[Wien] ROT DEF error

[Stefaan Cottenier]

>    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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