<div id="yiv2223800710"><div id="yiv2223800710ymail_android_signature">Dear S. HILL,</div><div id="yiv2223800710ymail_android_signature">What is your Wien2k Version??</div><div id="yiv2223800710ymail_android_signature">Please update it.</div><div id="yiv2223800710ymail_android_signature"><br></div><div id="yiv2223800710ymail_android_signature">If your Wien2k is old-version please</div><div id="yiv2223800710ymail_android_signature"><span style="overflow-wrap: break-word;"> </span><span id="yiv1506440611yMail_cursorElementTracker_0.06564968784370828" style="overflow-wrap: break-word;">move (not copy) initIR_lapw from SRC_IRelast/script-elastic  subdirectory to  the main directory of WIEN2k ?</span></div><div id="yiv2223800710ymail_android_signature"><div style="overflow-wrap: break-word;">and then</div><div style="overflow-wrap: break-word;"><font id="yiv1506440611yMail_cursorElementTracker_0.21079693016053902" face="sans-serif" style="overflow-wrap: break-word;">In Wien2k directory type</font></div><div style="overflow-wrap: break-word;">chmod +x  initIR_lapw<br></div><div id="yiv1506440611yMail_cursorElementTracker_0.3826128790108556" style="overflow-wrap: break-word;"><font id="yiv1506440611yMail_cursorElementTracker_0.04698659116393622" face="sans-serif" style="overflow-wrap: break-word;"><br clear="none" style="overflow-wrap: break-word;"></font></div><div id="yiv1506440611yMail_cursorElementTracker_0.3826128790108556" style="overflow-wrap: break-word;"><font id="yiv1506440611yMail_cursorElementTracker_0.48134376840967485" face="sans-serif" style="overflow-wrap: break-word;">and press ENTER.</font></div><div id="yiv1506440611yMail_cursorElementTracker_0.3826128790108556" style="overflow-wrap: break-word;"><font face="sans-serif" style="overflow-wrap: break-word;"><br></font></div><div id="yiv1506440611yMail_cursorElementTracker_0.3826128790108556" style="overflow-wrap: break-word;"><font face="sans-serif" style="overflow-wrap: break-word;">With best,</font></div><div id="yiv1506440611yMail_cursorElementTracker_0.3826128790108556" style="overflow-wrap: break-word;"><font face="sans-serif" style="overflow-wrap: break-word;">Morteza</font></div></div> <br clear="none"> <div id="yiv2223800710yqt42330" class="yiv2223800710yqt4566501866"><blockquote style="margin:0 0 20px 0;"> <div style="font-family:Roboto, sans-serif;color:#6D00F6;"> <div>On Tue, Aug 26, 2025 at 5:44, silent hill</div><div><hsilent4@gmail.com> wrote:</div> </div> <div style="padding:10px 0 0 20px;margin:10px 0 0 0;border-left:1px solid #6D00F6;"> <div id="yiv2223800710"><div dir="ltr"><p>Dear Morteza,</p>
<p>I am trying to run <strong>IRelast</strong> for elastic constants, but the calculation stops during the automatic initialization for strain step <strong>Styp_1_-2.0</strong>. Below is the error output I receive:</p><pre></pre><div class="yiv2223800710gmail-contain-inline-size yiv2223800710gmail-rounded-2xl yiv2223800710gmail-relative yiv2223800710gmail-bg-token-sidebar-surface-primary">Start for AUTO initialization Styp_1_-2.0<br clear="none">##########################################<br clear="none"> 1 Atoms found:  with labels Bi1<br clear="none"> generate atomic configuration for atom 1 : Bi1<br clear="none"> next is setrmt<br clear="none"> next is nn<br clear="none"> /home/ubuntu/wien2k/SRC_IRelast/script-elastic/x: Command not found.<br clear="none"> n stop error n<br clear="none"> clmextrapol_lapw did not extrapolate new density because of missing elast.rsp<br clear="none"> head: cannot open 'elast.inm' for reading: No such file or directory<br clear="none"> head: cannot open 'elast.inm' for reading: No such file or directory<br clear="none"> no elast.clmsum(_old) file found, which is necessary for lapw0 !<br clear="none"> grep: *scf1*: No such file or directory<br clear="none"> grep: lapw2*.error: No such file or directory<br clear="none"><br clear="none"> >   stop error<br clear="none"> -----------------------------------------------------<br clear="none"> ERROR status in Styp_1_-2.0<br clear="none"><br clear="none"></div>thank you</div>
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