<html><body><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="yui_3_16_0_1_1405320687954_95444"><span id="yui_3_16_0_1_1405320687954_95448">Dear Dr.Blaha,</span></div><div id="yui_3_16_0_1_1405320687954_95449" dir="ltr"><br><span></span><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405320687954_95457" style="" class="">I am</span> <span id="yui_3_16_0_1_1405320687954_95458" style="" class="">extremely</span> <span id="yui_3_16_0_1_1405320687954_96049" style="" class="">grateful</span> <span id="yui_3_16_0_1_1405320687954_96050" style="" class="">for your help, just </span></span><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405320687954_96810" style="" class="">your</span> <span id="yui_3_16_0_1_1405320687954_96811" style="" class="">calculations</span> <span id="yui_3_16_0_1_1405320687954_96812" style="" class="">are done</span> <span id="yui_3_16_0_1_1405320687954_96813" style="" class="">to optimize the</span> <span id="yui_3_16_0_1_1405320687954_96814" style="" class="">volume?</span></span></div><div id="yui_3_16_0_1_1405320687954_98291" dir="ltr"><span style="" id="result_box" class="" lang="en"><span id="yui_3_16_0_1_1405320687954_99130" style="" class=""></span><span style="" class=""><br></span></span></div><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 Tuesday, October 14, 2014 5:33 PM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br> </font> </div> <br><br> <div class="y_msg_container">I used your struct file,<br clear="none"><br clear="none">init -b -rkmax 8<br clear="none">run<br clear="none">save rkm_8<br clear="none">edit case.in1c and increase rkmax to 9<br clear="none">run<br clear="none"><br clear="none">no problems.<br clear="none"><br clear="none">Maybe you start out first with a smaller rkmax and only in a second <br clear="none">round increase it to 9<br clear="none"><br clear="none"><div class="yqt7233778565" id="yqtfd56513"><br clear="none">On 10/14/2014 02:13 PM, Mh Mi wrote:<br clear="none">> Dear Dr.Blaha,<br clear="none">><br clear="none">> In 3nd volume of volume optimize calculation, wien2k get semicore error<br clear="none">> again.<br clear="none">> In my calculations RKmax=9 , Kpoint=1000 and ex-co potential is PBE-08.<br clear="none">> For use full diagonalization what do I do?<br clear="none">> I'm attaching my struct and in1 and scf1 files.<br clear="none">><br clear="none">> Best wishes,<br clear="none">> Leyla<br clear="none">><br clear="none">><br clear="none">> > This happens if:<br clear="none">> ><br clear="none">> > a) your structure is wrong (unphysical distances, RMTs, ....) or<br clear="none">> ><br clear="none">> > b) you got strong oszillations (:DIS) during the scf-procedure and some<br clear="none">> > ghostbands occured. This can also happen because the (automatic)<br clear="none">> > determination of E-parameters (case.scf1) of the semicore states did not<br clear="none">> > work out properly (or you used -in1new ??). Check if the E-parameters<br clear="none">> > for the same "l" are too close together (less than 1 Ry).<br clear="none">> ><br clear="none">> > c) You used iterative diagonalization ? Use full diag (or increase<br clear="none">> > E-range, bands at the bottom of case.in1).<br clear="none">><br clear="none">><br clear="none">> On Tuesday, October 14, 2014 9:44 AM, Mh Mi <<a shape="rect" ymailto="mailto:ml_ph2010@yahoo.com" href="mailto:ml_ph2010@yahoo.com">ml_ph2010@yahoo.com</a>> wrote:<br clear="none">><br clear="none">><br clear="none">> Dear Dr.Blaha,<br clear="none">><br clear="none">> I'm working on alloy Ni2CoGa, and at FSM calculation get the semicore<br clear="none">> band ranges too large.<br clear="none">> I see at scf2dn:<br clear="none">><br clear="none">> :GAP : -99999. Ry = -9999. eV ( metallic )<br clear="none">> Bandranges (emin - emax) and occupancy:<br clear="none">> :WARN :BAN00001: 1 -8.256368 -3.954598 1.00000000<br clear="none">> Is it possible that because of energy separation between between core<br clear="none">> and valance states?<br clear="none">> energy separate is -6Ry and states of 3s,3p Ga,3s Ni,Co are located<br clear="none">> inside core state:<br clear="none">> Co<br clear="none">> :1S 001: 1S -556.126055317 Ry<br clear="none">> :2S 001: 2S -64.706317825 Ry<br clear="none">> :2PP001: 2P* -55.981947792 Ry<br clear="none">> :2P 001: 2P -54.894158458 Ry<br clear="none">> :3S 001: 3S -6.218610839 Ry<br clear="none">> Ni<br clear="none">> :1S 006: 1S -601.561637164 Ry<br clear="none">> :2S 006: 2S -70.739298352 Ry<br clear="none">> :2PP006: 2P* -61.559260016 Ry<br clear="none">> :2P 006: 2P -60.275675769 Ry<br clear="none">> :3S 006: 3S -6.803611087 Ry<br clear="none">> Ga<br clear="none">> :1S 013: 1S -749.947351460 Ry<br clear="none">> :2S 013: 2S -91.584385060 Ry<br clear="none">> :2PP013: 2P* -80.973109585 Ry<br clear="none">> :2P 013: 2P -78.943262053 Ry<br clear="none">> :3S 013: 3S -9.773684806 Ry<br clear="none">> :3PP013: 3P* -6.346004644 Ry<br clear="none">> :3P 013: 3P -6.079230551 Ry<br clear="none">><br clear="none">> Best Regards,<br clear="none">> Leyla<br clear="none">><br clear="none">><br clear="none">> On Wednesday, October 8, 2014 11:35 AM, Mh Mi <<a shape="rect" ymailto="mailto:ml_ph2010@yahoo.com" href="mailto:ml_ph2010@yahoo.com">ml_ph2010@yahoo.com</a>> wrote:<br clear="none">><br clear="none">><br clear="none">> Dear all<br clear="none">><br clear="none">> I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga.<br clear="none">> When I calculate volume optimization ,get the semicore band ranges too<br clear="none">> large in 2nd volume.<br clear="none">> I use muffin tin spheres Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy<br clear="none">> separation between core and valence=-6Ry.<br clear="none">> Please help me for this error.<br clear="none">><br clear="none">> Best Regards<br clear="none">> Leyla</div><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">><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 shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a shape="rect" href="http://www.wien2k.at/" target="_blank">http://www.wien2k.at</a><br clear="none">WWW: <a shape="rect" href="http://www.imc.tuwien.ac.at/staff/tc_group_e.php" target="_blank">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 shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yqt7233778565" id="yqtfd58186"><br clear="none"></div><br><br></div> </div> </div> </div> </div></body></html>