<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Hi,</span></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span>For the band structure with spin-orbit and <span class="yshortcuts" id="lw_1359772156_0">orb</span>, I always use this trick.</span></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><br><span></span></div><div> x lapw1 -band -c -up -orb -p</div><div> x lapw1 -band -c -dn -orb -p</div><div> x lapwso -band -c -up -orb -p</div> x lapw2 -band -qtl -c -up -so -p<br><br>In essence, your missing -band in x lapwso -c -up -orb -p.<br><br>Best of luck.<div> </div><div><font style="BACKGROUND-COLOR:#00ff80;"><span
style="COLOR:black;FONT-SIZE:18pt;FONT-WEIGHT:bold;">Regards</span><b><b><i><font face="Wingdings" size="6" color="black"><span class="yui_3_2_0_2_134546297710597" style="FONT-STYLE:italic;FONT-FAMILY:Wingdings;COLOR:black;FONT-SIZE:24pt;" lang="EN-GB"></span></font></i></b></b></font></div><div><font style="BACKGROUND-COLOR:rgb(128,255,192);" face="times new roman, new york, times, serif" size="4" color="#2d2d2d"><b>Chinedu Ekuma Ekuma</b></font> <br></div><font face="times new roman, new york, times, serif" size="4" color="#0000bf"><i></i></font><div><font face="times new roman, new york, times, serif" size="4" color="#0000bf"><i><br></i></font> </div><div style="COLOR:rgb(255,0,0);"><font face="times new roman, new york, times, serif" size="3"><i>...The
Ways of God are Mysterious</i></font></div><div><font face="times new roman, new york, times, serif" size="3" color="#0000bf"><i> As Always</i></font></div><div><font face="times new roman, new york, times, serif" size="4" color="#0000bf"><i><font size="3"><span style="BACKGROUND-COLOR:rgb(96,191,0);COLOR:rgb(3,61,61);">I wish you God's PANACEA</span></font><br></i></font></div><div><font face="times new roman, new york, times, serif" size="4" color="#0000bf"><i><br></i></font></div><div><font face="times new roman, new york, times, serif" size="4" color="#0000bf"><i> </i></font><font face="times new roman, new york, times, serif" size="4"
color="#0000bf"><i> </i></font></div><div><font size="4" color="#ff0000"></font> </div><div><font size="4" color="#ff0000"></font> </div><div><font size="4"><font color="#00007f"> </font></font></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Madhav Ghimire <ghimire.mpg@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> wien <Wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Friday, February 1, 2013 9:11 PM<br> <b><span style="font-weight:
bold;">Subject:</span></b> [Wien] problems in band structure<br> </font> </div> <br>
<div id="yiv458556307">Dear Prof. Blaha and wien users,<div><br></div><div>I performed a supercell calculations generating 60 atoms in a unit cell. For the same, k points were chosen between 1-20 for which scf converged successfully and DOS perfectly plotted.</div>
<div>But, For the band structure calculations, the calculation work fine upto:</div><div><div> x lapw1 -band -c -up -orb -p</div><div> x lapw1 -band -c -dn -orb -p</div><div> x lapwso -c -up -orb -p</div><div> x lapw2 -band -qtl -c -up -so -p</div>
</div><div><br></div><div>whose partial results are shown below:</div><div><div>starting parallel lapw1 at Fri Feb 1 17:52:56 JST 2013</div><div>-> starting parallel LAPW1 jobs at Fri Feb 1 17:52:56 JST 2013</div><div>
running LAPW1 in parallel mode (using .machines)</div><div>9 number_of_parallel_jobs</div><div>[1] 17533</div><div>[2] 17594</div><div>[3] 17655</div><div>[4] 17716</div><div>[5] 17806</div><div>[6] 17867</div><div>[7] 17887</div>
<div>[8] 17907</div><div>[9] 17927</div><div>............................</div><div>........................</div><div>........................</div><div> Summary of lapw1para:</div></div><div><div> r5i0n5 k=27 user=20805.7 wallclock=1821.06</div>
<div> r5i0n6 k=24 user=18312.5 wallclock=3443.7</div><div>1.604u 2.336s 1:17:31.50 0.0% 0+0k 0+0io 29pf+0w</div><div>starting parallel lapw1 at Fri Feb 1 19:10:28 JST 2013</div><div>-> starting parallel LAPW1 jobs at Fri Feb 1 19:10:28 JST 2013</div>
<div>running LAPW1 in parallel mode (using .machines.help)</div><div>9 number_of_parallel_jobs</div><div>...............</div><div>.................</div><div>................</div><div> Summary of lapw1para:</div></div>
<div><div> r5i0n5 k=28 user=21574.8 wallclock=2715.79</div><div> r5i0n6 k=23 user=17602.3 wallclock=2586.25</div><div>0.876u 1.020s 1:17:29.95 0.0% 0+0k 0+0io 0pf+0w</div><div>running LAPWSO in parallel mode</div>
<div>................</div><div>.............</div><div>...............</div><div> Summary of lapwsopara:</div></div><div><div> r5i0n5 user=7580.01 wallclock=7635.62</div><div> r5i0n6 user=6435.62 wallclock=6485.15</div>
<div>1.320u 2.768s 28:09.35 0.2% 0+0k 0+0io 0pf+0w</div><div>running LAPW2 in parallel mode</div><div>calculating QTL's from parallel vectors</div><div>5132.928u 483.678s 1:33:47.58 99.8% 0+0k 0+0io 8pf+0w</div>
</div><div><br></div><div>But for [x spaghetti -up -so -p], I constantly got an error as:</div><div><div><br></div><div> number of k-points read in case.vector= 51</div><div>0.064u 0.060s 0:00.13 92.3% 0+0k 0+0io 8pf+0w</div>
<div>error: command /home/ghimire123/WIEN2k_11/spaghetti upspaghetti.def failed</div></div><div><br></div><div>I have redone a number of times to plot the band structure but stuck at the same point.</div><div>Should I also mention that this type of error never occured before. </div>
<div><br></div><div>Your suggestions will be very helpful to solve this problem.</div><div>Thanks in advance</div><div>Madhav Ghimire</div><div><br></div>
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