Atomic structure relaxation
Posted: Fri Nov 02, 2018 8:47 pm
Hi,
I would like to ask if it is possible to perform full atomic position relaxation in Abinit. More specifically what I mean by this is that I do not have information on the space group of crystal structure in mind and wish to allow all atomic positions to relax fully so that the result converges to a particular space group corresponding to the minimum total energy at ground state. However, Abinit seems to perform relaxation based on the symmetry groups imposed in the starting structure, i.e. I am not able to start from a random space group and hope that the end result gives the correct space group.
Is it also possible to perform structure relaxation by fixing two lattice parameters and allowing the third lattice parameter to relax to minimize energy?
Thanks so much for your kind attention!
I would like to ask if it is possible to perform full atomic position relaxation in Abinit. More specifically what I mean by this is that I do not have information on the space group of crystal structure in mind and wish to allow all atomic positions to relax fully so that the result converges to a particular space group corresponding to the minimum total energy at ground state. However, Abinit seems to perform relaxation based on the symmetry groups imposed in the starting structure, i.e. I am not able to start from a random space group and hope that the end result gives the correct space group.
Is it also possible to perform structure relaxation by fixing two lattice parameters and allowing the third lattice parameter to relax to minimize energy?
Thanks so much for your kind attention!