<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yiv8104535825"><div id="yui_3_16_0_1_1429180390380_4687"><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;" id="yui_3_16_0_1_1429180390380_4686"><div id="yiv8104535825"><div id="yiv8104535825yui_3_16_0_1_1429180390380_3198"><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;" id="yiv8104535825yui_3_16_0_1_1429180390380_3197"><div id="yiv8104535825"><div id="yiv8104535825yui_3_16_0_1_1429157642810_38894"><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;" id="yiv8104535825yui_3_16_0_1_1429157642810_38893"><div class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_34363" style="outline:none 0px;display:table;width:857px;background-color:inherit;padding-top:12px;padding-left:0px;"><div class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_34362" style="display:table-cell;width:auto;word-wrap:break-word;"><div id="yiv8104535825" class="yiv8104535825" style=""><div id="yiv8104535825yui_3_16_0_1_1429157642810_34361" class="yiv8104535825" style=""><div id="yiv8104535825yui_3_16_0_1_1429157642810_34360" class="yiv8104535825" style=""><div id="yiv8104535825" class="yiv8104535825" style=""><div id="yiv8104535825yui_3_16_0_1_1429157642810_17130" class="yiv8104535825" style=""><div id="yiv8104535825yui_3_16_0_1_1429157642810_17129" class="yiv8104535825" style=""><div id="yiv8104535825" class="yiv8104535825" style=""><div id="yiv8104535825yui_3_16_0_1_1429157642810_15533" class="yiv8104535825" style=""><div id="yiv8104535825yui_3_16_0_1_1429157642810_15532" class="yiv8104535825" style=""><div class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14704" dir="ltr" style=""><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14706" style="font-family:Arial;font-size:14px;line-height:23px;">Dear wien2k users</span><tt class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14707" style="font-size:14px;line-height:23px;">:</tt><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14705" style="font-family:Arial;font-size:14px;line-height:23px;">I am a new Wien2k user . I am running version 13.1 on debian7.7.0 compiling with gfortran. The purpose of my calculations is to get the DOS of Fe2CrAl including the spin-orbit coupling.</span><span class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;" id="yiv8104535825yui_3_16_0_1_1429157642810_35707"> </span><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_17520" style="font-family:Arial;font-size:14px;line-height:23px;">I am following the user guide for this calculation.</span></div><div class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14704" dir="ltr" style=""><span class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><br class="yiv8104535825" style=""></span></div><div class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14704" dir="ltr" style=""><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14731" style="font-family:Arial;font-size:14px;line-height:23px;">runsp_lapw</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14729" style="font-family:Arial;font-size:14px;line-height:23px;">save_lapw case_nrel</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;">initso_lapw</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14730" style="font-family:Arial;font-size:14px;line-height:23px;">runsp_lapw -so</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14746" style="font-family:Arial;font-size:14px;line-height:23px;">There are the case.inso</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_17670" style="font-family:Arial;font-size:14px;line-height:23px;">WFFIL</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14747" style="font-family:Arial;font-size:14px;line-height:23px;"> 4 1 0 llmax,ipr,kpot </span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14742" style="font-family:Arial;font-size:14px;line-height:23px;"> -10.0000 10.00000 emin,emax (output energy window)</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14743" style="font-family:Arial;font-size:14px;line-height:23px;"> 1. 1. 1. direction of magnetization (lattice vectors)</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14744" style="font-family:Arial;font-size:14px;line-height:23px;"> 2 number of atoms for which RLO is added</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_14745" style="font-family:Arial;font-size:14px;line-height:23px;"> 1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_17515" style="font-family:Arial;font-size:14px;line-height:23px;"> 2 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_17669" style="font-family:Arial;font-size:14px;line-height:23px;"> 0 number of atoms for which SO is switch off; atoms</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_17518" style="font-family:Arial;font-size:14px;line-height:23px;">But, it happens after I was running runsp_lapw -so . Checking the STDOUT I have the following:</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"></div><pre id="yiv8104535825yui_3_16_0_1_1429157642810_14643" class="yiv8104535825" style="font-family:arial;word-wrap:break-word;font-size:14px;line-height:23px;">hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPWSO END
STOP LAPW2 END
STOP LAPW2 END
STOP CORE END
STOP CORE END
At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
> stop error</pre><div id="yiv8104535825yui_3_16_0_1_1429157642810_17172" class="yiv8104535825" style=""><span class="yiv8104535825" lang="en" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" style=""><br></span></span></div><div id="yiv8104535825yui_3_16_0_1_1429157642810_17172" class="yiv8104535825" style=""><span class="yiv8104535825" lang="en" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" style=""><br></span></span></div><div id="yiv8104535825yui_3_16_0_1_1429157642810_17172" class="yiv8104535825" style=""><span class="yiv8104535825" lang="en" style="font-size: 14px; line-height: 23px;" id="yiv8104535825yui_3_16_0_1_1429180390380_3334"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429180390380_3333"><pre id="yiv8104535825yui_3_16_0_1_1429157642810_14643" class="yiv8104535825" style="font-family: arial; word-wrap: break-word;">At line 968 of file mixer.F . I found :</pre><pre id="yiv8104535825yui_3_16_0_1_1429157642810_14643" class="yiv8104535825" style="word-wrap: break-word;"><span style="background-color: inherit;" id="yui_3_16_0_1_1429180390380_4783"><font face="arial" id="yui_3_16_0_1_1429180390380_4782"> </font></span><span style="font-family: 'lucida Grande', Verdana, 'Microsoft YaHei'; background-color: inherit;" id="yui_3_16_0_1_1429180390380_4826">write(22,*)':WARNING:K-list has changed'</span></pre><pre id="yiv8104535825yui_3_16_0_1_1429157642810_14643" class="" style="font-family: arial; word-wrap: break-word;"> </pre></span></span></div><div id="yiv8104535825yui_3_16_0_1_1429157642810_17172" class="yiv8104535825" style=""><span class="yiv8104535825" lang="en" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" style=""><br></span></span></div><div id="yiv8104535825yui_3_16_0_1_1429157642810_17172" class="yiv8104535825" style=""><span id="yiv8104535825result_box" class="yiv8104535825" lang="en" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_17390" style="">Have tried many methods, but those did not work. I</span> <span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_17389" style="">do not</span> <span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_17171" style="">know where was wrong and </span></span><span id="yiv8104535825result_box" class="yiv8104535825" lang="en" style="font-family:Arial;font-size:14px;line-height:23px;">how should I do</span><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_17394" style="font-family:Arial;font-size:14px;line-height:23px;">. Please help me, thanks!</span><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><br class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><span class="yiv8104535825" id="yiv8104535825yui_3_16_0_1_1429157642810_34510" style="font-family:Arial;font-size:14px;line-height:23px;">Jiayi</span><br class="yiv8104535825" style=""></div><div class="yiv8104535825" style="" id="yiv8104535825yui_3_16_0_1_1429180390380_3200"><span class="yiv8104535825" style="font-family:Arial;font-size:14px;line-height:23px;"><br class="yiv8104535825" style=""></span></div></div></div></div></div></div></div></div></div></div></div></div><div id="yiv8104535825yui_3_16_0_1_1429157642810_35617" class="yiv8104535825" style=""><br class="yiv8104535825" style=""></div></div></div></div></div></div></div></div></div></div></div></body></html>