[Pw_forum] Supercells

[Phillip Nyawere]

If the cell spacing was 1 unit for the unit cell then divide it by two for 2
unit cells. Place the atoms manually at this new spacing and then view in
the xcrysden. It requires a lot of practice but after sometime you will be
used to it.
Cheers

On Fri, May 21, 2010 at 2:23 PM, Bertrand SITAMTZE <siyouber at yahoo.fr>wrote:

> Dear all,
>
> I wanted to built a supercell for my system in QE. I went through the forum
> and saw some procedures. I followed this:
>
> 1. Upload the unit cell in XcrySDen, display the asymmetric unit, modify
> the number of unit drawn to fit the shape of the desired supercell (2*2*2)
> and then save the XSF file.
>
> 2. From the XSF file, the coordinates of atoms in the supercell are
> obtained, in angstrom.
>
> But the problem is with the CELL. How should I built the CELL parameters
> and read the final structure with XCrySDen?
>
>
> Note: I choosed the same ibrav as for the unit cell, then multiply the
> celldm by 2, but the structure does'nt look fine in XCrySDen.
>
> Thans for your help
>
>
>
> *************************
> Bertrand SITAMTZE YOUMBI
> Laboratory of Material Sciences
> Department of Physics
> University of Yaounde I-Cameroon
> ************************************
>
>
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>


-- 
Phillip W. Otieno Nyawere,
Kabarak University,
Dept of Physics & Mathematics,
P.O Box Private Bag - 20157,
Kabarak, Kenya.
Tel +254728342054
pnyawere at gmail.com, potieno at kabarak.ac.ke

The battle belongs to the Lord.
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