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

[Wajood A Diery]

Thank you so much.  One more question: is there a way in quantum espresso to control the occupation matrix where the user can define the occupation of the orbital in the occupation matrix?
Best
Wajood
________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Matteo Cococcioni [matteo at umn.edu]
Sent: 24 March 2015 13:56
To: PWSCF Forum
Subject: Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)

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<mailto: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

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