I am trying to calculated EFG for Zr metal doped with Ta.
However, I am having problem in dstart. Even for pure Zr metal
ROT DEF error is coming.
I have attached the struct file.

Were these coordinates generated by sgroup, or did you insert them yourselves? Please try

x sgroup

and look in case.struct_sgroup. The proper coordinates for a hexagonal cell are

ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.75000000
          MULT= 2          ISPLIT= 4
      -1: X=0.66666667 Y=0.33333333 Z=0.25000000

Stefaan
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