[Wien] Error in IRelast initialization for tetragonal structure | too many arguments

[Peter Blaha]

Never used IRelast myself.

Anyway, the fix is simple: In set_elast_lapw  change

set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18`
to
set sym=`sgroup -wi $file.struct | grep "Bravais lattice:"|cut -c18-18`

Apparently it was not considered that sgroup might give also a message 
that the spacegroup has changed.

And this is the problematic point of your struct file. Within rounding 
errors this is actually a FCC cubic cell. Check this with sgroup using 
different tolerances:

  sgroup -wi test.struct -set-TOL=0.001
  sgroup -wi test.struct -set-TOL=0.0001
  sgroup -wi test.struct -set-TOL=0.00001





Am 07.05.2024 um 10:22 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:
> Dear Developer and user,
> 
> So far, I did not get any answer for error in initialization of IRelast 
> using {set_elast_lapw} script.
> 
> Structure is tetragonal {87_I4/m }. In my previous mail, I already sent 
> structure file.
> 
> error was {at the end of set_elast_lapw script}
> ---------------------------------
> setupc program found.
> goto: Too many arguments.
> ------------------------------------ and not folders created in elast 
> directory.
> 
> Any how, I found some thing but I still have doubt.
> in set_elast_script, there is a command at line No. 42, 43 and 49 which 
> are as:
> sgroup -wi $file.struct | grep "Bravais"|cut -c18-18
> in
> set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18`
>   which give output if i do manually as:
> ----------------if not use cut--------------
> warning: !!! Bravais lattice has changed.
> Bravais lattice: Rhombohedral
> 
> -------------------if used cut-----------
> a
> R
> --------------------------------------
> 
>  From  above output lines, probably it will take multiple arguments for 
> structure and make Too many arguments error.
> 
> Although I did some thing manualy using command {cat} as:
> 
> set bravais=`cat $file.outputsgroup | grep "Bravais"`
> set inf=`cat $file.outputsgroup | grep "Number and" | cut -c33-`
> echo "---> $bravais <---"
> echo "--->         $inf          <---"
> echo ""
> sleep 2
> set sel=`echo "setelast"`
> set sym=`cat $file.outputsgroup | grep "Bravais"|cut -c18-18`
> -------------------------------------------------
> It works and directories are created in elast folder.
> But again, calljob_lapw have same command line.
> 
> But not sure it is correct or not. Your kind help is needed.
> 
> Please help..
> 
> Dr. KISHOR KUMAR/डॉ. किशोर कुमार
> Department of Physics/भौतिक विज्ञान विभाग
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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