<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px"><div id="yiv9003521945"><div id="yui_3_16_0_1_1405320687954_29653"><div id="yui_3_16_0_1_1405320687954_29652" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405320687954_18222"><span id="yiv9003521945yui_3_16_0_1_1405320687954_20388">Dear Dr.Blaha,</span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405320687954_20387"><br clear="none"><span></span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405320687954_20386"><span></span></div> <div id="yui_3_16_0_1_1405320687954_29651" class="yiv9003521945qtdSeparateBR"><div id="yui_3_16_0_1_1405320687954_29661" dir="ltr">In 3nd volume of volume optimize calculation, wien2k get semicore error again.</div><div id="yui_3_16_0_1_1405320687954_36806" dir="ltr">In my calculations RKmax=9 , Kpoint=1000 and ex-co potential is PBE-08.<br></div><div id="yui_3_16_0_1_1405320687954_37258" dir="ltr">For use full diagonalization what do I do?<span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405320687954_37259" style="" class=""></span></span></div><div id="yui_3_16_0_1_1405320687954_29673" dir="ltr">I'm attaching my struct and in1 and scf1 files.</div><div id="yui_3_16_0_1_1405320687954_32641" dir="ltr"><br></div><pre id="yui_3_16_0_1_1405320687954_32640" class="" style="margin: 0em;">Best wishes,
Leyla</pre><div id="yui_3_16_0_1_1405320687954_34871"><br></div><div id="yui_3_16_0_1_1405320687954_34872">> This happens if:</div><div id="yui_3_16_0_1_1405320687954_34873">><br></div><div id="yui_3_16_0_1_1405320687954_34875">> a) your structure is wrong (unphysical distances, RMTs, ....) or<br style="" class="" clear="none"></div><div id="yui_3_16_0_1_1405320687954_34874">><br></div><div id="yui_3_16_0_1_1405320687954_34876">> b) you got strong oszillations (:DIS) during the scf-procedure and some </div>> ghostbands occured. This can also happen because the (automatic) <br style="" class="" clear="none">> determination of E-parameters (case.scf1) of the semicore states did not <br style="" class="" clear="none">> work out properly (or you used -in1new ??). Check if the E-parameters <br style="" class="" clear="none">> for the same "l" are too close together (less than 1 Ry).<br style="" class="" clear="none">><br style="" class="" clear="none">> c) You used iterative diagonalization ? Use full diag (or increase <br style="" class="" clear="none"><div id="yui_3_16_0_1_1405320687954_34870">> E-range, bands at the bottom of case.in1).</div><div dir="ltr" id="yui_3_16_0_1_1405320687954_34853"><br style="" class="" clear="none"></div><div style="" class="" dir="ltr" id="yui_3_16_0_1_1405320687954_34853"><br style="" class=""></div></div><div class="yiv9003521945yqt7964941878" id="yiv9003521945yqt84760"><div class="yiv9003521945yahoo_quoted" style="display: block;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Tuesday, October 14, 2014 9:44 AM, Mh Mi <ml_ph2010@yahoo.com> wrote:<br clear="none"> </font> </div> <br clear="none"><br clear="none"> <div class="yiv9003521945y_msg_container"><div id="yiv9003521945"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_98196">Dear Dr.Blaha,</div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_98197"><br clear="none"></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_98198">I'm working on alloy Ni2CoGa, and at FSM calculation get the semicore band ranges too large.</div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_98488">I see at scf2dn:<br clear="none"></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_97681"><span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_98778" style=""><br clear="none"></span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_99403"><span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_98778" style="">:GAP : -99999. Ry = -9999. eV ( metallic )<br class="yiv9003521945" style="" clear="none"> Bandranges (emin - emax) and occupancy:<br class="yiv9003521945" style="" clear="none">:WARN :BAN00001: 1 -8.256368 -3.954598 1.00000000<br class="yiv9003521945" style="" clear="none"></span><span class="yiv9003521945" id="yiv9003521945result_box" style="" lang="en"><span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99111" style="">Is</span> <span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99110" style="">it</span> <span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99109" style="">possible that</span> <span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99108" style="">because of</span> <span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99398" style="">energy</span> <span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99112" style="">separation between between core and valance states?</span></span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_99402"><span class="yiv9003521945" id="yiv9003521945result_box" style="" lang="en"><span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99112" style="">energy separate is -6Ry and states of 3s,3p Ga,3s Ni,Co are located inside core state:</span></span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_100592"><span class="yiv9003521945" id="yiv9003521945result_box" style="" lang="en"><span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99112" style="">Co <br clear="none"></span></span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_100903"><span class="yiv9003521945" id="yiv9003521945result_box" style="" lang="en"><span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99112" style="">:1S 001: 1S -556.126055317 Ry<br class="yiv9003521945" style="" clear="none">:2S 001: 2S -64.706317825 Ry<br class="yiv9003521945" style="" clear="none">:2PP001: 2P* -55.981947792 Ry<br class="yiv9003521945" style="" clear="none">:2P 001: 2P -54.894158458 Ry<br class="yiv9003521945" style="" clear="none">:3S 001: 3S -6.218610839 Ry</span></span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_100905"><span class="yiv9003521945" id="yiv9003521945result_box" style="" lang="en"><span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99112" style="">Ni</span></span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_100904"><span class="yiv9003521945" id="yiv9003521945result_box" style="" lang="en"><span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99112" style="">:1S 006: 1S -601.561637164 Ry<br class="yiv9003521945" style="" clear="none">:2S 006: 2S -70.739298352 Ry<br class="yiv9003521945" style="" clear="none">:2PP006: 2P* -61.559260016 Ry<br class="yiv9003521945" style="" clear="none">:2P 006: 2P -60.275675769 Ry<br class="yiv9003521945" style="" clear="none">:3S 006: 3S -6.803611087 Ry</span></span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_100923"><span class="yiv9003521945" id="yiv9003521945result_box" style="" lang="en"><span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99112" style="">Ga</span></span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_100910"><span class="yiv9003521945" id="yiv9003521945result_box" style="" lang="en"><span class="yiv9003521945" id="yiv9003521945yui_3_16_0_1_1405071510325_99112" style="">:1S 013: 1S -749.947351460 Ry<br class="yiv9003521945" style="" clear="none">:2S 013: 2S -91.584385060 Ry<br class="yiv9003521945" style="" clear="none">:2PP013: 2P* -80.973109585 Ry<br class="yiv9003521945" style="" clear="none">:2P 013: 2P -78.943262053 Ry<br class="yiv9003521945" style="" clear="none">:3S 013: 3S -9.773684806 Ry<br class="yiv9003521945" style="" clear="none">:3PP013: 3P* -6.346004644 Ry<br class="yiv9003521945" style="" clear="none">:3P 013: 3P -6.079230551 Ry</span></span></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_101231"><br clear="none"></div><div class="yiv9003521945" dir="ltr" id="yiv9003521945yui_3_16_0_1_1405071510325_97225" style="">Best Regards,</div>Leyla <div class="yiv9003521945qtdSeparateBR"><br clear="none"><br clear="none"></div><div class="yiv9003521945yqt7785815012" id="yiv9003521945yqt57720"><div class="yiv9003521945yahoo_quoted" style="display:block;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Wednesday, October 8, 2014 11:35 AM, Mh Mi <ml_ph2010@yahoo.com> wrote:<br clear="none"> </font> </div> <br clear="none"><br clear="none"> <div class="yiv9003521945y_msg_container"><div id="yiv9003521945"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div id="yiv9003521945yui_3_16_0_1_1404620458445_88499">Dear all</div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1404620458445_88498"><br clear="none"></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1404620458445_88559">I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga.</div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1404620458445_88526">When I calculate volume optimization ,get the semicore band ranges too large in 2nd volume.<br clear="none"></div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1404620458445_88534">I use muffin tin spheres Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy separation between core and valence=-6Ry.</div><div dir="ltr" id="yiv9003521945yui_3_16_0_1_1404620458445_88535">Please help me for this error.</div><div dir="ltr"><br clear="none"></div><div dir="ltr">Best Regards</div><div dir="ltr">Leyla<br clear="none"></div><div></div></div></div></div><br clear="none"><br clear="none"></div> </div> </div> </div></div> </div></div></div><br clear="none"><br clear="none"></div> </div> </div> </div></div> </div></div></div></div></body></html>