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  • PDOS Projection for Individual Orbital Components
    Orionundefined Orion

    How can I plot the PDOS for each individual orbital component separately?
    Actually could not able to decode the last four line from the crystal23 manual :


    NEWK
    12 12
    1 0
    DOSS
    3 100 3 6 1 12 0
    4 1 2 3 7 s
    4 4 5 8 9 px py
    2 6 10 pz
    END


    In my system, if I need to plot px, py, and pz orbitals of Zn and Cl separately, then how to modify these last 3 lines?


    CRYSTAL
    0 0 0
    230
    19.52502047
    6
    30 9.713891360990E-17 -2.500000000000E-01 -3.750000000000E-01
    17 9.427017681292E-02 -3.049312792878E-01 -2.362267967025E-01
    7 -1.501875525291E-02 -3.310379606087E-01 -3.160580056873E-01
    6 2.209194576296E-02 -3.478572492153E-01 -2.592622821244E-01
    6 4.327400041674E-01 1.250000000000E-01 1.827400041674E-01
    1 3.934409884276E-01 1.250000000000E-01 1.434409884276E-01


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