Dear Pwscf users,
I have few questions about starting_ns_eigenvalue(m,ispin,I) and the occupation
matrix for DFT+U. Am trying to fix the occupation of the d orbitals in Mn in
BiMnO3. I've used starting_ns_eigenvalue(m,ispin,I) to specify the following
occupation: 4 electrons in dz2, dyz, dx2-y2 and dxy and zero occupation for
dxz. I was expecting to get eigenvalues such as 1.000 0.000 1.000 1.000
1.000, which give the occupation of the d-orbital, but I got 0.000 1.000
1.000 1.000 1.000? i've tried different occupations of the d-orbital and I
always get the same occupation or eigenvalues : 0.000 1.000 1.000 1.000
1.000? I am not sure if I miss understand the statring_ns_eigenvalue tag or
there is something else that am missing? any help or suggestion will be
appreciated.
Wajood
Mechanical Engineering Department
MIT
This is the part of the input file related to my Question
&system
ibrav = 0,
celldm(1)= 18.013436
nat = 40,
ntyp = 3,
ecutwfc = 60,
nspin = 2,
starting_magnetization(2)=1,
occupations='smearing', smearing='gauss',
degauss=0.01
lda_plus_u=.true.
lda_plus_u_kind=1
Hubbard_U(2)=8
Hubbard_J(1,2)=1.06
starting_ns_eigenvalue(1,1,2)=1.0,
starting_ns_eigenvalue(2,1,2)=0.0,
starting_ns_eigenvalue(3,1,2)=1.0,
starting_ns_eigenvalue(4,1,2)=1.0,
starting_ns_eigenvalue(5,1,2)=1.0,
The output file is:
LDA+U parameters:
U( 2) = 8.0000 J( 2) = 1.0600 B( 2) = 0.1217
atom 9 Tr[ns(na)] (up, down, total) = 4.00000 0.19494 4.19494
spin 1
eigenvalues:
0.000 1.000 1.000 1.000 1.000
eigenvectors:
0.110 0.701 0.037 0.000 0.153
0.795 0.016 0.023 0.000 0.166
0.000 0.004 0.885 0.000 0.111
0.096 0.279 0.055 0.000 0.570
0.000 0.000 0.000 1.000 0.000
occupations:
0.890 -0.295 0.000 -0.102 0.000
-0.295 0.205 0.000 -0.276 0.000
0.000 0.000 1.000 0.000 0.000
-0.102 -0.276 0.000 0.904 0.000
0.000 0.000 0.000 0.000 1.000
spin 2
eigenvalues:
0.020 0.020 0.021 0.065 0.070
eigenvectors:
0.000 0.512 0.416 0.071 0.000
0.000 0.004 0.193 0.803 0.000
0.542 0.000 0.000 0.000 0.458
0.000 0.484 0.390 0.126 0.000
0.458 0.000 0.000 0.000 0.542
occupations:
0.023 0.010 0.000 0.005 0.000
0.010 0.056 0.000 0.014 0.000
0.000 0.000 0.043 0.000 -0.025
0.005 0.014 0.000 0.026 0.000
0.000 0.000 -0.025 0.000 0.047
atomic mag. moment = 3.805060
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