<div>Dear Wien users,</div>
<div>Just after installing the new Wien2k software, I tried to run a simple structure. The structure file ans the inst file was the following:</div>
<div>
<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">bct Sn</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">B<span style="mso-spacerun: yes"> </span>LATTICE,NONEQUIV. ATOMS: 1</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">MODE OF CALC=RELA</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>6.944565<span style="mso-spacerun: yes"> </span>6.944565<span style="mso-spacerun: yes"> </span>6.944565 90.000000 90.000000 90.000000</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Atom= -1: X=0.00000000 Y=0.00000000 Z=0.00000000</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>MULT= 1<span style="mso-spacerun: yes"> </span>ISPLIT= 8</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Sn<span style="mso-spacerun: yes"> </span>NPT=<span style="mso-spacerun: yes"> </span>781<span style="mso-spacerun: yes"> </span>R0=0.00001000 RMT=<span style="mso-spacerun: yes"> </span>2.0000<span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span>Z: 50.0</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>1.0000000 0.0000000 0.0000000</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>0.0000000 1.0000000 0.0000000</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>0.0000000 0.0000000 1.0000000</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman"><span style="mso-spacerun: yes"> </span>0 SYMMETRY OPERATIONS:</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"></font> </p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Sn</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Kr 5 5</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">4, 2,2.0<span style="mso-spacerun: yes"> </span>N</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">4, 2,2.0<span style="mso-spacerun: yes"> </span>N</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">4,-3,3.0<span style="mso-spacerun: yes"> </span>N</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">4,-3,3.0<span style="mso-spacerun: yes"> </span>N</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">5,-1,1.0 <span style="mso-spacerun: yes"> </span>N</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">5,-1,1.0<span style="mso-spacerun: yes"> </span>N</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">5, 1,1.0<span style="mso-spacerun: yes"> </span>N</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">5, 1,0.0<span style="mso-spacerun: yes"> </span>N</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">5,-2,1.0<span style="mso-spacerun: yes"> </span>N</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">5,-2,0.0<span style="mso-spacerun: yes"> </span>N</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">****<span style="mso-spacerun: yes"> </span>End of Input</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">****<span style="mso-spacerun: yes"> </span>End of Input</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">And then I gave the command :init_lapw and the output was </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">init_lapw</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">next is setrmt</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Automatic determination of RMTs. Please specify the desired RMT reduction</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">compared to almost touching spheres.</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Typically, for a single calculation just hit enter, for force minimization</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">use 1-5; for volume effects you may need even larger reductions.</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">Enter reduction in %</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">setrmt_lapw: Command not found.</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">a</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">cp: test1.struct_setrmt: No such file or directory</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"><font face="Times New Roman">><span style="mso-spacerun: yes"> </span>nn<span style="mso-spacerun: yes"> </span>(11:27:04) Unmatched `.</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"> The program stopped here. Can anyone tell me where is the problem?</font></p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt">Debojyoti Mukherjee </p>
<p class="MsoNormal" style="MARGIN: 0in 0in 0pt"> </p></div>