<div dir="ltr"><div><div><div><br></div>Dear Wajood,<br><br></div><div>to be precise: the starting_ns_eigenvalue flag allows you to change the eigenvalue keeping the eigenvector fixed at what it was after the first iteration (i.e., when the first non trivial occupation matrix is obtained).<br></div>But I still do not understand what you want to do. What is the difference between "filling of d levels" and "eigenvalues of the occupation matrix"? What do you mean exactly for "d levels"? If you mean Kohn-Sham states yes, you can change their occupations (there is a card to do that, after you choose occupations = 'from_input" if I'm not wrong) but they are not going to be purely d states (i.e. they are not going to correspond exactly to Bloch sums of atomic d states). Maybe some will but it all depends on the electronic structure of the system. <a name="14c513f9f56090e3_starting_ns_eigenvalue(m,ispin,I)"><br><br></a></div><a name="14c513f9f56090e3_starting_ns_eigenvalue(m,ispin,I)">Matteo<br></a><div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 25, 2015 at 2:53 PM, Wajood A Diery <span dir="ltr"><<a href="mailto:wdiery@mit.edu" target="_blank">wdiery@mit.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div style="direction:ltr;font-family:Tahoma;color:rgb(0,0,0);font-size:10pt">Dear Matteo,<br>
I dont think this is what am doing. As far as I understand, <a name="14c513f9f56090e3_idp81472"></a><a name="14c513f9f56090e3_starting_ns_eigenvalue(m,ispin,I)">starting_ns_eigenvalue(m,ispin,I) overwrites the mth eigenvalue not the occupation matrix it self. My question was if i can define
the occupation matrix that corresponds to different filling of the d levels.<br>
Best<br>
Wajood<br>
</a><br>
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<div style="direction:ltr"><font face="Tahoma" color="#000000"><b>From:</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] on behalf of Matteo Cococcioni [<a href="mailto:matteo@umn.edu" target="_blank">matteo@umn.edu</a>]<br>
<b>Sent:</b> 25 March 2015 09:24<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)<br>
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<div>Dear Wajood,<br>
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isn't this what you are already doing?<br>
<br>
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Matteo<br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Mar 25, 2015 at 11:33 AM, Wajood A Diery <span dir="ltr">
<<a href="mailto:wdiery@mit.edu" target="_blank">wdiery@mit.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div style="direction:ltr;font-family:Tahoma;color:rgb(0,0,0);font-size:10pt">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?<br>
Best<br>
Wajood<br>
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<div style="direction:ltr"><font face="Tahoma" color="#000000"><b>From:</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">
pw_forum-bounces@pwscf.org</a> [<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] on behalf of Matteo Cococcioni [<a href="mailto:matteo@umn.edu" target="_blank">matteo@umn.edu</a>]<br>
<b>Sent:</b> 24 March 2015 13:56<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] DFT+U and starting_ns_eigenvalue(m,ispin,I)<br>
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<div>Dear Wajood,<br>
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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)<br>
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regards,<br>
<br>
</div>
Matteo<br>
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<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Mar 24, 2015 at 6:30 PM, Wajood A Diery <span dir="ltr">
<<a href="mailto:wdiery@mit.edu" target="_blank">wdiery@mit.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div style="direction:ltr;font-family:Tahoma;color:rgb(0,0,0);font-size:10pt">Dear Pwscf users,<br>
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.
<br>
Wajood<br>
Mechanical Engineering Department<br>
MIT<br>
This is the part of the input file related to my Question<br>
&system<br>
ibrav = 0,<br>
celldm(1)= 18.013436<br>
nat = 40,<br>
ntyp = 3,<br>
ecutwfc = 60,<br>
nspin = 2,<br>
starting_magnetization(2)=1,<br>
occupations='smearing', smearing='gauss',<br>
degauss=0.01<br>
lda_plus_u=.true.<br>
lda_plus_u_kind=1<br>
Hubbard_U(2)=8<br>
Hubbard_J(1,2)=1.06<br>
starting_ns_eigenvalue(1,1,2)=1.0,<br>
starting_ns_eigenvalue(2,1,2)=0.0,<br>
starting_ns_eigenvalue(3,1,2)=1.0,<br>
starting_ns_eigenvalue(4,1,2)=1.0,<br>
starting_ns_eigenvalue(5,1,2)=1.0, <br>
<br>
<br>
The output file is:<br>
LDA+U parameters:<br>
U( 2) = 8.0000 J( 2) = 1.0600 B( 2) = 0.1217<br>
atom 9 Tr[ns(na)] (up, down, total) = 4.00000 0.19494 4.19494<br>
spin 1<br>
eigenvalues: <br>
0.000 1.000 1.000 1.000 1.000<br>
eigenvectors:<br>
0.110 0.701 0.037 0.000 0.153<br>
0.795 0.016 0.023 0.000 0.166<br>
0.000 0.004 0.885 0.000 0.111<br>
0.096 0.279 0.055 0.000 0.570<br>
0.000 0.000 0.000 1.000 0.000<br>
occupations:<br>
0.890 -0.295 0.000 -0.102 0.000<br>
-0.295 0.205 0.000 -0.276 0.000<br>
0.000 0.000 1.000 0.000 0.000<br>
-0.102 -0.276 0.000 0.904 0.000<br>
0.000 0.000 0.000 0.000 1.000<br>
spin 2<br>
eigenvalues: <br>
0.020 0.020 0.021 0.065 0.070<br>
eigenvectors:<br>
0.000 0.512 0.416 0.071 0.000<br>
0.000 0.004 0.193 0.803 0.000<br>
0.542 0.000 0.000 0.000 0.458<br>
0.000 0.484 0.390 0.126 0.000<br>
0.458 0.000 0.000 0.000 0.542<br>
occupations:<br>
0.023 0.010 0.000 0.005 0.000<br>
0.010 0.056 0.000 0.014 0.000<br>
0.000 0.000 0.043 0.000 -0.025<br>
0.005 0.014 0.000 0.026 0.000<br>
0.000 0.000 -0.025 0.000 0.047<br>
atomic mag. moment = 3.805060<br>
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