<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="yui_3_16_0_1_1405071510325_98196" dir="ltr">Dear Dr.Blaha,</div><div id="yui_3_16_0_1_1405071510325_98197" dir="ltr"><br></div><div id="yui_3_16_0_1_1405071510325_98198" dir="ltr">I'm working on alloy Ni2CoGa, and at FSM calculation get the semicore band ranges too large.</div><div id="yui_3_16_0_1_1405071510325_98488" dir="ltr">I see at scf2dn:<br></div><div dir="ltr" id="yui_3_16_0_1_1405071510325_97681"><span style="" class="" id="yui_3_16_0_1_1405071510325_98778"><br></span></div><div id="yui_3_16_0_1_1405071510325_99403" dir="ltr"><span style="" class="" id="yui_3_16_0_1_1405071510325_98778">:GAP : -99999. Ry = -9999. eV ( metallic )<br style="" class=""> Bandranges (emin - emax) and occupancy:<br style="" class="">:WARN :BAN00001: 1 -8.256368 -3.954598 1.00000000<br style="" class=""></span><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405071510325_99111" style="" class="">Is</span> <span id="yui_3_16_0_1_1405071510325_99110" style="" class="">it</span> <span id="yui_3_16_0_1_1405071510325_99109" style="" class="">possible that</span> <span id="yui_3_16_0_1_1405071510325_99108" style="" class="">because of</span> <span id="yui_3_16_0_1_1405071510325_99398" style="" class="">energy</span> <span id="yui_3_16_0_1_1405071510325_99112" style="" class="">separation between between core and valance states?</span></span></div><div id="yui_3_16_0_1_1405071510325_99402" dir="ltr"><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405071510325_99112" style="" class="">energy separate is -6Ry and states of 3s,3p Ga,3s Ni,Co are located inside core state:</span></span></div><div id="yui_3_16_0_1_1405071510325_100592" dir="ltr"><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405071510325_99112" style="" class="">Co <br></span></span></div><div id="yui_3_16_0_1_1405071510325_100903" dir="ltr"><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405071510325_99112" style="" class="">:1S 001: 1S -556.126055317 Ry<br style="" class="">:2S 001: 2S -64.706317825 Ry<br style="" class="">:2PP001: 2P* -55.981947792 Ry<br style="" class="">:2P 001: 2P -54.894158458 Ry<br style="" class="">:3S 001: 3S -6.218610839 Ry</span></span></div><div id="yui_3_16_0_1_1405071510325_100905" dir="ltr"><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405071510325_99112" style="" class="">Ni</span></span></div><div id="yui_3_16_0_1_1405071510325_100904" dir="ltr"><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405071510325_99112" style="" class="">:1S 006: 1S -601.561637164 Ry<br style="" class="">:2S 006: 2S -70.739298352 Ry<br style="" class="">:2PP006: 2P* -61.559260016 Ry<br style="" class="">:2P 006: 2P -60.275675769 Ry<br style="" class="">:3S 006: 3S -6.803611087 Ry</span></span></div><div id="yui_3_16_0_1_1405071510325_100923" dir="ltr"><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405071510325_99112" style="" class="">Ga</span></span></div><div id="yui_3_16_0_1_1405071510325_100910" dir="ltr"><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405071510325_99112" style="" class="">:1S 013: 1S -749.947351460 Ry<br style="" class="">:2S 013: 2S -91.584385060 Ry<br style="" class="">:2PP013: 2P* -80.973109585 Ry<br style="" class="">:2P 013: 2P -78.943262053 Ry<br style="" class="">:3S 013: 3S -9.773684806 Ry<br style="" class="">:3PP013: 3P* -6.346004644 Ry<br style="" class="">:3P 013: 3P -6.079230551 Ry</span></span></div><div id="yui_3_16_0_1_1405071510325_101231" dir="ltr"><br></div><div style="" class="" id="yui_3_16_0_1_1405071510325_97225" dir="ltr">Best Regards,</div>Leyla <div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <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> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv4685480805"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div id="yiv4685480805yui_3_16_0_1_1404620458445_88499">Dear all</div><div id="yiv4685480805yui_3_16_0_1_1404620458445_88498" dir="ltr"><br></div><div id="yiv4685480805yui_3_16_0_1_1404620458445_88559" dir="ltr">I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga.</div><div id="yiv4685480805yui_3_16_0_1_1404620458445_88526" dir="ltr">When I calculate volume optimization ,get the semicore band ranges too large in 2nd volume.<br></div><div id="yiv4685480805yui_3_16_0_1_1404620458445_88534" dir="ltr">I use muffin tin spheres Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy separation between core and valence=-6Ry.</div><div id="yiv4685480805yui_3_16_0_1_1404620458445_88535" dir="ltr">Please help me for this error.</div><div dir="ltr"><br></div><div dir="ltr">Best Regards</div><div dir="ltr">Leyla<br></div><div></div></div></div></div><br><br></div> </div> </div> </div> </div></body></html>