[Pw_forum] Re : Supercells

[Bertrand SITAMTZE]

Dear all,

My problem with the supercell has been solved and I wanted to share it with you.

I would like to thank P.Canepa for the useful supercell program. 

To solve the problem, one could use one of the following methods:

1) Use XCrySDen as I mentioned previously, but once has to modify the number of atoms in the SYSTEM input list according to the total number of atoms in the supercell. Otherwise it will not work. Then the atoms coordinates are in angstrom.

2) Use the Canepa's supercell program to generate the coordinate in crystal units. Here also, the number of atoms in the SYSTEM input list should fit the supercell


Both methods have been successfull for me


Thanks once again for your help


Both

--- En date de : Ven 21.5.10, Bertrand SITAMTZE <siyouber at yahoo.fr> a écrit :

De: Bertrand SITAMTZE <siyouber at yahoo.fr>
Objet: [Pw_forum] Supercells
À: "pw code" <pw_forum at pwscf.org>
Date: Vendredi 21 mai 2010, 13h23

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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