[Wien] Space group 185 HoMnO3

[Gerhard Fecher]

good remark, , it annoys me also from time to time
John
you have to do the same if you use the cif File I was sending to you
I forgot to mention that

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 Caroline Röhr [caroline at ruby.chemie.uni-freiburg.de]
Gesendet: Dienstag, 12. Januar 2010 17:06
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Space group 185 HoMnO3

dear john.

it looks as if it is a typical "rounding error". only sites
with 1/3 positional parameters are affected. you can
try to change 0.3333 againt 0.3333333333333 and
0.6667 against 0.6666666666667 in the cif-file.

caroline.


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