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:
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
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
aut
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
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
roa
Hello Naseem,
The problem you have is a lack of information. The spacegroup and
stoichiometry still give you freedom through wyckoff positions to create
a variety of structures.
There are multiple avenues you can take. The first is to search the
literature and databases (COD: http://www.crys
Hello Naseem,
Maybe there is a misunderstanding here.
The point is NOT that people don't want to help you on that topic; the point is
that they just CANNOT do it.
The starting point of doing electronic structure calculation is the knowledge
of ALL the crystallographic data on the system. That
Really appreciate last two responses. Thank you both of you Sir.
Everyone helped me on many occasions. I am grateful to all of you.
Best regards
Naseem
On Fri, Jul 4, 2014 at 3:04 PM, Michael Sluydts
wrote:
> Hello Naseem,
>
> The problem you have is a lack of information. The spacegroup and
FYI, there is also the "Determining Structure from Symmetry" slides in
the "The International Tables for Crystallography" lecture notes at:
https://chemistry.osu.edu/~woodward/chem_754_files/Page405.htm
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