Dear All,
Description of the partial DOSs are given as follows:
DOScorr(sp)proj(i)(m)_(n).dat: Sames as above, but printed as orbitally resolved matrix in indices (m) and (n). For d orbitals, it gives separately the DOS for, e.g., dxy, dx2−y2, and so on.
I guess that the i index refers to the l-quntum number, i.e., 0 for s orbital, 1 for p orbital, an so on. But, it is not clear the definition of m and n indexes. For example, we expect to have 5=(2_2+1) partial DOSs for spin up d orbitals and 5=(2_2+1) partial DOSs for spin down d orbitals. So, totally 10 partial DOSs for d orbital. But, we ran LDA+DMFT for Ce and found 12 partial DOSs for d orbital.
We cannot correspond the m and n symbols to the partial DOSs so that we can distinguish which one is dxy or which one is dx^2-y^2.
Would you define the i, n, and m indexes more clearly?
Best,
S. Jalali
Dear All,
Description of the partial DOSs are given as follows:
DOScorr(sp)proj(i)(m)_(n).dat: Sames as above, but printed as orbitally resolved matrix in indices (m) and (n). For d orbitals, it gives separately the DOS for, e.g., dxy, dx2−y2, and so on.
I guess that the i index refers to the l-quntum number, i.e., 0 for s orbital, 1 for p orbital, an so on. But, it is not clear the definition of m and n indexes. For example, we expect to have 5=(2_2+1) partial DOSs for spin up d orbitals and 5=(2_2+1) partial DOSs for spin down d orbitals. So, totally 10 partial DOSs for d orbital. But, we ran LDA+DMFT for Ce and found 12 partial DOSs for d orbital.
We cannot correspond the m and n symbols to the partial DOSs so that we can distinguish which one is dxy or which one is dx^2-y^2.
Would you define the i, n, and m indexes more clearly?
Best,
S. Jalali