[Wien] Problem in introducing the LOCAL ROTATIONS

[Peter Blaha]

Did you use the program   lapw2 (x lapw2 -qtl)   or the program   qtl   (x qtl) ??

Only the latter command will use case.inq

PS: I'm not sure if the  QTL package was ok in 8.3 ?

Am 28.09.2010 09:12, schrieb Shyam:
> Respected Sir,
> Good morning.
> I want to study the effect of the local rotations on the calculated DOS
> and other properties of a system. I am presently using WIEN2K83 for my
> calculations.
> 1). What I have did:
> a. I have run the scf calculations and got it to converge accurately as
> per th e default convergence criterion.
> b. Executed the "lapw2" with option "-qtl" with out changing the
> case.inq file created by the programme.
> c. Calculated the DOS by executing the "tetra".
> d. As per the description given in the "QTL-Technical report" by P.
> Novak and section 8.2 on page 109 of the user guide entitled as QTL
> (calculates special .... matrices), I have changed values corresponding
> to the "loro" tag in case.inq first for a particular atom and then for
> all atoms.
> e. Recalculated the DOS.
>
> 2) The Problem is;
> The calculated DOS remained the same, whatsoever I changed in case.inq.
> I have also tried by changing the value of QSPLIT tag in case.inq file.
> I have done this exercise for two different compositions, but the
> results are the same ie. no change in the DOS.
>
> Could you please suggest me whether my way of doing the calculation is
> right or wrong? Where is the mistake? and what is the correct procedure to
> implement these rotations?
>
> I will be highly thankful to you for this.
>
> Thanking you,
> Your sincerely,
>
> Shyam Lal Gupta
> Research Scholar
> Department of Physics
> Indian Institute of Technology Kanpur
> Kanpur, Uttar Pradesh
> India - 208016.
> Alternate Email: slgupta at iitk.ac.in
>
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>
>
>
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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