Your structure is wrong.
Al2O3 has a rhombohedral lattice. Please read in the UG (struct file)
how to specify such a structure. (also w2web gives you hints about that):
You need to give the hexagonal unit cell (as you did), but the positions
of the atoms in rhombohedral coordinates (you did n
Dear Wien2k users
I am trying to do PBE calculations for Al2O3 by following steps
1. Genrate the structure
Al2O3 Space Group :(167)
Lattice Parameters: a=4.757 b=4.757 c=12.988
alpha=90=beta gamma=120
Positions : Al(0,0,0.35218) O(0.30625,0,1/4)
Reduce RMT by 0% : This reduces
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