Srisai Nachuri @ on
How do I key in the following Lattice Parameters:
- a 3.767 Å
- b 6.435 Å
- c 6.616 Å
- α 106.182°
- β 90.000°
- γ 107.018°
For DFT calculations TiO2 with the following Fractional Coordinates
12
Ti 0.195287 0.390573 0.283762
Ti 0.900071 0.800143 0.289602
Ti 0.804713 0.609427 0.716238
Ti 0.099929 0.199857 0.710398
O 0.941648 0.883296 0.630021
O 0.361932 0.723863 0.293397
O 0.867189 0.734378 0.995291
O 0.058352 0.116704 0.369979
O 0.263489 0.526978 0.652500
O 0.132811 0.265622 0.004709
O 0.736511 0.473022 0.347500
O 0.638068 0.276137 0.706603
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Tanya Faltens @ on
Have you tried (using the siesta module)
- select triclinic (arbitrary angles)
- select new (upload the positions, using fractional units)
https://docs.google.com/document/d/1XX58xnwoUAq2tZdQ97op_q3QUuojqQl2gVj214HLcJk/edit?usp=sharing
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