[Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

[Dr. K. C. Bhamu]

Thank you Prof Peter
It was 1-P1 sgroup.

Happy New Year !!!

Sincerely
Bhamu





On Mon, Jan 2, 2017 at 1:45 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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