[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)

[Santu Baidya]

Many many thanks to you Prof. Laurence Marks.[?]

It realy worked. I am doing calculation on an Oxychloride compound with
hexagonal cell. In VASP and LMTO there were no such problems. But when I
tried in WIEN2k I got that problem .

That is exactly due to the reason what you said .

*Thanks again.* [?]



On 11 February 2013 19:52, Laurence Marks <L-marks at northwestern.edu> wrote:

> My best guess is that you have atomic positions such as 0.3333 0.6667
> which have to be 0.33333333 0.66666667, i.e. high accuracy.
>
> This problem is patched in more recent versions, and you are using a
> very old version.
>
> Of course, since you have opted not to provide sufficient information
> about your structure this is just a guess, and could well be wrong. If
> you want sensible responses you MUST provide more information.
>
> On Mon, Feb 11, 2013 at 8:06 AM, Santu Baidya <santubaidya2009 at gmail.com>
> wrote:
> > Dear wien2k users,
> >            I am using wien2k version 07.3 (Release 13/8/2007). I am
> facing a
> > problem in initial structure generation for a crystal with hexagonal unit
> > cell (space group:P6_3/mmc). I used w2web to generate the structure with
> > space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b
> and
> > c and gamma=120 deg. The coordinates of atoms were also given for
> hexagonal
> > cell.
> >
> >  But after generating the case.struct few of the equivalent positions are
> > same and as a result I am getting more no. of equivalent atoms
> corresponding
> > to an ineqivalent position than original no. of eqivalent atoms (as can
> be
> > seen from wyckoff positions)
> >
> > When I ran init_lapw I found the following error:
> >
> >>   sgroup    (17:17:30) Error: duplicated atoms found! Atoms #3 and #9
> >> coincide.
> > diff: case.outputsgroup: No such file or directory
> > Error: duplicated atoms found! Atoms #3 and #9 coincide.
> > 0.000u 0.000s 0:00.00 0.0%    0+0k 0+0io 0pf+0w
> > error: command   /opt/WIEN_NEW/sgroup -wi case.struct -wo
> case.struct_sgroup
> > -set-TOL=0.00001   failed
> >
> > Could any one please tell me about what is the reason behind it. I
> searched
> > previuos wien2k mails regarding such problems with heaxagonal cell but I
> > could not find such problem. From rhombohedral cell it is mentioned that
> > lattice parameters should be given in hexagonal units. But is there any
> such
> > restrictions over hexagonal unit cell.
> >
> > Please tell me if there is any solution of this problem.
> >
> >
> > Thanks in  advance.
> >
> > Santu Baidya
> > SRF,
> > SNBNCBS
> > kolkata-700098
> >
> >
> > "The happiest people do not always have the best of all,  they simply
> > appreciate  what they find on their way!!!" SANTU
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> _______________________________________________
> Wien mailing list
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>



-- 
*"The happiest people do not always have the best of all,* * they simply
appreciate  what they find on their way!!!" SANTU
*
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