<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_1423071108950_33963"><span></span></div> <div class="qtdSeparateBR"><br><br></div><div id="yui_3_16_0_1_1423071108950_33981" style="display: block;" class="yahoo_quoted"><br><div id="yui_3_16_0_1_1423071108950_33980" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 14px;"><div id="yui_3_16_0_1_1423071108950_33979" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;">Correction: attached file contains 2.5 layers of STO instead of 2 layers and 1.5 layers of LAO<br> <div id="yui_3_16_0_1_1423071108950_33978" class="y_msg_container"><div id="yiv5712414276"><div id="yui_3_16_0_1_1423071108950_33977"><div id="yui_3_16_0_1_1423071108950_33976" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div id="yiv5712414276yui_3_16_0_1_1423071108950_9501"><br class="yiv5712414276" style="" clear="none"> </div><div class="yiv5712414276" id="yiv5712414276" style=""><div class="yiv5712414276" id="yiv5712414276yui_3_16_0_1_1423071108950_5556" style=""><div class="yiv5712414276" id="yiv5712414276yui_3_16_0_1_1423071108950_5555" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1423071108950_3728" style="">Dear Prof. Blaha,</div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1423071108950_3782" style="">I
copied my struct file to a new directory and I got the same
error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I have saved the struct file and I have also<br class="yiv5712414276" style="" clear="none"></div><h3 class="yiv5712414276" id="yiv5712414276yui_3_16_0_1_1423071108950_3807" style=""><a rel="nofollow" shape="rect" class="yiv5712414276" id="yiv5712414276yui_3_16_0_1_1423071108950_3820" style="" target="_blank" onclick="return theMainWindow.showLinkWarning(this)" href="http://astroem.phys.uniroma1.it:7890/util/structrmt.pl?SID=521174">set automatically RMT and continue editing</a></h3><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1423071108950_3808" style=""><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1423071108950_5967" style="">The initialization was Ok.Thank you very much for your help in advance</div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1423071108950_5966" style="">With best regards</div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1423071108950_5968" style="">Mohammed<br class="yiv5712414276" style="" clear="none"></div></div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1423071108950_3782" style=""> </div></div></div></div> <div id="yui_3_16_0_1_1423071108950_34011" class="yiv5712414276qtdSeparateBR"><br clear="none"><br clear="none"></div><div class="yiv5712414276yqt3323064273" id="yiv5712414276yqt93163"><div id="yui_3_16_0_1_1423071108950_34003" class="yiv5712414276yahoo_quoted" style="display:block;"> <div id="yui_3_16_0_1_1423071108950_34002" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"> <div id="yui_3_16_0_1_1423071108950_34001" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div id="yui_3_16_0_1_1423071108950_34007" dir="ltr"> <font id="yui_3_16_0_1_1423071108950_34009" face="Arial" size="2"> On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar <mabujafar@yahoo.com> wrote:<br clear="none"> </font> </div> <br clear="none"><br clear="none"> <div id="yui_3_16_0_1_1423071108950_34000" class="yiv5712414276y_msg_container"><div id="yiv5712414276"><div id="yui_3_16_0_1_1423071108950_33999"><div id="yui_3_16_0_1_1423071108950_33998" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3024">Dear WIEN2k users,</div><div dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3071">Hi,</div><div dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3072">I am trying to do interface calculations.I have built my interface without any problem.The initialization was done successfuly.When I start running the scf I got the following:</div><pre class="yiv5712414276" id="yiv5712414276yui_3_16_0_1_1422979875453_3108" style=""><font id="yiv5712414276yui_3_16_0_1_1422979875453_3516" color="#9c005c"> LAPW0 END
SELECT - Error
> stop error</font><br clear="none">--------------------------------------------------------------------------------------<br clear="none"></pre><pre class="yiv5712414276" id="yiv5712414276yui_3_16_0_1_1422979875453_3128" style=""><font id="yiv5712414276yui_3_16_0_1_1422979875453_3352" color="#5b8828"> start (Tue Feb 3 17:10:02 CET 2015) with lapw0 (40/99 to go)
cycle 1 (Tue Feb 3 17:10:02 CET 2015) (40/99 to go)
> lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 3pf+0w
> lapw1 -c (17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k 3224+2504io 1pf+0w
> stop error
</font></pre><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3094" style="">-------------------------------------------------------------------------------------------------------------------------------------------</div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3494" style="">I have checked out the lapw1.error , I found the following:<br clear="none"></div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3145" style=""><font id="yiv5712414276yui_3_16_0_1_1422979875453_3427" color="#70aced"><span id="yiv5712414276yui_3_16_0_1_1422979875453_3365" style="background-color:rgb(101, 33, 145);"><font id="yiv5712414276yui_3_16_0_1_1422979875453_3333"><br clear="none"></font></span></font></div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3166" style=""><span id="yiv5712414276yui_3_16_0_1_1422979875453_3348" style="background-color:rgb(101, 33, 145);"><font id="yiv5712414276yui_3_16_0_1_1422979875453_3332" color="#fdf869"> 'SELECT' - no energy limits found for atom 7 L= 0 <br class="yiv5712414276" style="" clear="none"> 'SELECT' - E-bottom -8.58284 E-top -200.00000 </font> </span> <br class="yiv5712414276" style="" clear="none">===================================================================================</div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3476" style="">How can I solve this error? Your help is so appreciated.</div><div id="yui_3_16_0_1_1423071108950_34180" class="yiv5712414276" dir="ltr" style="">With best regards</div><div id="yui_3_16_0_1_1423071108950_35245" class="yiv5712414276" dir="ltr" style="">Mohammed<br clear="none"></div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3366" style=""><br clear="none"></div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3364" style=""><br class="yiv5712414276" style="" clear="none"></div><div class="yiv5712414276" dir="ltr" id="yiv5712414276yui_3_16_0_1_1422979875453_3166" style=""><br class="yiv5712414276" style="" clear="none"></div></div></div></div><br clear="none"><br clear="none"></div> </div> </div> </div></div> </div></div></div><br><br></div> </div> </div> </div> </div></body></html>