Dear Kayahan, 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.
Hope this helps. Regards, Matteo On Feb 2, 2018, at 6:52 AM, Kayahan Saritas <[email protected]<mailto:[email protected]>> wrote: Hi, 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. 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. Thanks, Kayahan ORNL ———————————INPUT————————————— &CONTROL calculation = 'scf' outdir = 'pwscf_output' prefix = 'pwscf' pseudo_dir = './' / &SYSTEM celldm(1) = 1.0 degauss = 0.0005 ecutwfc = 350 Hubbard_U(1) = 5 Hubbard_U(2) = 5 ibrav = 0 input_dft = 'LDA' lda_plus_u = .true. nat = 4 nosym = .false. nspin = 2 ntyp = 3 occupations = 'tetrahedra' starting_ns_eigenvalue(1,1,1)=0 starting_ns_eigenvalue(2,1,1)=0 starting_ns_eigenvalue(3,1,1)=1 starting_ns_eigenvalue(4,1,1)=0 starting_ns_eigenvalue(5,1,1)=1 starting_ns_eigenvalue(1,2,1)=1 starting_ns_eigenvalue(2,2,1)=1 starting_ns_eigenvalue(3,2,1)=1 starting_ns_eigenvalue(4,2,1)=1 starting_ns_eigenvalue(5,2,1)=1 starting_ns_eigenvalue(1,1,2)=1 starting_ns_eigenvalue(2,1,2)=1 starting_ns_eigenvalue(3,1,2)=1 starting_ns_eigenvalue(4,1,2)=1 starting_ns_eigenvalue(5,1,2)=1 starting_ns_eigenvalue(1,2,2)=0 starting_ns_eigenvalue(2,2,2)=0 starting_ns_eigenvalue(3,2,2)=1 starting_ns_eigenvalue(4,2,2)=0 starting_ns_eigenvalue(5,2,2)=1 tot_charge = 0 tot_magnetization = 0 / &ELECTRONS conv_thr = 1e-07 electron_maxstep = 500 mixing_beta = 0.7 mixing_fixed_ns = 8 / ATOMIC_SPECIES Co1 58.933 Co.opt.upf Co2 58.933 Co.opt.upf O 15.999 O.opt.upf ATOMIC_POSITIONS alat Co1 -5.65718220 0.00578461 0.01409542 Co2 -5.64220976 -3.25742414 -4.63419238 O -8.49505366 -4.90328622 -6.94947095 O -2.78938403 -1.61155487 -2.31897499 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS cubic -2.82359317 -4.90156048 0.01386135 -5.65717990 0.00578508 0.01412863 -2.80366009 -1.61906839 -9.29643767 ———————————OUTPUT————————————— Modify starting ns matrices according to input values --- enter write_ns --- LDA+U parameters: U( 1) = 5.00000000 alpha( 1) = 0.00000000 U( 2) = 5.00000000 alpha( 2) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 2.00000 5.00000 7.00000 spin 1 eigenvalues: -0.000 -0.000 0.000 1.000 1.000 eigenvectors: 0.000 0.005 0.001 0.003 0.990 0.157 0.589 0.003 0.246 0.005 0.244 0.029 0.681 0.043 0.004 0.563 0.020 0.314 0.103 0.001 0.036 0.357 0.002 0.605 0.000 occupations: 0.994 -0.044 -0.049 -0.007 0.044 -0.044 0.251 0.107 0.161 0.386 -0.049 0.107 0.046 0.068 0.161 -0.007 0.161 0.068 0.104 0.250 0.044 0.386 0.161 0.250 0.605 spin 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 0.000 0.001 0.990 0.002 0.008 0.124 0.140 0.006 0.475 0.255 0.584 0.009 0.004 0.015 0.388 0.200 0.367 0.000 0.104 0.328 0.091 0.485 0.000 0.404 0.020 occupations: 1.000 -0.000 -0.000 -0.000 -0.000 -0.000 1.000 0.000 0.000 -0.000 -0.000 0.000 1.000 0.000 0.000 -0.000 0.000 0.000 1.000 0.000 -0.000 -0.000 0.000 0.000 1.000 atomic mag. moment = -3.000000 atom 2 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors: 0.004 0.010 0.638 0.022 0.326 0.486 0.188 0.078 0.237 0.012 0.043 0.014 0.282 0.006 0.654 0.169 0.089 0.001 0.734 0.007 0.298 0.699 0.001 0.001 0.001 occupations: 1.000 0.000 -0.000 -0.000 0.000 0.000 1.000 -0.000 -0.000 -0.000 -0.000 -0.000 1.000 -0.000 -0.000 -0.000 -0.000 -0.000 1.000 -0.000 0.000 -0.000 -0.000 -0.000 1.000 spin 2 eigenvalues: -0.000 -0.000 0.000 1.000 1.000 eigenvectors: 0.002 0.004 0.000 0.070 0.924 0.569 0.160 0.006 0.259 0.007 0.032 0.193 0.732 0.040 0.004 0.025 0.615 0.261 0.080 0.018 0.372 0.028 0.001 0.552 0.048 occupations: 0.994 0.056 -0.005 -0.054 -0.014 0.056 0.265 0.107 0.155 0.395 -0.005 0.107 0.044 0.065 0.162 -0.054 0.155 0.065 0.098 0.239 -0.014 0.395 0.162 0.239 0.599 atomic mag. moment = 3.000000 N of occupied +U levels = 14.000000 --- exit write_ns — _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum ************************************************ Matteo Cococcioni Theory and Simulation of Materials École Polytechnique Fédérale de Lausanne
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