[Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

[Peter Blaha]

Yes, you should use   H  lattice type.

This avoids rounding problems from non-integer lattice vectors, ....


On 12/31/2016 02:53 PM, Dr. K. C. Bhamu wrote:
> Dear Prof. Peter
> During the initialisation of a functionalised hexagonal 2D structure, I
> am getting the below message.
>
> 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
> 0.0u 0.0s 0:00.01 0.0% 0+0k 0+224io 0pf+0w
>
>
> Is this a type of error? Should I put "H" lattice type of may continue?
>
>
> Wishing you all a very Happy New Year!!!
>
> Cheers ...!!!
>
> Sincerely
>
> Dr. K. C. Bhamu
> (UGC-Dr. D. S. Kothari Postdoc Fellow)
> Department of Physics
> Goa University, Goa-403 206
> India
> Mob. No.  +91-9975238952
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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