[Wien] Warning during x symmetry

[shamik chakrabarti]

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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