[Wien] Space group 185 HoMnO3

[Laurence Marks]

Edit lines such as
0.3333  0.6667
to
0.3333333333  0.6666666667

Wien2k uses 8 significant figures and 0.3333 is being interpreted as
0.333300000 so the first atom is not exactly at the symmetry point
1/3, 2/3.

Sometimes x patchsymm can help (then look at case.struct_new and
case.outputsymm)

2010/1/12 John Rundgren <jru at kth.se>:
> Dear All,
> When w2web is applied to HoMnO3.cif (space group 185, 30 atoms/UC), it
> generates HoMnO3.struct (46 atoms/UC), see Attachments. The .struct
> entries are,
> O1 MULT=2
> O2      12 (4 are correct, the rest are repetitions)
> O3      6
> O4      6
> Mn      6
> Ho1     2
> Ho2     12 (4 are correct, the rest are repetitions).
>
> As a consequence, CrysDen is embarrassed and goes terribly slow. When I
> clean up HoMnO3.struct manually, XCrysden is quick as usual.
>
> However, when I make "initialize calc.", w2web goes back to the
> incorrect structure. It starts calculating NN distances between Ho2 and
> itself, which are, of course, equal to zero. Stop.
>
> How can one make w2web understand HoMno3.cif ?
> Thanks in advance,
> John
>
> --
> John Rundgren
> Department of Theoretical Physics, AlbaNova University Center,
> Royal Institute of Technology (KTH), SE-10691 Stockholm, Sweden
> fax +46 8 5537 8216, voice +46 8 5537 8171,
> home page http://www.theophys.kth.se/~jru
>
>
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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.