Thanks very much!<div><br></div><div> Yeah, using the version before WIEN2K_17, lapw2 are sure not with -orb。 But in the win2k_17 version, we should using -orb in lapw2. You can confirm this when you look at into the case.dayfile file, such as below:</div><div><br></div><div> using WIEN2k_17.1 (Release 30/6/2017) in /pub/software/WIEN2k_17</div><div><br></div><div><br></div><div> start (Sat Dec 16 04:02:01 HKT 2017) with lapw0 (100/99 to go)</div><div><br></div><div> cycle 1 (Sat Dec 16 04:02:01 HKT 2017) (100/99 to go)</div><div><br></div><div>> lapw0 -p (04:02:01) starting parallel lapw0 at Sat Dec 16 04:02:01 HKT 2017</div><div>-------- .machine0 : 1 processors</div><div>running lapw0 remotely on node16</div><div>0.167u 0.159s 0:03.21 9.6% 0+0k 200+88io 0pf+0w</div><div>> orb -up -p (04:02:05) 0.009u 0.006s 0:00.12 0.0% 0+0k 128+64io 0pf+0w</div><div>> orb -dn -p (04:02:05) 0.006u 0.008s 0:00.13 0.0% 0+0k 64+64io 0pf+0w</div><div>> lapw1 -up -p -orb (04:02:06) starting parallel lapw1 at Sat Dec 16 04:02:07 HKT 2017</div><div>-> starting parallel LAPW1 jobs at Sat Dec 16 04:02:07 HKT 2017</div><div>running LAPW1 in parallel mode (using .machines)</div><div>6 number_of_parallel_jobs</div><div> node16(48) 1.777u 0.082s 2.09 88.57% 0+0k 0+0io 0pf+0w</div><div> node16(48) 1.710u 0.063s 2.03 87.34% 0+0k 0+0io 0pf+0w</div><div> node16(48) 1.658u 0.072s 2.04 84.76% 0+0k 0+0io 0pf+0w</div><div> node16(48) 1.701u 0.066s 2.04 86.24% 0+0k 0+0io 0pf+0w</div><div> node16(47) 1.583u 0.070s 1.91 86.45% 0+0k 0+0io 0pf+0w</div><div> node16(47) 1.485u 0.053s 1.80 85.21% 0+0k 0+0io 0pf+0w</div><div> Summary of lapw1para:</div><div> node16 k=286 user=9.914 wallclock=1233.17</div><div>1.255u 2.194s 0:08.83 38.9% 0+0k 608+1680io 0pf+0w</div><div>copying vectorup on node16 to gga_u5.vectordn_1</div><div>copying vectorup on node16 to gga_u5.vectordn_2</div><div>copying vectorup on node16 to gga_u5.vectordn_3</div><div>copying vectorup on node16 to gga_u5.vectordn_4</div><div>copying vectorup on node16 to gga_u5.vectordn_5</div><div>copying vectorup on node16 to gga_u5.vectordn_6</div><div>> <font color="#ff0000"> lapw2 -up -p -orb </font> (04:02:20) running LAPW2 in parallel mode</div><div> node16 0.933u 0.058s 1.07 92.44% 0+0k 0+0io 0pf+0w</div><div> node16 1.020u 0.048s 1.20 88.93% 0+0k 0+0io 0pf+0w</div><div> node16 0.951u 0.048s 1.10 90.57% 0+0k 0+0io 0pf+0w</div><div> node16 0.980u 0.038s 1.11 91.22% 0+0k 0+0io 0pf+0w</div><div> node16 0.866u 0.032s 0.99 90.52% 0+0k 0+0io 0pf+0w</div><div> node16 0.722u 0.037s 0.82 91.89% 0+0k 0+0io 0pf+0w</div><div> Summary of lapw2para:</div><div> node16 user=5.472 wallclock=922.97</div><div>1.369u 1.713s 0:06.46 47.5% 0+0k 4808+8888io 0pf+0w</div><div>> lcore -up (04:02:27) 0.027u 0.005s 0:00.15 13.3% 0+0k 0+312io 0pf+0w</div><div>> lcore -dn (04:02:28) 0.026u 0.008s 0:00.16 12.5% 0+0k 352+312io 0pf+0w</div><div>> mixer -orb (04:02:29) 0.048u 0.027s 0:00.26 23.0% 0+0k 1192+1712io 0pf+0w</div><div>:ENERGY convergence: 1 0.0001 .0000709650000000</div><div>:CHARGE convergence: 0 0.0001 .001174</div><div><br></div><div> cycle 2 (Sat Dec 16 04:02:30 HKT 2017) (99/98 to go)</div><div><br></div><div>Best wishes！</div><div><br></div><div>Yours</div><div><br></div><div><blockquote name="replyContent" class="ReferenceQuote" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0">-----原始邮件-----<br>
<b>发件人:</b><span id="rc_from">"Dr. K. C. Bhamu" <kcbhamu85@gmail.com></span><br>
<b>发送时间:</b><span id="rc_senttime">2017-12-16 13:29:38 (星期六)</span><br>
<b>收件人:</b> "A Mailing list for WIEN2k users" <Wien@zeus.theochem.tuwien.ac.at><br>
<b>抄送:</b> <br>
<b>主题:</b> Re: [Wien] BAND-PLOT BUG<br><br><div dir="auto"><div>Check whether you can use - orb with lapw2 or not. I have doubt. </div><div dir="auto"><br></div><div dir="auto"><div style="font-family:sans-serif" dir="auto"><br></div></div><div dir="auto">Bhamu <br><div class="gmail_extra" dir="auto"><br><div class="gmail_quote">On Dec 16, 2017 1:54 AM, "徐远骥" <<a href="mailto:yuanjixu@iphy.ac.cn" target="_blank">yuanjixu@iphy.ac.cn</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all:<div><br></div><div> I am doing GGA+U calculations using the newest WIEN2K_17 version now. After I get the covered GGA+U results, I am using the following commands to plot the band:</div><div><br></div><div> x lapw0 -p</div><div> x orb -up -p</div><div> x orb -dn -p</div><div> x lapw1 -orb -band -up -p</div><div> x lapw1 -orb -band -dn -p</div><div><font color="#ff0000"> x lapw2 -orb -band -qtl -up -p</font></div><div><font color="#ff0000"> x lapw2 -orb -band -qtl -dn -p</font></div><div> x spaghetti -up -p</div><div> x spaghetti -dn -p</div><div><br></div><div> and I am get the right results!</div><div><br></div><div><br></div><div> Then, I using "clean -s" to clean the results and running the following commands:</div><div><br></div><div><div> x lapw0 -p</div><div> x orb -up -p</div><div> x orb -dn -p</div><div> x lapw1 -orb -band -up -p</div><div> x lapw1 -orb -band -dn -p</div><div><font color="#ff0000"> x lapw2 -band -qtl -up -p</font></div><div><font color="#ff0000"> x lapw2 -band -qtl -dn -p</font></div><div> x spaghetti -up -p</div><div> x spaghetti -dn -p</div></div><div><br></div><div> sure, I am get the wrong results.(This means the new version WIEN2K_17 is different with WIEN2K_14 when plotting gga+u bands).</div><div><br></div><div> Then I using "clean -s" to clean the results <font color="#ff0000">again</font> and running the following commands <font color="#ff0000">again in the same directory</font>:</div><div><br></div><div><div> x lapw0 -p</div><div> x orb -up -p</div><div> x orb -dn -p</div><div> x lapw1 -orb -band -up -p</div><div> x lapw1 -orb -band -dn -p</div><div><font color="#ff0000"> x lapw2 -orb -band -qtl -up -p</font></div><div><font color="#ff0000"> x lapw2 -orb -band -qtl -dn -p</font></div><div> x spaghetti -up -p</div><div> x spaghetti -dn -p</div></div><div><br></div><div>But the results is not change again and can't go back to the right results.</div><div><br></div><div>I don't know if this situation appears in your calculations ? If it appears in your calculations, you should be careful.</div><div><br></div><div>Best wishes!</div><div><br></div><div>Yours </div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><span>--<br>Xu yuanji(徐远骥)<br>T03,Institute of Physics<br>University of Chinese Academy of Sciences (UCAS)<br>Mobile: 0086-153 1372 6987<br>E-mail: <a href="mailto:yuanjixu@iphy.ac.cn" target="_blank">yuanjixu@iphy.ac.cn</a><br></span></div><br>______________________________<wbr>_________________<br>
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</blockquote><br><span>--<br>Xu yuanji(徐远骥)<br>T03,Institute of Physics<br>University of Chinese Academy of Sciences (UCAS)<br>Mobile: 0086-153 1372 6987<br>E-mail: <a href="mailto:yuanjixu@iphy.ac.cn" target="_blank">yuanjixu@iphy.ac.cn</a><br></span></div>