<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12px"><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5318" class="">Dear all,</span></div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><br></div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" class="" id="yui_3_16_0_1_1446411085500_6680">I am very new to LDA+U calculation. </span><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_6686">I am running wien2K version 11.1 (2011) on a machine of type Intel i7 with </span><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_6688">operating system Debian 7.6, fortran compiler XE 12.0 and math libraries 10.3.</span></div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5326" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5328" class="">- The purpose of my calculations is to get structure propreties With LSDA+U calculation.</span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5330" class=""><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5332" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5334" class="">- I am running this case (Ba2MnMoO6.struct) using this input (RKMAX=7, MaxLinWF=10 and V-NMT=4)</span><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5342" class=""> and these commands ( runsp_lapw -ec 0.0001 -orb from</span><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5346" class=""> w2web). I apply the U values in 2nd (Mn) and 3rd (Mo) atoms using case.inorb and case.indm files.</span><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5348" class=""><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5350" class=""><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5352" class="">- The program stops at the second cycle of optimize.job outputing this message :</span></div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" class="" id="yui_3_16_0_1_1446411085500_6806">"</span><span style="font-family: 'Courier New';" id="yui_3_16_0_1_1446411085500_6281" class="">forrtl: severe (64): input conversion error, unit 5,
file /home/djelti/WIEN2k/Ba2MnMoO6/Ba2MnMoO6.inorb"</span></div><div class="" id="yui_3_16_0_1_1446411085500_6283"><span lang="EN-US" style="font-family:"Courier New";mso-ansi-language:EN-US" id="yui_3_16_0_1_1446411085500_6285" class=""><o:p id="yui_3_16_0_1_1446411085500_6287" class=""></o:p></span></div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" class=""><span style="font-size: 13.3333330154419px;" class=""><br></span></span></div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" class="" id="yui_3_16_0_1_1446411085500_6292"><span style="font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_6402" class="">- This is the bottom of the file </span>case.dayfile : </span></div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" class="" id="yui_3_16_0_1_1446411085500_5944">"error : command /home/djelti/wien2k/orb uporb.def failed"</span></div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" class=""><br></span></div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" class="" id="yui_3_16_0_1_1446411085500_6732">- You find more details in attached file.</span></div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><br style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13.3333330154419px;" id="yui_3_16_0_1_1446411085500_5354" class="">Kind Regards</div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"> B. DJELTI</div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367">University of Mostaganem, Algeria</div><div dir="ltr" id="yui_3_16_0_1_1446411085500_5367"><br></div></div></body></html>