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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