Dear All,<br><br>i write you as i need to know the occupancies of d states in my calculations and i would like to do it by looking at the occupation matrix.<br><br>i have made a self-consistent calculation with the following input file:<br>
<br>FeSe<br> &control<br> calculation = 'scf'<br> restart_mode = 'from_scratch'<br> prefix = 'fese'<br> tprnfor = .true.<br> pseudo_dir = './'<br>
outdir = './'<br> iprint = 2<br>/<br> &system<br> ibrav = 8<br> celldm(1) = 10.0852834932257<br> celldm(2) = 1.00000000000000<br> celldm(3) = 1.03521095322306<br>
nat = 8<br> ntyp = 5<br> ecutwfc = 35.0<br> ecutrho = 350.0<br> nbnd = 120<br> occupations = 'smearing'<br> smearing = 'methfessel-paxton'<br>
degauss = 0.01<br> nspin = 2<br> starting_magnetization(1) = -1.0<br> starting_magnetization(2) = 1.0<br> starting_magnetization(3) = -1.0<br> starting_magnetization(4) = 1.0<br> starting_magnetization(5) = 0.0<br>
lda_plus_u =.true.<br> lda_plus_u =.true.<br> Hubbard_U(1) = 1.d-8<br> Hubbard_U(2) = 1.d-8<br> Hubbard_U(3) = 1.d-8<br> Hubbard_U(4) = 1.d-8<br> Hubbard_alpha(1) = 1.d-8<br>
Hubbard_alpha(2) = 1.d-8<br> Hubbard_alpha(3) = 1.d-8<br> Hubbard_alpha(4) = 1.d-8<br>/<br> &electrons<br> conv_thr = 1.0d-8<br> diagonalization = 'cg'<br>/<br>ATOMIC_SPECIES<br> Fe1 55.845 Fe.pbe-sp-van.UPF<br>
Fe2 55.845 Fe.pbe-sp-van.UPF<br> Fe3 55.845 Fe.pbe-sp-van.UPF<br> Fe4 55.845 Fe.pbe-sp-van.UPF<br> Se 78.96 Se.pbe-van.UPF<br>ATOMIC_POSITIONS { crystal }<br>Fe1 0.00000000 0.50000000 0.00000000<br>Fe2 1.00000000 0.00000000 0.00000000<br>
Fe3 0.50000000 0.50000000 0.00000000<br>Fe4 0.50000000 0.00000000 0.00000000<br>Se 0.24999979 0.74999981 0.73480000<br>Se 0.75000021 0.74999981 0.26520000<br>Se 0.75000021 0.25000019 0.73480000<br>Se 0.24999979 0.25000019 0.26520000<br>
K_POINTS {automatic}<br>10 10 8 0 0 0<br><br>Calculations are fine.<br>As you can see: <br>(i) Fe-Fe bonds are along x and y axes so i`m in the correct framework for calling d states as they are, <br>(ii) i used U=0 to have printed the occupation matrix calculated in LDA+U scheme.<br>
<br>In the output file of QE i can read:<br>-------------------------------------------------------------------------------------------------------------<br>atom 4 spin 1<br>eigenvalues: 0.9283366 0.9383877 0.9483978 0.9712519 0.9740784<br>
eigenvectors<br> 1 -0.1720270 0.0000000 0.0000000 -0.9850922 0.0000000<br> 2 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000<br> 3 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000<br> 4 0.0000000 0.0000000 0.0000000 0.0000000 -1.0000000<br>
5 -0.9850922 0.0000000 0.0000000 0.1720270 0.0000000<br> occupations<br> 0.973 0.000 0.000 -0.008 0.000<br> 0.000 0.938 0.000 0.000 0.000<br> 0.000 0.000 0.948 0.000 0.000<br>-0.008 0.000 0.000 0.930 0.000<br>
0.000 0.000 0.000 0.000 0.971<br>atom 4 spin 2<br>eigenvalues: 0.3553238 0.3753074 0.4625234 0.5670451 0.6892263<br> eigenvectors<br> 1 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000<br> 2 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000<br>
3 0.7516066 0.0000000 0.0000000 0.6596117 0.0000000<br> 4 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000<br> 5 0.6596117 0.0000000 0.0000000 -0.7516066 0.0000000<br> occupations<br> 0.561 0.000 0.000 -0.112 0.000<br>
0.000 0.375 0.000 0.000 0.000<br> 0.000 0.000 0.567 0.000 0.000<br>-0.112 0.000 0.000 0.591 0.000<br> 0.000 0.000 0.000 0.000 0.355<br>-------------------------------------------------------------------------------------------------------------<br>
<br>what are these quantities?<br>How can i extract the occupancies of d states for this data?<br>What is the order (the relation between label of d state and its occupancy)?<br>I want to make a table having how many electrons i have in z2, xz, yz, x2-y2, xy for up and down components.<br>
<br>thank you in advance.<br><br>ciao<br><br>Gianluca <br><br>