I have a problem, my material has a 88% hexagonal structure and 12% rhombohedral, how to define it in my input file
thank you
hexagonal and rhombohedral
Moderator: bguster
hexagonal and rhombohedral
Hello everyone
I have a problem, my material has a 88% hexagonal structure and 12% rhombohedral, how to define it in my input file
thank you
I have a problem, my material has a 88% hexagonal structure and 12% rhombohedral, how to define it in my input file
thank you
Re: hexagonal and rhombohedral
Hello Monia,
You will need to generate a supercell which contains the two parts you want. I suggest using the Atomic Simulation Environment found at https://wiki.fysik.dtu.dk/ase/. This is a python based program that will allow you to first create the two structures that you want with the symmetry to desire (here hexagonal and rhombohedral) and then combine the two structures into a single supercell calculation.
I am not an expert at using the ASE database, but I do know it is well documented and that there are plenty of examples.
Good Luck!
-- Nick
You will need to generate a supercell which contains the two parts you want. I suggest using the Atomic Simulation Environment found at https://wiki.fysik.dtu.dk/ase/. This is a python based program that will allow you to first create the two structures that you want with the symmetry to desire (here hexagonal and rhombohedral) and then combine the two structures into a single supercell calculation.
I am not an expert at using the ASE database, but I do know it is well documented and that there are plenty of examples.
Good Luck!
-- Nick
Nicholas A. Pike
Research Scientist
Research Scientist