How to treat symmetry of magnetic supercell?
Posted: Mon May 19, 2008 8:36 pm
I want to perform geometry optimization on a crystal structure with/without different magnetic structure type(collinear spin).
Some magnetic type can be achieved by directly adding magnetic moment to the atoms in the unit cell.(use MAGMOM on original POSCAR)
Others need a double or quadruple supercell in different directions(use MAGMON on a supercell POSCAR generated from the original POSCAR)
But for supercell, VASP seems can not detect the correct symmetry of supercell automatically as the unit cell.
So, my question is how can I perform the calculation on the supercell which has the same space group structure of unit cell but just has some different magnetic structure?
Can I set some symmetry restrictions on my crystal structure by hand?
PS: In my study, I assume the magnetic moment doesn't break the symmetry of the original non-magnetic one, just cause relaxation of lattice parameters and displacement of atoms inside the unitcell.
<span class='smallblacktext'>[ Edited ]</span>
Some magnetic type can be achieved by directly adding magnetic moment to the atoms in the unit cell.(use MAGMOM on original POSCAR)
Others need a double or quadruple supercell in different directions(use MAGMON on a supercell POSCAR generated from the original POSCAR)
But for supercell, VASP seems can not detect the correct symmetry of supercell automatically as the unit cell.
So, my question is how can I perform the calculation on the supercell which has the same space group structure of unit cell but just has some different magnetic structure?
Can I set some symmetry restrictions on my crystal structure by hand?
PS: In my study, I assume the magnetic moment doesn't break the symmetry of the original non-magnetic one, just cause relaxation of lattice parameters and displacement of atoms inside the unitcell.
<span class='smallblacktext'>[ Edited ]</span>