occupation matrix rotation
Posted: Tue May 25, 2021 12:53 pm
Dear all,
may I ask if there is a way to compute the occupation matrix, which VASP prints out for LDAUPRINT = 2, in a different frame. What I meant is that VASP computes this matrix for the real spherical harmonics oriented along the global axis. However, if I want to know this projection on a different axis how should I go about it? In principle, I could rotate the global frame via the lattice vectors, which however is quite inconvenient if I have multiple distorted octahedra with different axis.
So is there a way to specify a lokal axis for this projection,
or
does anybody has a reference how to rotate the occupation matrix VASP computes by hand?
thanks for any reply.
may I ask if there is a way to compute the occupation matrix, which VASP prints out for LDAUPRINT = 2, in a different frame. What I meant is that VASP computes this matrix for the real spherical harmonics oriented along the global axis. However, if I want to know this projection on a different axis how should I go about it? In principle, I could rotate the global frame via the lattice vectors, which however is quite inconvenient if I have multiple distorted octahedra with different axis.
So is there a way to specify a lokal axis for this projection,
or
does anybody has a reference how to rotate the occupation matrix VASP computes by hand?
thanks for any reply.