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Dear Kayahan,
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<div class="">I might be wrong (I cannot check right now, and the code might have changed in that part) but I seem to remember that by fixing occupations from input you only change the eigenvalues of the occupation matrix, not the eigenvectors. In other words,
you are not forcing occupation 1 on the zy and xy states but on the third and fifth eigenstates of the occupation matrix (putting all other to zero). This is done after the first iteration. So, in order to understand how you want to modify it, you have to
look at the occupation matrix for the species of interest after the first diagonalization.</div>
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<div class="">Hope this helps.</div>
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<div class="">Regards,</div>
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<div class="">Matteo</div>
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<blockquote type="cite" class="">
<div class="">On Feb 2, 2018, at 6:52 AM, Kayahan Saritas <<a href="mailto:saritaskayahan@gmail.com" class="">saritaskayahan@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class=""><span style="font-family: Helvetica; font-size: 12px;" class="">Hi, </span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">I have been using the starting_ns_eigenvalue keyword in order to force the system a specific occupation of orbitals at the initial steps of scf optimization. This is for the QE-5.3.0 (I know it
is old version, I have to use this one for compatibility issues with a quantum Monte Carlo code, so some of the settings in my input may look unusual for the same reason). My input is the following below the post, it is basically AFM-II structure for rocksalt
CoO, it has a some rhombohedral distortion that is observed around 0K.</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">I am following the starting_ns_eigenvalue(m,ispin,l) notation in pw.x manual, for example starting_ns_eigenvalue(1,1,1)=1 would mean that for species 1, majority spin in dz2 orbital, occupation
is set to 1. I borrowed the order of m values from projwfc.x manual. So in the input, I intend to set occupations at dzy and dxy orbitals equal to one for species 1, minority spin (and species 2, majority spin). However, when I read the output, I get the following
order (given below) during the first scf step. According to that 4th and 5th orbitals have an occupation of 1, not the 3rd and 5th that I asked in the input. Is it that QE grouping occupied and unoccupied orbitals together such that the order doesn’t matter
or am I making a mistake in giving the right setup at the input. I would appreciate your feedback. </span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">Thanks, </span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">Kayahan</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">ORNL</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">———————————INPUT—————————————</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">&CONTROL</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> calculation = 'scf'</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> outdir = 'pwscf_output'</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> prefix = 'pwscf'</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> pseudo_dir = './'</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">/</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">&SYSTEM</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> celldm(1) = 1.0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> degauss = 0.0005</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> ecutwfc = 350</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> Hubbard_U(1) = 5</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> Hubbard_U(2) = 5</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> ibrav = 0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> input_dft = 'LDA'</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> lda_plus_u = .true.</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> nat = 4</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> nosym = .false.</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> nspin = 2</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> ntyp = 3</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> occupations = 'tetrahedra'</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(1,1,1)=0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(2,1,1)=0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(3,1,1)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(4,1,1)=0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(5,1,1)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(1,2,1)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(2,2,1)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(3,2,1)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(4,2,1)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(5,2,1)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(1,1,2)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(2,1,2)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(3,1,2)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(4,1,2)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(5,1,2)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(1,2,2)=0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(2,2,2)=0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(3,2,2)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(4,2,2)=0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> starting_ns_eigenvalue(5,2,2)=1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> tot_charge = 0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> tot_magnetization = 0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">/</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">&ELECTRONS</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> conv_thr = 1e-07</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> electron_maxstep = 500</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> mixing_beta = 0.7</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> mixing_fixed_ns = 8</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">/</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">ATOMIC_SPECIES</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> Co1 58.933 Co.opt.upf</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> Co2 58.933 Co.opt.upf</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> O 15.999 O.opt.upf</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">ATOMIC_POSITIONS alat</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> Co1 -5.65718220 0.00578461 0.01409542</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> Co2 -5.64220976 -3.25742414 -4.63419238</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> O -8.49505366 -4.90328622 -6.94947095</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> O -2.78938403 -1.61155487 -2.31897499</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">K_POINTS automatic</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> 4 4 4 0 0 0</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">CELL_PARAMETERS cubic</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> -2.82359317 -4.90156048 0.01386135</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> -5.65717990 0.00578508 0.01412863</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> -2.80366009 -1.61906839 -9.29643767 </span><br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">———————————OUTPUT—————————————</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">Modify starting ns matrices according to input values</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">--- enter write_ns ---</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">LDA+U parameters:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">U( 1) = 5.00000000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">alpha( 1) = 0.00000000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">U( 2) = 5.00000000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">alpha( 2) = 0.00000000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">atom 1 Tr[ns(na)] (up, down, total) = 2.00000 5.00000 7.00000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> spin 1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> eigenvalues:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.000 -0.000 0.000 1.000 1.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> eigenvectors:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.000 0.005 0.001 0.003 0.990</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.157 0.589 0.003 0.246 0.005</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.244 0.029 0.681 0.043 0.004</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.563 0.020 0.314 0.103 0.001</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.036 0.357 0.002 0.605 0.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> occupations:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.994 -0.044 -0.049 -0.007 0.044</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.044 0.251 0.107 0.161 0.386</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.049 0.107 0.046 0.068 0.161</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.007 0.161 0.068 0.104 0.250</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.044 0.386 0.161 0.250 0.605</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> spin 2</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> eigenvalues:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">1.000 1.000 1.000 1.000 1.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> eigenvectors:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.000 0.001 0.990 0.002 0.008</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.124 0.140 0.006 0.475 0.255</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.584 0.009 0.004 0.015 0.388</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.200 0.367 0.000 0.104 0.328</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.091 0.485 0.000 0.404 0.020</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> occupations:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">1.000 -0.000 -0.000 -0.000 -0.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.000 1.000 0.000 0.000 -0.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.000 0.000 1.000 0.000 0.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.000 0.000 0.000 1.000 0.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.000 -0.000 0.000 0.000 1.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">atomic mag. moment = -3.000000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">atom 2 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> spin 1</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> eigenvalues:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">1.000 1.000 1.000 1.000 1.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> eigenvectors:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.004 0.010 0.638 0.022 0.326</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.486 0.188 0.078 0.237 0.012</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.043 0.014 0.282 0.006 0.654</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.169 0.089 0.001 0.734 0.007</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.298 0.699 0.001 0.001 0.001</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> occupations:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">1.000 0.000 -0.000 -0.000 0.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.000 1.000 -0.000 -0.000 -0.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.000 -0.000 1.000 -0.000 -0.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.000 -0.000 -0.000 1.000 -0.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.000 -0.000 -0.000 -0.000 1.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> spin 2</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> eigenvalues:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.000 -0.000 0.000 1.000 1.000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> eigenvectors:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.002 0.004 0.000 0.070 0.924</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.569 0.160 0.006 0.259 0.007</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.032 0.193 0.732 0.040 0.004</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.025 0.615 0.261 0.080 0.018</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.372 0.028 0.001 0.552 0.048</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class=""> occupations:</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.994 0.056 -0.005 -0.054 -0.014</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">0.056 0.265 0.107 0.155 0.395</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.005 0.107 0.044 0.065 0.162</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.054 0.155 0.065 0.098 0.239</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">-0.014 0.395 0.162 0.239 0.599</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">atomic mag. moment = 3.000000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">N of occupied +U levels = 14.000000</span><br style="font-family: Helvetica; font-size: 12px;" class="">
<span style="font-family: Helvetica; font-size: 12px;" class="">--- exit write_ns —</span><br style="font-family: Helvetica; font-size: 12px;" class="">
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<div class="">Matteo Cococcioni</div>
<div class="">Theory and Simulation of Materials</div>
<div class="">École Polytechnique Fédérale de Lausanne</div>
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