Hello everyone,
I am trying to generate a 2x2x2 supercell of Germanene using Vesta, once that is done, I export the data in XYZ.file (germanene.xyz), then I copy all the atomic position and paste in my Quantum Espresso input file (Ge.in). However, when I try to visualize the supercell with Xcrysden in quantum espresso, I obtain something quite different of what I expect to have. Can someone help me?
There are two small mistakes in the QE input file. Namely, you have only one atomic species, ntyp=1 and 24 atoms, nat=24.
xcrysden might get confused by looking at only 12 atoms. If this does not help, you should probably try to describe better what you see strange.
cheers,
Roberto
Hi Roberto,
Thank you for your answer. Indeed I did a mistake in my input file. I corrected it by taking the appropriate number of atoms (only those in the lattice).Also, my atomic positions were in Angstrom so no need to specify celldm aigain. Then, I also forgot to update my Cell_parameter.
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