<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div><span>Thanks Sir Peter Blaha for the reply... Ok i will try again</span></div><div class="yahoo_quoted" style="display: block;"> <br> <br> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> On Monday, March 24, 2014 10:34 AM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br> </font> </div> <div class="y_msg_container">2 possible sources of error:<br clear="none"><br clear="none">a) Your struct file is wrong. What are your RMT radii ? Are the <br clear="none">distances (case.outputnn) in agreement with experiment ??<br clear="none"><br
clear="none">b) your case.inst file is wrong since you started once with a wrong <br clear="none">structure. rm Ce2PdIn8.inst; then do the initialization again.<br clear="none"><div class="yqt8261783356" id="yqtfd18342"><br clear="none">On 03/24/2014 10:03 AM, kalsoom Khan wrote:<br clear="none">> Dear All<br clear="none">> Please help me, i am doing initialization but i get this error<br clear="none">><br clear="none">> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br clear="none">> 5: LSDA<br clear="none">> 11: WC-GGA (Wu-Cohen 2006)<br clear="none">> 19: PBEsol-GGA (Perdew etal. 2008)<br clear="none">> 13<br clear="none">> SELECT ENERGY to separate core and valence states:<br clear="none">>
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br clear="none">> ALTERNATIVELY: specify charge localization<br clear="none">> (between 0.97 and 1.0) to select core state<br clear="none">> -9.8<br clear="none">> LSTART ENDS<br clear="none">> 0.144u 0.020s 0:05.27 3.0% 0+0k 0+1064io 0pf+0w<br clear="none">> ERROR !!! nstop,iter,tets,test 362 1 9.999999974752427E-007<br clear="none">> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test<br clear="none">> 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1<br clear="none">> 9.999999974752427E-007<br clear="none">> You have to change your atomic configuration in Ce2PdIn8.inst<br clear="none">> -----> continue with kgen or edit the Ce2PdIn8.inst file and rerun<br clear="none">> lstart (c/e)<br clear="none">><br clear="none">><br clear="none">> So please help me.<br
clear="none">> with regards<br clear="none">> KKhan</div><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> WWW: <br clear="none"><a shape="rect" href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</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"
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