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
NiS2_E2_check.struct
Description: Binary data
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