Thanking you very much sir for your kind help and suggestions.
I got it.
Dr. KISHOR KUMAR/डॉ. किशोर कुमार
Department of Physics/भौतिक विज्ञान विभाग
________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha
<peter.bl...@tuwien.ac.at>
Sent: Tuesday, May 7, 2024 5:24 PM
To: wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Error in IRelast initialization for tetragonal structure |
too many arguments
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
>
>
> _______________________________________________
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
