[Wien] New qtl testing

[Pavel Novak]

Dear Oleg,

the problem you encountered is not caused by the qtl program, but by the
x script. If you look at it you'll find in part
case qtl the construction:

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

some of the UNIX shells refuse this and the definition file is then wrong,
consequently no results are obtained. I am not an expert on UNIX scripts,
but certainly Peter could correct it. In the meantime you may delete this
construction: nothing will happen unless you try to use QSPLIT=6 (user
defined transformation). I used your TiC-b data and checked that qtl
program gives exactly the same results as lapw2 -qtl. There is, however,
inconsistency in your input data TiC-b.inq
 -10  10
  1
  2  2  0  0
  2  1  2

look at the 3rd line: you require qtl calculation for atom 2 (C) with
QSPLIT=2 (DOS in basis of real orbitals -see user's guide), no
symmetrization. However, TiC has cubic symmetry and if you like for some
reason obtain DOS of individual orbitals you must symmetrize! (my
QTL-technical report). What I guess you wanted may be obtained with .inq:
 -10  10
  2
  1  5  0  0
  1  2
  2  5  0  0
  2  0  1

Regards
Pavel

 _________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Wed, 6 Aug 2008, Oleg Artamonov wrote:

> Dear Pavel,
>
> May I bring to your mind my problem?
> Regards,
>                     Oleg.
>
> ----- Original Message -----
> From: "Pavel Novak" <novakp at fzu.cz>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Tuesday, July 22, 2008 11:41 PM
> Subject: Re: [Wien] New qtl testing
>
>
> > Dear Oleg,
> >
> > till August 3rd my access to the internet is very limited. I'll check the
> > QTL program with your input data after returning to the Institute.
> >
> > Regards
> > Pavel
> > _________________________________________________
> > Dr. Pavel Novak
> > Department of Magnetism and Superconductivity
> > Institute of Physics AS CR
> > Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
> > tel: +420 2 20 318 532
> > e-mail: novakp at fzu.cz
> >
> > On Tue, 22 Jul 2008, Oleg Artamonov wrote:
> >
> >> 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.
> >>
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >
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>
>
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