[Wien] Guidance require for structure generation

[Naseem Hassan]

Dear Sir,

Every space group has some ideal positions. From little experience in the
past, I believe on selecting 3 atoms in the start of structure generation
and assigning positions for three atoms will give the primitive cell for
this space group. In this primitive cell other positions appear
automatically by Wien2k. Does a space group has not ideal positions ?. I
need ideal positions for three atoms and then I will relax the structure to
actual positions for this compound. Modeling a material is possible without
experimental results. I am hopeful that you will propose some kind of
solution.

Thank you
Best Regards
Naseem Hassan




On Fri, Jul 4, 2014 at 1:22 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
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