[Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

[Matteo Cococcioni]

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 <wdiery at mit.edu> 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
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150324/842f2b73/attachment.html>