big problem with the "lattice command"

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1

Dear axel,

the problem is with the lattice command.

Since, I also used a data file for coordination of alumina atomic positions with this potential parameters and as you see it works correctly at NVT 300K.

but, when I use the lattice command, the model collapse!

lattice custom 1 a1 4.7617 0.0 0.0 a2 -2.38085 4.0951 0.0 a3 0.0 0.0 12.9947 &
basis 0.00000 0.00000 0.35216 &
basis 0.30621 0.00000 0.25000 # based on ref 1 attahed

Regards,
Bahman

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2

LAMMPS does not do symmetry operations so you can not just input two basis atoms. You need to type in all 30 basis atoms: 12 Al (Wyckoff position 12c) and 18 O (18e) for one unit cell of R-3c Al2O3.

3

Dear Ray,

Thank you very very much for your response. I could make the Alumina unit cell by LAMMPS as per attachment.

72 fractional coordinates applied as basises in lattice command based on the existing texts.

regards,

Bahman

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