<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>Dear SIr </span><span style="font-family: monospace; font-size: 12.727272033691406px;">Stefaan</span></div><div style="color: rgb(0, 0, 0); font-size: 12.727272033691406px; font-family: monospace; background-color: transparent; font-style: normal;"><span style="font-family: monospace; font-size: 12.727272033691406px;">I make the new directory and only transferred the struct.file but getting the same problem.</span></div><div style="color: rgb(0, 0, 0); font-size: 12.727272033691406px; font-family: monospace; background-color: transparent; font-style: normal;"><span style="font-family: monospace; font-size: 12.727272033691406px;">with best regards</span></div><div style="color: rgb(0, 0, 0); font-size: 12.727272033691406px; font-family: monospace; background-color: transparent;
font-style: normal;">KKHAN</div><div class="yahoo_quoted" style="display: block;"> <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 Saturday, April 5, 2014 9:07 PM, Stefaan Cottenier <Stefaan.Cottenier@UGent.be> wrote:<br> </font> </div> <div class="y_msg_container"><br clear="none">It is very likely that your case.inst file is not consistent with your <br clear="none">case.struct. You might have been trying various things in this folder, <br clear="none">and eventually started init_lapw with an inappropriate case.inst <br clear="none">present? Delete case.inst, start init_lapw again, and the problem will <br clear="none">probably have disappeared.<br clear="none"><br clear="none">Stefaan<br
clear="none"><br clear="none"><br clear="none"><div class="yqt5835699586" id="yqtfd19339"><br clear="none">On 5/04/2014 21:00, kalsoom Khan wrote:<br clear="none">> Dear All<br clear="none">> I am doing SCF but i get ths problem in initialization<br clear="none">><br clear="none">> > lstart (20:57:50) SELECT XCPOT:<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">> 0.140u 0.016s 0:06.17 2.4% 0+0k 0+1056io 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">> Please help me in solving the problem<br clear="none">> with best regards<br clear="none">>
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