where is your structure from ?
if you have a cif file, transform the structure to P1 maybe on the Bilbao
crytallographic server (take care on the relevant digits) and let the Wien2k
initialisation do the job for you
check the structure in the structure editor after you accepted the one found by
Wien2k, before continuing with symmetry
However on the bilbao server you find also other tools to convert the
structures from one to another setup and/or file format (unfortumnately maybe
not for Wien2k)
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik
chakrabarti [shamik15041...@gmail.com]
Gesendet: Mittwoch, 24. April 2024 13:04
An: A Mailing list for WIEN2k users
Betreff: [Wien] Warning during x symmetry
Dear Wien2k users,
I am started to simulate structure of NiS2 (file attached),
which showed an warning during x symmetry
SPACE GROUP CONTAINS INVERSION
BUT ATOMS SHOULD BE SHIFTED BY -0.00000000 2.76745775 -1.60073365
(NOTE: You must convert carthesian to internal coordinates)
alpha(3) .lt. 89.8; reset to 90.1
0.003u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
I have tried to change the origin by changing the coordinates. However, the
changed structure exhibit Rmt overlap
Any comment would be highly appreciated.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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