[Pw_forum] Supercells

[Bertrand SITAMTZE]

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



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Bertrand SITAMTZE YOUMBI
Laboratory of Material Sciences
Department of Physics
University of Yaounde I-Cameroon
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