[QE-users] Plotting Molecular Orbitals for Different spins at same K point.

[Shihab Haque]

[Quantum Espresso - 6.6]

I am using pp.x with plot_num=7 . In the input description for kpoint
parameter it says,

LSDA:
        k-point(s) and spin polarization to be plotted
        (spin-up and spin-down correspond to different k-points!)

I'm confused about this, In my output file for scf calculation, I can
see my kpoints as:

 number of k points=    21  Gaussian smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0476190
        k(    2) = (   0.0250000   0.0144338   0.0000000), wk =   0.0476190
        k(    3) = (   0.0500000   0.0288675   0.0000000), wk =   0.0476190
        k(    4) = (   0.0750000   0.0433013   0.0000000), wk =   0.0476190
        k(    5) = (   0.1000000   0.0577350   0.0000000), wk =   0.0476190
        k(    6) = (   0.1250000   0.0721688   0.0000000), wk =   0.0476190
        k(    7) = (   0.1500000   0.0866025   0.0000000), wk =   0.0476190
        k(    8) = (   0.1750000   0.1010363   0.0000000), wk =   0.0476190
        k(    9) = (   0.2000000   0.1154701   0.0000000), wk =   0.0476190
        k(   10) = (   0.2250000   0.1299038   0.0000000), wk =   0.0476190
        k(   11) = (   0.2500000   0.1443376   0.0000000), wk =   0.0476190
        k(   12) = (   0.2750000   0.1587713   0.0000000), wk =   0.0476190
        k(   13) = (   0.3000000   0.1732051   0.0000000), wk =   0.0476190
        k(   14) = (   0.3250000   0.1876388   0.0000000), wk =   0.0476190
        k(   15) = (   0.3500000   0.2020726   0.0000000), wk =   0.0476190
        k(   16) = (   0.3750000   0.2165064   0.0000000), wk =   0.0476190
        k(   17) = (   0.4000000   0.2309401   0.0000000), wk =   0.0476190
        k(   18) = (   0.4250000   0.2453739   0.0000000), wk =   0.0476190
        k(   19) = (   0.4500000   0.2598076   0.0000000), wk =   0.0476190
        k(   20) = (   0.4750000   0.2742414   0.0000000), wk =   0.0476190
        k(   21) = (   0.5000000   0.2886751   0.0000000), wk =   0.0476190

So, If I want to plot spin-down component of say  k(    9) = (
0.2000000   0.1154701   0.0000000), do I use Kpoint=30 in my pp.x
input file? I would be really grateful if you could clear my
confusion.

Thanks

Khondker Shihabul Hoque

Undergraduate Student, Department of EEE, Bangladesh University of
Engineering and Technology(BUET).
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