<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div><br></div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div><div>Dr. Peter Blaha,</div><div><br></div><div>Thanks for reply</div><div><br></div><div>Bushra Sabir<br></div><div><br></div><div class="ydp835f6a7csignature"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"><img src="http://mail.yimg.com/us.yimg.com/i/mesg/tsmileys2/01.gif" data-inlineimagemanipulating="true" draggable="false" class=""></span></font><hr style="width:100%;min-height:2px;"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"></span></font></div></div>
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On Monday, August 13, 2018, 8:51:35 AM GMT, BUSHRA SABIR <b_sabir437@yahoo.com> wrote:
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<div><div id="yiv9740852446"><div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div><div>Prof. Peter Blaha and wien2k users,</div><div><br></div><div>I am confuse with isplit value, i need guidence.</div><div><br></div><div>my structure file has value of isplit=8</div><div>and when i prepared case.inq file(attached) with new x and z axis</div><div><br></div><div><span>-9.0 3.0 Emin Emax<br> 24 number of atoms<br> 1 -2 0 0 iatom,qsplit,symmetrize,locrot<br>4 0 1 2 3 nL, l-values<br> 2 -2 0 0 iatom,qsplit,symmetrize,locrot<br>4 0 1 2 3 nL, l-values<br> 3 -2 0 0 iatom,qsplit,symmetrize,locrot<br>4 0 1 2 3 nL, l-values<br> 4 -2 0 0 iatom,qsplit,symmetrize,locrot<br>4 0 1 2 3 nL, l-values<br> 5 -2 0 0 iatom,qsplit,symmetrize,locrot<br>4 0 1 2 3 nL, l-values<br> 6 -2 0 0 iatom,qsplit,symmetrize,locrot<br>4 0 1 2 3 nL, l-values<br> 7 2 1 2 iatom,qsplit,symmetrize,locrot<br>3 0 1 2 nL, l-values<br>-0.6795 -0.2185 0.1643<br>-.1921 0.517 -0.1568<br> 8 -2 0 0 iatom,qsplit,symmetrize,locrot<br>2 0 1 nL, l-values<br> 9 -2 0 0 iatom,qsplit,symmetrize,locrot<br>2 0 1 nL, l-values<br> 10 -2 0 0 iatom,qsplit,symmetrize,locrot<br>2 0 1 nL, l-values<br> 11 2 1 2 iatom,qsplit,symmetrize,locrot<br>3 0 1 2 nL, l-values<br>0.6715 0.4586 -0.1752<br>-0.220 -0.7217 -0.152<br> 12 2 1 2 iatom,qsplit,symmetrize,locrot<br>3 0 1 2 nL, l-values<br>-0.2203 -0.7218 -0.1529<br>-0.4813 0.1829 -0.1806<br> 13 -2 0 0 iatom,qsplit,symmetrize,locrot<br>2 0 1 nL, l-values<br> 14 -2 0 0 iatom,qsplit,symmetrize,locrot<br>2 0 1 nL, l-values<br> 15 -2 0 0 iatom,qsplit,symmetrize,locrot<br>2 0 1 nL, l-values<br> 16 -2 0 0 iatom,qsplit,symmetrize,locrot<br>2 0 1 nL, l-values<br> 17 -2 0 0 iatom,qsplit,symmetrize,locrot<br>2 0 1 nL, l-values<br><br></span><div>and in corresponding case.qtl file has isplit=2(file attached)</div><div><span><br></span></div><div><span><span>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, <br> 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, <br> 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, <br> 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, <br> 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, <br> 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, <br> JATOM 7 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, <br> JATOM 8 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz, <br> JATOM 9 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz, <br> JATOM 10 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz, <br> JATOM 11 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, <br></span></span><div><span><span> JATOM 12 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,</span></span></div><div><span><span><br></span></span></div><div><span><span>Is it correct or value of isplit in qtl file me as same as in struct file</span></span></div><div><span><span><br></span></span></div><div><span><span><br></span></span></div><div><span><span>Bushra Sabir</span></span></div><div><span><span><br></span></span></div></div></div><div><br></div><div class="yiv9740852446ydpe6eaeeb6signature"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"><img src="http://mail.yimg.com/us.yimg.com/i/mesg/tsmileys2/01.gif"></span></font><hr style="width:100%;min-height:2px;"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"></span></font></div></div></div></div></div></div></div>
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