[Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.

[Pranjal Nandi]

Dear Community,

I have a hexagonal lattice which I relaxed in VASP and then converted to cif and then cif2struct.

Then I also changed the coordinates to fraction such as 2/3 and 1/3.

However, still then I am receiving this warnings and suggestions from sgroup and x symmetry.

SPACE GROUP DOES NOT CONTAIN INVERSION
Angle Gamma is exactly 120. degrees.
If this is supposed to be a hexagonal lattice, STOP and put  H  lattice type
alpha(3) .gt. 91.0; reset to 90.1
0.000u 0.003s 0:00.00 0.0%     0+0k 0+120io 0pf+0w

SPACE GROUP DOES NOT CONTAIN INVERSION
Angle Gamma is exactly 120. degrees.
If this is supposed to be a hexagonal lattice, STOP and put  H  lattice type
alpha(3) .gt. 91.0; reset to 90.1
0.000u 0.003s 0:00.00 0.0%     0+0k 0+120io 0pf+0w

Could someone be kind to explain what parameters in the struct file I need to change so that the rounding off errors doesn’t happen and by doing x symmetry and sgroup the symmetry is detected as H?

I am unable to intrepret the issue.

Requesting your assistance.

With warm regards,
Pranjal



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