT= 2  tot,s,p,px,py,pz,
>   JATOM 10  MULT= 1  ISPLIT= 2  tot,s,p,px,py,pz,
>   JATOM 11  MULT= 1  ISPLIT= 2  
> tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,
>   JATOM 12  MULT= 1  ISPLIT= 2  tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,
> 
> Is it correct or value of isplit in qtl file me as same as in struct file
> 
> 
> Bushra Sabir
> 
> 
> ------------------------------------------------------------------------
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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