<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yiv4388442610"><div id="yui_3_16_0_1_1412834252010_7825"><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;" id="yui_3_16_0_1_1412834252010_7824"><div dir="ltr" id="yiv4388442610yui_3_16_0_1_1412834252010_4835">Dear Dr. Blaha</div><div dir="ltr" id="yiv4388442610yui_3_16_0_1_1412834252010_4835"><br clear="none"></div><div dir="ltr" id="yiv4388442610yui_3_16_0_1_1412834252010_4835">You are right. I had loss the 'main problem'. Your guidance helped me very nice.</div><div dir="ltr" id="yiv4388442610yui_3_16_0_1_1412834252010_4835">Thank you very very much.</div><div dir="ltr" id="yiv4388442610yui_3_16_0_1_1412834252010_4835"><br></div><div dir="ltr" id="yiv4388442610yui_3_16_0_1_1412834252010_4835">The best for you.</div><div dir="ltr" id="yiv4388442610yui_3_16_0_1_1412834252010_4835">Hajar</div><br clear="none"> <div class="qtdSeparateBR"><br><br></div><div class="yiv4388442610yqt0611970136" id="yiv4388442610yqt47184"><div id="yiv4388442610yui_3_16_0_1_1412834252010_4734" style="font-family:times new roman, new york, times, serif;font-size:16px;"> <div id="yiv4388442610yui_3_16_0_1_1412834252010_4733" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div dir="ltr" id="yiv4388442610yui_3_16_0_1_1412834252010_4732"> <hr size="1" id="yui_3_16_0_1_1412834252010_7826"> <font id="yiv4388442610yui_3_16_0_1_1412834252010_4731" size="2" face="Arial"> <b><span style="font-weight:bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br clear="none"> <b><span style="font-weight:bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br clear="none"> <b><span style="font-weight:bold;">Sent:</span></b> Wednesday, October 8, 2014 8:26 AM<br clear="none"> <b id="yui_3_16_0_1_1412834252010_8090"><span style="font-weight:bold;" id="yui_3_16_0_1_1412834252010_8089">Subject:</span></b> Re: [Wien] Zn K-edge with QTL-B Error and Select error<br clear="none"> </font> </div> <div class="yiv4388442610y_msg_container" id="yiv4388442610yui_3_16_0_1_1412834252010_4847"><br clear="none">I ran the core-hole with your 3x3x3 supercell.<br clear="none"><br clear="none">You are right, the "default" input would fail. The reason is very <br clear="none">simple: it cannot find the 3d-energy parameters anymore, since the <br clear="none">E-top/E-bottom is searched starting with 0.3 Ry. However, due to the <br clear="none">hole, the 3d states of this Zn atom go down to up to -2.5 Ry and then <br clear="none">the search algorithm does not find it, because it hits first the upper <br clear="none">search limit.<br clear="none"><br clear="none">grep :E2_0001: *scf<br clear="none"><br clear="none">:E2_0001: E( 2)= -0.1249 E(BOTTOM)= -0.273 E(TOP)= 0.023 0 <br clear="none">1 217<br clear="none">:E2_0001: E( 2)= -0.2341 E(BOTTOM)= -0.371 E(TOP)= -0.097 0 <br clear="none">1 205<br clear="none">:E2_0001: E( 2)= -0.5104 E(BOTTOM)= -0.625 E(TOP)= -0.396 0 <br clear="none">1 173<br clear="none">:E2_0001: E( 2)= -2.6164 E(BOTTOM)= -2.647 E(TOP)= -2.586 0 <br clear="none">0 229<br clear="none">Here it would fail with the default input and find no E-top/bottom, sets <br clear="none">E-3d at "EF" and gets ghostbands (after a couple of iterations),<br clear="none"><br clear="none">-----------------------<br clear="none">The fix is quite easy: After initialization edit case.in1 and change for <br clear="none">the first atom the l=2 energy-line from 0.3 to:<br clear="none"><br clear="none">2 -1.30 0.005 CONT 1<br clear="none"><br clear="none">With this change it always finds the 3d-energy-parameters and converges <br clear="none">smoothly.<br clear="none"><br clear="none">PS: You always said: it stops with QTL-B error, but you NEVER showed the <br clear="none">end of the case.output2up/dn files. There it should tell you that <br clear="none">atom=1, l=2 is the problem.<br clear="none"><br clear="none">You just showed some modified in1 file, which was finally completely wrong.<div class="yiv4388442610qtdSeparateBR"><br clear="none"><br clear="none"></div><div class="yiv4388442610yqt6605298299" id="yiv4388442610yqtfd75277"><br clear="none"><br clear="none">-- <br clear="none"><br clear="none"> P.Blaha<br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">Email: <a rel="nofollow" shape="rect" class="yiv4388442610removed-link" href="">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a rel="nofollow" shape="rect" class="yiv4388442610removed-link" href="">http://www.wien2k.at</a><br clear="none">WWW: <a rel="nofollow" shape="rect" class="yiv4388442610removed-link" href="">http://www.imc.tuwien.ac.at/staff/tc_group_e.php</a><br clear="none">--------------------------------------------------------------------------<br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a rel="nofollow" shape="rect" class="yiv4388442610removed-link" href="">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a rel="nofollow" shape="rect" class="yiv4388442610removed-link" href="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" class="yiv4388442610removed-link" href="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div><br clear="none"><br clear="none"></div> </div> </div></div> </div></div></div></div></body></html>