[Wien] New qtl testing

[Peter Blaha]

As I said before: The message    while: Expression Syntax.
has nothing to do with the fortran program qtl, but comes from the
x_lapw script.

In the   qtl: section of this script there are lines like:

set natom=`head -2 $file.inq | tail -1 | cut -c0-10`
set iatom=1
while ($iatom <= $natom)
set help=`expr 30 + $iatom`
set cf=`expr 50 + $iatom`
set int=`expr 70 + $iatom`
      echo "$help,'$file.qtl$updn$iatom','unknown','formatted',0">>$def
      echo "$cf,'$file.cf$iatom','unknown','formatted',0">>$def
      echo "$int,'$file.int$iatom$updn','unknown','formatted',0">>$def
    @ iatom ++
end

and apparently something does not work there for your case.

How does your qtl.def file look like ? I expect it does not even show a
line with unit 31 and case.qtl  ???

You may add in the first line of x_lapw a switch -xf (instead of -f).
This will print a lot of debugging info, but is a bit difficult to read.

Eventually you have a file fort.31, which you can rename to case.qtl !!!

PS: I'm out of town for 3 weeks!

Oleg Artamonov schrieb:
> Dear Wien2k users,
> 
> I have used Wien2k_08_executables and successfully executed SCF for TiC as 
> an example.
> After that, I tested the new version of QTL with next case.inq.
> The case.inq is
>  **************
>  -10.  10.
>  1
>  1  2  0  0
>  2  1  2
>  **************
> Running x qtl gives only the message: while: Expression Syntax.
> Running qtl qtl.def creates case.outputq, but case.qtl is empty!
> Running (for testing) x lapw2 - band -qtl creates case.qtl as needed.
> 
> Please, give me a cue what is wrong.
> Thanks in advance,
>                                     Oleg Artamonov. 
> 
> 
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