<div dir="ltr"><div><div><div><div><div><div><div><br clear="all"></div>Dear <i>Gavin Abo <br><br></i></div><i>As you suspected, yes I have RLO for two atoms in my case.inso file....here is my file..<br><br>WFFIL<br>4 0 0 llmax,ipr,kpot<br>-10 1.5 Emin, Emax<br> 0 0 1 h,k,l (direction of magnetization)<br> 2 number of atoms with RLO<br>1 -4.23 0.001 STOP atom-number, E-param for RLO<br>2 0.30 0.000 CONT atom-number, E-param for RLO<br>0 0 number of atoms without SO, atomnumbers<br><br></i></div><i>and one more thing about the fallowing statement (from the given link in the previous response )...<br></i><br><b>"In spin-orbit calculations with relativistic local orbitals (RLO's) the
EFG (and also the dipolar Hyperfinefields) are wrong. </b> Use RLO's only for
energies. Also optics does not work with RLO's."<br><br></div>query:<br></div>How one can use separately RLO's for energies but not for optics calculation.?<br></div>Plz suggest me weather I have to repeat the calculations from scratch separately for energies with RLO's and for optics with out RLO's ...?<br><br></div>Thanking you in advance..<br><div><div><div><div><div><br><div><div><div>-- <br><div dir="ltr"><div><div><span><i><span style="color:rgb(0,0,255)">With Warm Regards</span><br><br></i></span></div><span><i><span style="color:rgb(153,0,255)"><b>Elaprolu.Narsimha Rao,</b></span><br></i></span></div><br></div>
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