[Wien] Hexagonal structure generation

[Chandrika]

Many thanks Nandan and Peter for your help. With these inputs I could derive 
the SG 186.
Best wishes,
Chandrika

----- Original Message ----- 
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, April 12, 2006 8:58 PM
Subject: Re: [Wien] Hexagonal structure generation


>I hope it is clear for you that when you specify SG 186 in structgen,
> you should only give ONE of the equivalent positions:
>
>> Si  0.00000000  0.00000000  0.00000000
>  generated automatically > Si  0.00000000  0.00000000  0.50000000
>> C   0.00000000  0.00000000  0.18750000
>  generated automatically > C   0.00000000  0.00000000  0.68750000
>> Si  0.33333333  0.66666667  0.24982500
>  generated automatically > Si  0.66666667  0.33333333  0.74982500
>> C   0.33333333  0.66666667  0.43732500
>  generated automatically > C   0.66666667  0.33333333  0.93732500
>
>
>> Hello,
>> I am trying to work with a hexagonal system (186) C46v-P63mc.
>> I generated the template in many different ways but always the space 
>> group changes in sgroup.First I chose the particular space group with 4 
>> atoms and gave one position (first position) for all atoms. I also tried 
>> with 2 atoms and 2 + 2 positions by chosing H as well as space group 186. 
>> In all cases there is a change in space group. I have read the mailing 
>> list discussions but have not been able to understand this.
>> The inputs were
>> 4HSiC    a =3.07, c = 10.06
>> Lattice coordinates
>> Si  0.00000000  0.00000000  0.00000000
>> Si  0.00000000  0.00000000  0.50000000
>> C   0.00000000  0.00000000  0.18750000
>> C   0.00000000  0.00000000  0.68750000
>> Si  0.33333333  0.66666667  0.24982500
>> Si  0.66666667  0.33333333  0.74982500
>> C   0.33333333  0.66666667  0.43732500
>> C   0.66666667  0.33333333  0.93732500
>> Please suggest how I can get the specific space group (186).
>> Thank you in advance,
>> Best wishes
>> Chandrika
>>
>
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: 
> http://info.tuwien.ac.at/theochem/
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