[Wien] (no subject)

[sikandar azam]

Dear All
I am making the supercell but i am facing some problem


-----> continue with symmetry (old case.struct) or use/edit case.struct_sgroup ? (c/e)
c
>   symmetry    (11:42:54)  alpha(3) .lt. 89.8; reset to 90.1
 alpha(2) .gt. 91.0; reset to 90.1
0.000u 0.020s 0:00.04 50.0%     0+0k 256+128io 1pf+0w
WARNING: YOU MUST MOVE THE ORIGIN (see  wa.outputs )
YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP ( case.struct_sgroup )
-----> check in  wa.outputs  the symmetry operations,
       the point symmetries and compare with results from sgroup
       if you find errors (often from rounding errors of positions), apply x patchsymm
-----> continue with lstart or edit the wa.struct_st file (c/e/x)
c
STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see  case.outputs )


Please help me in this regards
sikander
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