Hello everybody!
Anybody knows any software to generate initial configuration for AL2O3? Any advice or comment mostly is appreciated.
Thanks Steve and those who help us with your helpful responses.
Fateme
Hello everybody!
Anybody knows any software to generate initial configuration for AL2O3? Any advice or comment mostly is appreciated.
you can use lammps for that. you define the lattice, create a suitable
unit cell and then use create_atoms plus displace_atoms to put atoms
at the positions in the unit cell.
axel
If you just want a regular lattice for Al2O3, then the
lattice command can define it and create_atoms should
be able to populate the simulation box with that lattice.
You don't normally need the displace_atoms command.
Steve
Here you go. This is 30 atom unit cell (not primitive for Al2O3). The box dimensions are written on the top of the file.
Best Regards,
Vikas
Al2O3_2.car (2.54 KB)
Thank you for the replys and help. I tried LAMMPS using lattice hex and creat_ atoms commands. it produces the same numbers of Al and O ( instead of 3 O for every 2 Al)! is there any command or method in LAMMPS to put oxigen on the corners of a hexagonal unit cell and AL in the middle of that unit cell!?
Vikas:
Thanks for the attached file, I am wondering how I can use these data to produce 300 more atoms!is it possible to use LAMMPS for generating additional atoms from these 30 atoms?
Fateme
Dear Fatemeh,
Use replicate command.You can generate as many multiples of 30 as you want.
The lattice custom command can create any lattice you want, with any basis
vectors, unit cell, basis atoms, etc. See the lattice doc page for details.
Steve
Dear Vikas:
Thank you so much! it is working and now I have my data file with desired number of atoms:-)
Regards,
Fatemeh