Dr. Peter Blaha, Thanks for reply Bushra Sabir
On Monday, August 13, 2018, 8:51:35 AM GMT, BUSHRA SABIR <b_sabir...@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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