Re: [Wien] Isplit value in qtlfile and struct file

Peter Blaha Mon, 13 Aug 2018 05:15:01 -0700

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= 2tot,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= 2tot,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= 2tot,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= 2tot,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= 2tot,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= 2tot,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= 2tot,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= 2tot,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
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Re: [Wien] Isplit value in qtlfile and struct file

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