Dear Wajood, it is not a problem. the eigenvalues are printed in growing order. the important thing is that you get the xz state corresponding to the 0 eigenvalue. and it seems to be the case (although it is not a pure xz and has a component on z^2)
regards, Matteo On Tue, Mar 24, 2015 at 6:30 PM, Wajood A Diery <[email protected]> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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