[Wien] Space group 185 HoMnO3

[Gerhard Fecher]

Thats the usual problem with the hexagonal or trigonal structures,
I usually use Endeavour to save the cif as P1 (transform to P1 with no symmetry at all),
then the symmetry is found correctly during initialization.

In some cases the struct to cif converter does not understand all things that
Diamond places in the cif file, so its helpfull to have it as "clean" as possible
(no measured distances, angles, etc)

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von John Rundgren [jru at kth.se]
Gesendet: Dienstag, 12. Januar 2010 16:28
An: WIEN2k
Betreff: [Wien] Space group 185 HoMnO3

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