[Wien] Strcut file: for crystal structures other than cubic.

[koitzsch]

Dear Dr. Neerja,


I am not sure if I understand what you would like to obtain:


maybe this is all to basic:
But in order to calculate the electronic structure of a system you need to
know the lattice (unit cell) and the basis (the atomic coordinates in the
unit cell). Without this knowledge, the atomic coordinates are not specified
and it does not make sense to to try to calculate the electronic
properties - you have to know the atomic structure of the material
beforehand!

Now the Initialization procedure of Wien2k is a nice tool to handle atomic
positions, which you have obtained e.g. from Pearssons Handbook on
Crystallographic Data etc. since it generates equivalent atomic positions
via respecting the space group you have provided.
Simple Example: if you have Si (two interpenetrating fcc lattices), you have
the second basis atom at 1/4,1/4,1/4 and due to the cubic symmetry you have
of course an equivalent atom at 3/4,3/4,3/4, The latter one you don't have
to type in because you have already provided the space group...

But even better: if you type in all atom positions, symmetry will find the
space group for you - so both cases are supported...

Regarding the specific structure of the struct file, I guess that you have
to respect, but you can do copy paste for the atomic positions.. and since
you normally don't have hundreds of atoms this should be OK?

Best Regards

Christian Koitzsch
Uni Neuchatel
Dep. of Physics
CH-2000 Neuchatel
Switzerland



----- Original Message ----- 
From: "Neerja" <neerja at ipr.res.in>
To: "WIEN2K-Mailing List" <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, November 13, 2003 9:03 PM
Subject: [Wien] Strcut file: for crystal structures other than cubic.


>
> Dear All,
> Once I had asked, to make struct file for any system, we should know
> co-ordinates of atoms in the system and is there any facility with WIEN2k,
> by using that, we can get co-ordinates than I got this answer that
> co-ordinates, we have to take somewhere else....
>
>
> Now the question is, if we take co-ordinates from somewhere else, WIEN2k
> have any facility, which will make them compaitable with code or what are
> the constraints??  by using them, WEIN2k will make them compatible.
>
> Or, what changes we have to make, for using that co-ordinates with WIEN2k.
>
>
> Regards
> Neerja
>
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