[Wien] Guidance require for structure generation

[Naseem Hassan]

Thank You All.

I benefited from all of you on mailing list. You are absolutely right I
should learn instead of spoon feeding. I can understand fully that experts
are already handling the burden of below average questions.

Inspite of all your recommendation I wish that someone should suggest a
road map of topics that leads to solution of making new structure in
WIEN2k. I see many emails on mailing list that suggest the similar kind of
problem of making structure for a specific space group. I really wanted to
learn this but always lost in multiple topics. Many of seniors to whom I
know personally know can not solve this problem. Just suggesting, that it
will beneficial for newcomers if someone can prepare a tutorial on this
issue. We sometimes do not work on compounds just because we cannot make
structure file in wien2k.

Best Regards
Naseem



On Fri, Jul 4, 2014 at 1:16 PM, Juan Manuel Perez Mato <wmppemam at lg.ehu.es>
wrote:

> Please, learn some elementary crystallography in the International year of
> crystallography.
>
> regards,
>
> J. Manuel Perez-Mato
> Fac. Ciencia y Tecnologia,
> Universidad del Pais Vasco, UPV
> 48080 BILBAO,
> Spain
>
> tel. +34 946012473
> fax. +34 946013500
> ***************************************************
>
> El 04/07/2014, a las 02:37, Naseem Hassan escribió:
>
> 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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>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
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>>>
>>>
>> --
>> Peter Blaha
>> Inst.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
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>> wien at zeus.theochem.tuwien.ac.at/index.html
>>
>
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