[Wien] Guidance require for structure generation

[Peter Blaha]

Without atomic positions one cannot create a structure.

Am 03.07.2014 19:46, schrieb Naseem Hassan:
> Dear Wien2k experts
>
> I am reporting this difficulty after going through mailing list and
> literature review. Kindly guide how can I generate structure file with
> the following information.
>
> Compound Formula:           V3S7Cl
> Space Group:                     C mmm#65 Orthorhombic
> lattice parameters:              a=20.6   b=3.8, c=3.9
>
> I need *general structure file* for this compound I will try to remove
> error associated with RMTs and other initializing parameters by my self.
>
> Alternatively,
>
> If I select 3 atoms in the structure generation and I insert all the
> parameters as stated above then I just miss the position of three atoms
> in the structure file. In order to fill the positions I checked the
> wycoff psoitions from the Bilbao Crystallographic server but I am unable
> to understand which position should I give. *If this approach is
> correct* then kindly just *provide the positions* which I can fill at
> least ideal positions for this kind of space group so that I can fill
> and later on I will relax my structure to get actual positons. Kindly do
> guide.
>
> Best Regards
> Naseem Hassan
>
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671