> dear all > I want to calculate electerical prorerties of ZnO in nano scale .I made > supercell 2*1*2 of zno, my results are true. Then I just increased lattice > constant 25 Ang ,but after calculation, the shape of supercell in xcrysden > was deformed . > I also attached my fdf > What is this meaning? > Is there someone can give me some tips?
> Best regards > Mahshid Dear Mahshid: What is the meaning of what? To give you some tips about what? I see that you take a compact cluster of 16 atoms (type of calculation: molecule), and impose huge translation vectors on it. If what changes is the shape of cluster, this is understandable, because it relaxes as a molecule in vacuum. (Whether this is what you really want is another question). If what changes are lattice vectors, this does not make any sense and is pure numerical noise, because your molecules are too far away to interact. Before going any further, with almost everything in your input file set to default values: Is your calculation of bulk ZnO (two atoms per unit cell) good enough? Lattice parameters, band structure OK? Good luck Andrei Postnikov
