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<i>Thanking you very much sir for your kind help and suggestions.</i></div>
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<i>I got it.</i></div>
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<i><br>
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Dr. KISHOR KUMAR/डॉ. किशोर कुमार<br>
Department of Physics/भौतिक विज्ञान विभाग</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha@tuwien.ac.at><br>
<b>Sent:</b> Tuesday, May 7, 2024 5:24 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments</font>
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<div class="PlainText">Never used IRelast myself.<br>
<br>
Anyway, the fix is simple: In set_elast_lapw change<br>
<br>
set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18`<br>
to<br>
set sym=`sgroup -wi $file.struct | grep "Bravais lattice:"|cut -c18-18`<br>
<br>
Apparently it was not considered that sgroup might give also a message <br>
that the spacegroup has changed.<br>
<br>
And this is the problematic point of your struct file. Within rounding <br>
errors this is actually a FCC cubic cell. Check this with sgroup using <br>
different tolerances:<br>
<br>
sgroup -wi test.struct -set-TOL=0.001<br>
sgroup -wi test.struct -set-TOL=0.0001<br>
sgroup -wi test.struct -set-TOL=0.00001<br>
<br>
<br>
<br>
<br>
<br>
Am 07.05.2024 um 10:22 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:<br>
> Dear Developer and user,<br>
> <br>
> So far, I did not get any answer for error in initialization of IRelast <br>
> using {set_elast_lapw} script.<br>
> <br>
> Structure is tetragonal {87_I4/m }. In my previous mail, I already sent <br>
> structure file.<br>
> <br>
> error was {at the end of set_elast_lapw script}<br>
> ---------------------------------<br>
> setupc program found.<br>
> goto: Too many arguments.<br>
> ------------------------------------ and not folders created in elast <br>
> directory.<br>
> <br>
> Any how, I found some thing but I still have doubt.<br>
> in set_elast_script, there is a command at line No. 42, 43 and 49 which <br>
> are as:<br>
> sgroup -wi $file.struct | grep "Bravais"|cut -c18-18<br>
> in<br>
> set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18`<br>
> which give output if i do manually as:<br>
> ----------------if not use cut--------------<br>
> warning: !!! Bravais lattice has changed.<br>
> Bravais lattice: Rhombohedral<br>
> <br>
> -------------------if used cut-----------<br>
> a<br>
> R<br>
> --------------------------------------<br>
> <br>
> From above output lines, probably it will take multiple arguments for <br>
> structure and make Too many arguments error.<br>
> <br>
> Although I did some thing manualy using command {cat} as:<br>
> <br>
> set bravais=`cat $file.outputsgroup | grep "Bravais"`<br>
> set inf=`cat $file.outputsgroup | grep "Number and" | cut -c33-`<br>
> echo "---> $bravais <---"<br>
> echo "---> $inf <---"<br>
> echo ""<br>
> sleep 2<br>
> set sel=`echo "setelast"`<br>
> set sym=`cat $file.outputsgroup | grep "Bravais"|cut -c18-18`<br>
> -------------------------------------------------<br>
> It works and directories are created in elast folder.<br>
> But again, calljob_lapw have same command line.<br>
> <br>
> But not sure it is correct or not. Your kind help is needed.<br>
> <br>
> Please help..<br>
> <br>
> Dr. KISHOR KUMAR/डॉ. किशोर कुमार<br>
> Department of Physics/भौतिक विज्ञान विभाग<br>
> <br>
> <br>
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-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
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