[Wien] Isplit value in qtlfile and struct file

[BUSHRA SABIR]

Dr. Peter Blaha,
Thanks for reply
Bushra Sabir

 

    On Monday, August 13, 2018, 8:51:35 AM GMT, BUSHRA SABIR <b_sabir437 at yahoo.com> wrote:  
 
 Prof. Peter Blaha and  wien2k users,
I am confuse with isplit value, i need guidence.
my structure file has value of isplit=8and 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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