Dear Wien2k Users,<br><div class="gmail_quote">

<p class="MsoNormal"> </p>

<p class="MsoNormal">I am trying to perform the band structure calculation of
LiAuSe with and without spin orbital coupling. I have included spin orbital
coupling for Au and Se atoms in case.inso and case.inorb files. I got the
convergence. The total energy reduces after SO.</p>

<p class="MsoNormal">Without SO: Total Energy= -85935.836283 Ry</p>

<p class="MsoNormal">With SO: Total Energy=-85935.864070 Ry</p>

<p class="MsoNormal">The energy bands for LiAuSe with SO, does not change.</p>

<p class="MsoNormal"> </p>

<p class="MsoNormal">After convergence, I have followed the following steps:</p>

<p class="MsoNormal"> </p>

<p class="MsoNormal">X lapw1 –band –orb</p>

<p class="MsoNormal">X spaghetti –so</p>

<p class="MsoNormal"> </p>

<p class="MsoNormal">The energy bands are similar to without SO energy bands. I
am unable to reproduce the published results (PRL 106, 156402 (2011)).</p>

<p class="MsoNormal"> </p>

<p class="MsoNormal">I am also inclosing herewith the case.struct and case.scf
files. The structure of other input files are as follows:</p>

<p class="MsoNormal"> </p>

<p class="MsoNormal"><b><u>Case.in1</u></b></p>

<p class="MsoNormal"> WFFIL<span>       
</span>(WFPRI, SUPWF)</p>

<p><span>  </span>7.00<span>       </span>10<span>   
</span>4 (R-MT*K-MAX; MAX L IN WF, V-NMT</p>

<p><span>  </span>0.30<span>    </span>2<span> 
</span>0<span>      </span>(GLOBAL E-PARAMETER WITH n
OTHER CHOICES, global APW/LAPW)</p>

<p><span> </span>0<span>    </span>0.30<span>     
</span>0.000 CONT 1</p>

<p><span> </span>0<span>   </span>-3.49<span>     
</span>0.005 STOP 1</p>

<p><span>  </span>0.30<span>    </span>4<span> 
</span>0<span>      </span>(GLOBAL E-PARAMETER WITH n
OTHER CHOICES, global APW/LAPW)</p>

<p><span> </span>1<span>    </span>0.30<span>     
</span>0.000 CONT 1</p>

<p><span> </span>1<span>   </span>-3.77<span>     
</span>0.005 STOP 1</p>

<p><span> </span>2<span>    </span>0.30<span>     
</span>0.010 CONT 1</p>

<p><span> </span>0<span>    </span>0.30<span>     
</span>0.000 CONT 1</p>

<p><span>  </span>0.30<span>    </span>5<span> 
</span>0<span>      </span>(GLOBAL E-PARAMETER WITH n
OTHER CHOICES, global APW/LAPW)</p>

<p><span> </span>2<span>    </span>0.30<span>     
</span>0.000 CONT 1</p>

<p><span> </span>2<span>   </span>-3.57<span>     
</span>0.005 STOP 1</p>

<p><span> </span>0<span>   </span>-1.01<span>     
</span>0.010 CONT 1</p>

<p><span> </span>0<span>    </span>0.30<span>     
</span>0.000 CONT 1</p>

<p><span> </span>1<span>    </span>0.30<span>     
</span>0.000 CONT 1</p>

<p>K-VECTORS FROM UNIT:4<span>  
</span>-9.0<span>       </span>2.0<span>      </span>emin/emax window</p>

<p class="MsoNormal"> </p>

<p class="MsoNormal"><b><u>Case.inso</u></b></p>

<p class="MsoNormal"> </p>

<p>WFFIL</p>

<p><span> </span>4<span>  </span>1<span> 
</span>0<span>                     
</span>llmax,ipr,kpot </p>

<p><span> </span>-10.0000<span>  </span><span> </span>1.50000<span>           </span>emin,emax (output energy window)</p>

<p><span>   </span>0.<span>  </span>0.<span> 
</span>1.<span>             </span>direction of
magnetization (lattice vectors)</p>

<p><span> </span>2<span>                        </span>number of atoms for
which RLO is added</p>

<p><span> </span>2<span>  
</span>-3.77<span>      </span>0.005 STOP<span>  </span>tom number,e-lo,de (case.in1), repeat NX
times</p>

<p><span> </span>3<span>    </span>0.30<span>     
</span>0.000 CONT </p>

<p><span> </span>1 1<span>                     </span>number of atoms for which
SO is switch off; atoms</p>

<p class="MsoNormal"><b><u><span style="text-decoration:none"> </span></u></b></p>

<p class="MsoNormal"><b><u><span> </span>Case.inorb:</u></b></p>

<p class="MsoNormal"> </p>

<p><span lang="SV"><span>  </span>1<span> 
</span>2<span>  </span>1<span>                     </span>nmod, natorb, ipr</span></p>

<p><span lang="SV">PRATT<span>  </span>1.0<span>                    </span>BROYD/PRATT, mixing</span></p>

<p><span lang="SV"><span>  </span>2 1 1<span>                         </span><span>  </span>iatom nlorb, lorb</span></p>

<p><span lang="SV"><span>  </span>3 1 1<span>                         </span>iatom nlorb, lorb</span></p>

<p><span lang="SV"><span>  </span></span>1<span>                              </span>nsic 0..AFM,
1..SIC, 2..HFM</p>

<p><span>   </span>0.50 0.00<span>        </span>U J (Ry)<span>   </span>Note: we recommend to use U_eff = U-J and
J=0</p>

<p><span>   </span>0.5<span>  </span>0.00</p>

<p class="MsoNormal"> </p>

<p class="MsoNormal">Please suggest me the correct steps to reproduce the
published results.</p><div class="gmail_quote"><br></div>Thank you in advance,<br>-- <br><font color="#888888">Alpa Dashora<br>
</font></div><br><br clear="all"><br>