<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Dear Sir,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
TiC.in1 is attached...<br>
</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> AJAY SINGH VERMA <ajay_phy@hotmail.com><br>
<b>Sent:</b> Wednesday, September 7, 2022 6:20 PM<br>
<b>To:</b> wien-request@zeus.theochem.tuwien.ac.at <wien-request@zeus.theochem.tuwien.ac.at>; wien zeus <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: Error while running IRelast - calljob_lapw</font>
<div> </div>
</div>
<style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear All,</div>
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
After applying patch as suggested by Sir Gavin Abo, now I am getting this underlined error</div>
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
##########################################
<div>Start for AUTO intialization Styp3_-2.0 </div>
<div>##########################################</div>
<div> 2 Atoms found: with labels Ti1 C 1 </div>
<div>generate atomic configuration for atom 1 : Ti1</div>
<div>generate atomic configuration for atom 2 : C 1</div>
<div><u>SET: Command not found.</u></div>
<div> next is setrmt </div>
<div> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]</div>
<div> DSTMAX: 20.000000000000000 </div>
<div> iix,iiy,iiz 5 5 5 28.337880000000002 29.494530000000001 40.910055000000000
</div>
<div> NAMED ATOM: Ti1 Z changed to IATNR+1000 to determine equivalency</div>
<div> NAMED ATOM: C 1 Z changed to IATNR+1000 to determine equivalency</div>
<div><br>
</div>
<div> ATOM 1 Ti1 ATOM 2 C 1 </div>
<div> RMT( 1)=2.12000 AND RMT( 2)=1.74000</div>
<div> SUMS TO 3.86000 LT. NN-DIST= 4.09019</div>
<div><br>
</div>
<div> ATOM 2 C 1 ATOM 1 Ti1 </div>
<div> RMT( 2)=1.74000 AND RMT( 1)=2.12000</div>
<div> SUMS TO 3.86000 LT. NN-DIST= 4.09019</div>
<div>STOP NN ENDS</div>
<div>0.001u 0.000s 0:00.00 0.0% 0+0k 0+40io 0pf+0w</div>
<div>atom Z RMT-max RMT </div>
<div> 1 22.0 2.12 2.12 </div>
<div> 2 6.0 1.74 1.74 </div>
<div>file TiC.struct_setrmt generated </div>
<div> next is nn </div>
<div> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]</div>
<div> DSTMAX: 20.000000000000000 </div>
<div> iix,iiy,iiz 5 5 5 28.337880000000002 29.494530000000001 40.910055000000000
</div>
<div> NAMED ATOM: Ti1 Z changed to IATNR+1000 to determine equivalency</div>
<div> NAMED ATOM: C 1 Z changed to IATNR+1000 to determine equivalency</div>
<div><br>
</div>
<div> ATOM 1 Ti1 ATOM 2 C 1 </div>
<div> RMT( 1)=2.12000 AND RMT( 2)=1.74000</div>
<div> SUMS TO 3.86000 LT. NN-DIST= 4.09019</div>
<div><br>
</div>
<div> ATOM 2 C 1 ATOM 1 Ti1 </div>
<div> RMT( 2)=1.74000 AND RMT( 1)=2.12000</div>
<div> SUMS TO 3.86000 LT. NN-DIST= 4.09019</div>
<div>STOP NN ENDS</div>
<div>0.002u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w</div>
<div> next is sgroup </div>
<div>> sgroup (18:16:55) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w</div>
<div> Names of point group: mmm 2/m 2/m 2/m D2h</div>
<div> Names of point group: mmm 2/m 2/m 2/m D2h</div>
<div>Number and name of space group: 71 (I m m m)</div>
<div> next is symmery </div>
<div>> symmetry (18:16:55) SPACE GROUP CONTAINS INVERSION</div>
<div>0.000u 0.001s 0:00.00 0.0% 0+0k 0+32io 0pf+0w</div>
<div> next is lstart </div>
<div> SELECT XCPOT:</div>
<div> recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]</div>
<div> LDA [( 5)]</div>
<div> WC [(11) GGA of Wu-Cohen 2006]</div>
<div> PBESOL [(19) GGA of Perdew etal. 2008]</div>
<div> SELECT ENERGY to separate core and valence states:</div>
<div> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)</div>
<div> ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state</div>
<div>STOP LSTART ENDS</div>
<div>> inputfiles prepared (18:16:55) </div>
<div> inputfiles prepared </div>
<div> next is kgen </div>
<div> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)</div>
<div> length of reciprocal lattice vectors: 1.313 1.349 1.537 13.563 13.930 15.879</div>
<div> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)</div>
<div> 427 k-points generated, ndiv= 14 14 14</div>
<div>STOP KGEN ENDS</div>
<div> next is dstart </div>
<div>> dstart -p (18:16:55) starting parallel dstart at Wednesday 07 September 2022 06:16:55 PM IST</div>
<div>-------- .machine0 : processors</div>
<div>running dstart in single mode</div>
<div>STOP DSTART ENDS</div>
<div>0.957u 0.227s 0:00.24 487.5% 0+0k 0+800io 0pf+0w</div>
<div><br>
</div>
<div>-----> new TiC.in0 generated</div>
<div> init_lapw finished ok </div>
<div>starting parallel dstart at Wednesday 07 September 2022 06:16:56 PM IST</div>
<div>-------- .machine0 : processors</div>
<div>running dstart in single mode</div>
<div>STOP DSTART ENDS</div>
<div>0.935u 0.247s 0:00.23 508.6% 0+0k 0+704io 0pf+0w</div>
<div>0.021u 0.000s 0:00.02 100.0% 0+0k 0+688io 0pf+0w</div>
<div>clmextrapol_lapw has generated a new TiC.clmsum</div>
<div>STOP LAPW0 END</div>
<div>At line 393 of file inilpw.f (unit = 5, file = 'TiC.in1')</div>
<div><u>Fortran runtime error: Bad integer for item 2 in list input</u></div>
<div><br>
</div>
<div>Error termination. Backtrace:</div>
<div>#0 0x145928ddfae0 in ???</div>
<div>#1 0x145928de0659 in ???</div>
<div>#2 0x145928de128f in ???</div>
<div>#3 0x14592902b3fb in ???</div>
<div>#4 0x14592902e3ba in ???</div>
<div>#5 0x14592902f0ba in ???</div>
<div>#6 0x55749c178436 in ???</div>
<div>#7 0x55749c17bd0b in ???</div>
<div>#8 0x55749c14f83e in ???</div>
<div>#9 0x14592898dd8f in __libc_start_call_main</div>
<div> at ../sysdeps/nptl/libc_start_call_main.h:58</div>
<div>#10 0x14592898de3f in __libc_start_main_impl</div>
<div> at ../csu/libc-start.c:392</div>
<div>#11 0x55749c14f864 in ???</div>
<div>#12 0xffffffffffffffff in ???</div>
<div><u>grep: lapw2*.error: No such file or directory</u></div>
<div><br>
</div>
<div><u>> stop error</u></div>
<div>-----------------------------------------------------</div>
<div> </div>
<div><u>ERROR status in Styp3_-2.0</u></div>
<div> </div>
<br>
</div>
<div id="x_appendonsend"></div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> AJAY SINGH VERMA <ajay_phy@hotmail.com><br>
<b>Sent:</b> Tuesday, September 6, 2022 7:14 PM<br>
<b>To:</b> wien-request@zeus.theochem.tuwien.ac.at <wien-request@zeus.theochem.tuwien.ac.at>; wien zeus <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: Error while running IRelast - calljob_lapw</font>
<div> </div>
</div>
<style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear Sir,</div>
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<tt>I am using WIEN2k 21.1 with the gfortran compiler.</tt></div>
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<tt><br>
</tt></div>
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<tt>For the patch work, do I need to add following<span class="x_x_mr-3 x_x_flex-shrink-0" style="width:16px"><span height="16" width="16" data-view-component="true" class="x_x_octicon x_x_octicon-file x_x_color-fg-muted"></span>
</span>
<div class="x_x_flex-auto x_x_min-width-0 x_x_col-md-2 x_x_mr-3"><span class="x_x_css-truncate x_x_css-truncate-target x_x_d-block x_x_width-fit"><a class="x_x_js-navigation-open x_x_Link--primary" title="calLa_Pre_elast.patch" data-pjax="#repo-content-pjax-container" data-turbo-frame="repo-content-turbo-frame" href="https://github.com/gsabo/WIEN2k-Patches/blob/master/21.1/calLa_Pre_elast.patch">calLa_Pre_elast.patch</a>
in calLa_Pre_elast.f file of SRC_IRelast folder ?<span class="x_x_css-truncate x_x_css-truncate-target x_x_d-block x_x_width-fit x_x_markdown-title"></span></span>
</div>
<br>
</tt></div>
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<tt>Patch is :<br>
</tt></div>
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<tt>
<table class="x_x_diff-table x_x_js-diff-table x_x_tab-size" data-tab-size="8" data-diff-anchor="diff-1ce2eceedb64caa84b1230b78d1b83bb765b355597deb93acd2c4e7e3deb8868" data-paste-markdown-skip="">
<tbody>
<tr data-position="0">
<td class="x_x_blob-code x_x_blob-code-inner x_x_blob-code-hunk"><br>
</td>
</tr>
<tr data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9" class="x_x_show-top-border">
</tr>
</tbody>
</table>
<table class="x_x_diff-table x_x_js-diff-table x_x_tab-size" data-tab-size="8" data-diff-anchor="diff-1ce2eceedb64caa84b1230b78d1b83bb765b355597deb93acd2c4e7e3deb8868" data-paste-markdown-skip="">
<tbody>
<tr data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9" class="x_x_show-top-border">
<td class="x_x_blob-code x_x_blob-code-addition x_x_js-file-line"><span class="x_x_blob-code-inner x_x_blob-code-marker x_x_js-code-nav-pass" data-code-marker="+"><span class="x_x_pl-mdr">310c310</span></span></td>
</tr>
<tr data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9" class="x_x_show-top-border">
</tr>
</tbody>
</table>
<table class="x_x_diff-table x_x_js-diff-table x_x_tab-size" data-tab-size="8" data-diff-anchor="diff-1ce2eceedb64caa84b1230b78d1b83bb765b355597deb93acd2c4e7e3deb8868" data-paste-markdown-skip="">
<tbody>
<tr data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9" class="x_x_show-top-border">
<td class="x_x_blob-code x_x_blob-code-addition x_x_js-file-line"><span class="x_x_blob-code-inner x_x_blob-code-marker x_x_js-code-nav-pass" data-code-marker="+"><span class="x_x_pl-md"><span class="x_x_pl-md"><</span> 101 format(' V0,B(GPa),BP,E0',3f15.4,f18.6)</span></span></td>
</tr>
<tr data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9" class="x_x_show-top-border">
</tr>
</tbody>
</table>
<table class="x_x_diff-table x_x_js-diff-table x_x_tab-size" data-tab-size="8" data-diff-anchor="diff-1ce2eceedb64caa84b1230b78d1b83bb765b355597deb93acd2c4e7e3deb8868" data-paste-markdown-skip="">
<tbody>
<tr data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9" class="x_x_show-top-border">
<td class="x_x_blob-code x_x_blob-code-addition x_x_js-file-line"><span class="x_x_blob-code-inner x_x_blob-code-marker x_x_js-code-nav-pass" data-code-marker="+"><span class="x_x_pl-ms">---</span></span></td>
</tr>
<tr data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9" class="x_x_show-top-border">
</tr>
</tbody>
</table>
<span class="x_x_blob-code-inner x_x_blob-code-marker x_x_js-code-nav-pass" data-code-marker="+"><span class="x_x_pl-mi1"><span class="x_x_pl-mi1">></span> 101 format(16x,3f15.4,f18.6)</span></span><br>
</tt></div>
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<tt><br>
</tt></div>
<div class="x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<tt>Can you please tell me so.<br>
</tt></div>
<div id="x_x_appendonsend"></div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> AJAY SINGH VERMA <ajay_phy@hotmail.com><br>
<b>Sent:</b> Tuesday, September 6, 2022 4:52 PM<br>
<b>To:</b> wien-request@zeus.theochem.tuwien.ac.at <wien-request@zeus.theochem.tuwien.ac.at>; wien zeus <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: Error while running IRelast - calljob_lapw</font>
<div> </div>
</div>
<style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear Sir/Mam</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
As per your suggestion,</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
the result of following commands show that initIR_lapw is executable</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
ls -all initIR_lapw <br>
-rwxr-xr-x 1 rashmi rashmi 20670 Sep 5 23:06 initIR_lapw<br>
</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
if [ -x initIR_lapw ]; then echo "File is executable"; else echo "File is not executable"; fi</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
rely comes file is executable <br>
</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
what should be done next to remove error<br>
</div>
<div id="x_x_x_appendonsend"></div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> AJAY SINGH VERMA<br>
<b>Sent:</b> Tuesday, September 6, 2022 2:09 PM<br>
<b>To:</b> wien-request@zeus.theochem.tuwien.ac.at <wien-request@zeus.theochem.tuwien.ac.at>; wien zeus <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Error while running IRelast - calljob_lapw</font>
<div> </div>
</div>
<style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div class="x_x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear all,</div>
<div class="x_x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
While running elastic constant of cubic TiC, this is the error encountered <br>
</div>
<div class="x_x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
root/Wien2k/SRC_IRelast/script-elastic/x: Command not found.
<div> \n stop error \n </div>
<div>clmextrapol_lapw did not extrapolate new density because of missing TiC.rsp</div>
<div>head: cannot open 'TiC.inm' for reading: No such file or directory</div>
<div>head: cannot open 'TiC.inm' for reading: No such file or directory</div>
<div>no TiC.clmsum(_old) file found, which is necessary for lapw0 !</div>
<div>grep: *scf1*: No such file or directory</div>
<div>grep: lapw2*.error: No such file or directory</div>
<div><br>
</div>
<div>> stop error</div>
<div>-----------------------------------------------------</div>
<div> </div>
<div>ERROR status in Styp3_-2.0</div>
<br>
</div>
<div class="x_x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I have tried earlier given solutions (below) but cant remove error.<br>
</div>
<div class="x_x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_x_elementToProof" style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<pre style="margin:0em"><ol><li><span> chmod +x *</span></li><li style="display:block"><span><br></span></li><li><span> </span>"Please move (not copy) initIR_lapw from SRC_IRelast/script-elastic to WIEN2k <span><pre>directory and then run it again."</pre></span><span></span></li><li><span> giving path in initIR_lapw</span></li></ol><div><br></div><div>Kindly help.<br></div></pre>
<pre style="margin:0em"><br><br></pre>
<br>
</div>
</div>
</div>
</div>
</div>
</body>
</html>