<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">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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