Hello!
I was considering to simulate a of alluminum coated with a layer of titanium diboride.
The first material is a face centered cubic and the second a hexagonal one. So they have different primitive vectors.
Could you suggest what I should do with the primitive vectors in the POSCAR file? :?
POSCAR File - Primitive vectors
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egkog
POSCAR File - Primitive vectors
Last edited by egkog on Wed Jul 04, 2012 10:06 pm, edited 1 time in total.
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POSCAR File - Primitive vectors
1. Construct the Al layer. Use corresponding vectors of the Al cell.
2. Look for such plane of the TiB2 structure which have vectors similar to vectors of the Al cell.
3. Construct the layer of TiB2.
Note that you can combine many cells of Al with many cells of TiB2.
2. Look for such plane of the TiB2 structure which have vectors similar to vectors of the Al cell.
3. Construct the layer of TiB2.
Note that you can combine many cells of Al with many cells of TiB2.
Last edited by admin on Wed Jul 11, 2012 3:17 pm, edited 1 time in total.