Dear Gabriele,<br><br>thank you for your reply.<br>i think i get what i wanted from your explanation.<br><br>ciao<br><br>Gianluca<br><br><div class="gmail_quote">On Mon, Jun 7, 2010 at 12:03 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div style="">Dear Gianluca,<div><br><div><div>Il giorno 04/giu/10, alle ore 07:43, Gianluca Giovannetti ha scritto:</div>
<div><div></div><div class="h5"><br><blockquote type="cite">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></blockquote><div><br></div></div></div><div>What does this mean?</div><div>In my understanding, as soon as you break spherical simmetry, d states can mix among themselves and they can also hybridize with states with different angular momentum.</div>
<div><div></div><div class="h5"><br><blockquote type="cite">(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></blockquote><div><br></div></div></div>
<div>The eigenvalues and eigenvectors of the occupation matrix built by project KS eigenstates onto the d atomic orbitals (as defined, for instace, in PP/projwfc.f90) and summing over the BZ. </div><div class="im"><div><br>
</div><br><blockquote type="cite">How can i extract the occupancies of d states for this data?<br></blockquote><div><br></div></div>You can get the occupancies by "grepping" the lines which start with "eigenvalues". The eigenvectors tell you which of the original d states take part in each eigenstate and their weight.</div>
<div class="im"><div><br></div><div><blockquote type="cite">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.</blockquote>
</div><div><br></div></div><div>The "occupations" matrix should be what you want. It is the n_{I,m,m',\sigma} matrix before the diagonalization procedure of above, hence it contains the occupations on the orginal atomic orbitals (not mixed).</div>
<div><br></div><div>Please have a look at the PRB of Cococcioni & de Gironcoli (2005) and at subroutines write_ns.f90 and new_ns.f90 in the PW/ folder.</div><div><br></div><div><br></div><div>HTH</div><div><br></div><div>
<br></div><div>GS</div><div><br></div><div><br><blockquote type="cite"><div class="im"><br> <br>thank you in advance.<br><br>ciao<br><br>Gianluca <br><br></div> _______________________________________________<br>Pw_forum mailing list<br>
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<span style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic;"><br>§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font color="#7e7e7e"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div>
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