<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Dear all,</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"> </font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">I am new user of wien. I have to perform spin-orbit calculation of Ni<sub>2</sub>MnIn (Means a compound with 3 non-equivalent atoms). I want to add local orbitals for all the non-equivalent atoms. Please let me know- what possible changes, we have to make in
case.inso file to adjust 3 non-equivalent atoms. i.e. how to specify NX in this file.</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">The case.inso file is-</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"> </font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">WFFIL</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>4<span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes">
</span>llmax,ipr,kpot</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>-10.0000<span style="mso-spacerun: yes"> </span>1.50000<span style="mso-spacerun: yes"> </span>
emin,emax (output energy window)</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>0.<span style="mso-spacerun: yes"> </span>0.<span style="mso-spacerun: yes"> </span>1.<span style="mso-spacerun: yes">
</span>direction of magnetization (lattice vectors)</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>NX<span style="mso-spacerun: yes"> </span>number of atoms for which RLO is added
</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>NX1<span style="mso-spacerun: yes"> </span>-4.97<span style="mso-spacerun: yes"> </span>0.005<span style="mso-spacerun: yes">
</span>atom number,e-lo,de (case.in1), repeat NX times</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>0 0 0 0 0<span style="mso-spacerun: yes"> </span>number of atoms for which SO is switch off; atoms
</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"> </font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Thanking You-</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Manish Kumar</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">I.I.T. Roorkee</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">INDIA</font></p>