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Dear all,
<br />
<br />I am also trying to use local rotation while calculating DOS
<br />using qtl program as described in section 8.2 of user manual.
<br />Unfortunately I did not find case.inq file, neither in SRC_templates
<br />directory nor it is created during scf cycles.
<br />I am using Wien2k version 07.3 (WIEN2k_07.3 (Release 13/8/2007)).
<br />Is this version compatible with the local rotation procedure mentioned
<br />in user guide?
<br />
<br /></font><font size="2">I will be highly thankful to you for any help regarding this.
<br />
<br />Regards,
<br />
<br />Soumyajit Sarkar
<br /></font><font size="2">
<br />
<br />
<br />
<br />
----------------------------------------------------------------
<br />
Soumyajit
Sarkar
<br />
Junior Research
Fellow
<br />
Material Science
Department
<br />
S N Bose National Centre for Basic
Sciences
<br />
Block-JD,Sector-III,Salt
Lake
<br />
Kolkata
-700098
<br />
------------------------------------------------------------------
<br />
---------------------------------
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Open WebMail Project (<a target="_blank" href="http://openwebmail.org/">http://openwebmail.org</a>)
<br />
<br />
<br />
---------- Original Message
-----------
<br />
From: Peter Blaha
<pblaha@theochem.tuwien.ac.at>
<br />
To: A Mailing list for WIEN2k
users
<br />
<wien@zeus.theochem.tuwien.ac.at>
<br />
Sent: Tue, 28 Sep 2010 14:57:22
+0200
<br />
Subject: Re: [Wien] Problem in introducing the LOCAL
ROTATIONS
<br />
<br />
> Did you use the program lapw2 (x lapw2 -qtl)
<br />
> or the program qtl (x qtl)
??
<br />
>
<br />
> Only the latter command will use
case.inq
<br />
>
<br />
> PS: I'm not sure if the QTL package was ok in 8.3
?
<br />
>
<br />
> Am 28.09.2010 09:12, schrieb
Shyam:
<br />
> > Respected
Sir,
<br />
> > Good
morning.
<br />
> > I want to study the effect of the local rotations on
the
<br />
calculated
DOS
<br />
> > and other properties of a system. I am presently
using
<br />
WIEN2K83 for
my
<br />
> >
calculations.
<br />
> > 1). What I have
did:
<br />
> > a. I have run the scf calculations and got it
to
<br />
converge accurately
as
<br />
> > per th e default convergence
criterion.
<br />
> > b. Executed the "lapw2" with option "-qtl" with
out
<br />
changing
the
<br />
> > case.inq file created by the
programme.
<br />
> > c. Calculated the DOS by executing the
"tetra".
<br />
> > d. As per the description given in the
"QTL-Technical
<br />
report" by
P.
<br />
> > Novak and section 8.2 on page 109 of the user
guide
<br />
entitled as
QTL
<br />
> > (calculates special .... matrices), I have
changed
<br />
values
corresponding
<br />
> > to the "loro" tag in case.inq first for a
particular
<br />
atom and then
for
<br />
> > all
atoms.
<br />
> > e. Recalculated the
DOS.
<br />
>
>
<br />
> > 2) The Problem
is;
<br />
> > The calculated DOS remained the same, whatsoever
I
<br />
changed in
case.inq.
<br />
> > I have also tried by changing the value of QSPLIT tag
in
<br />
case.inq
file.
<br />
> > I have done this exercise for two
different
<br />
compositions, but
the
<br />
> > results are the same ie. no change in the
DOS.
<br />
>
>
<br />
> > Could you please suggest me whether my way of doing
the
<br />
calculation
is
<br />
> > right or wrong? Where is the mistake? and what is
the
<br />
correct procedure
to
<br />
> > implement these
rotations?
<br />
>
>
<br />
> > I will be highly thankful to you for
this.
<br />
>
>
<br />
> > Thanking
you,
<br />
> > Your
sincerely,
<br />
>
>
<br />
> > Shyam Lal
Gupta
<br />
> > Research
Scholar
<br />
> > Department of
Physics
<br />
> > Indian Institute of Technology
Kanpur
<br />
> > Kanpur, Uttar
Pradesh
<br />
> > India -
208016.
<br />
> > Alternate Email:
slgupta@iitk.ac.in
<br />
>
>
<br />
>
>
<br />
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<br />
>
>
<br />
>
>
<br />
>
>
<br />
> >
_______________________________________________
<br />
> > Wien mailing
list
<br />
> >
Wien@zeus.theochem.tuwien.ac.at
<br />
> > <a target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<br />
>
<br />
>
--
<br />
>
<br />
>
P.Blaha
<br />
>
<br />
--------------------------------------------------------------------------
<br />
> Peter BLAHA, Inst.f. Materials Chemistry, TU
<br />
> Vienna, A-1060 Vienna Phone: +43-1-58801-15671
<br />
> FAX: +43-1-58801-15698 Email:
<br />
> blaha@theochem.tuwien.ac.at
WWW:
<br />
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<br />
>
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