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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