Dear Wajood, isn't this what you are already doing?
Matteo On Wed, Mar 25, 2015 at 11:33 AM, Wajood A Diery <[email protected]> wrote: > 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:* [email protected] [[email protected]] on behalf > of Matteo Cococcioni [[email protected]] > *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 <[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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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