Hi Orion,
Looking at your input, I think you want to plot the orbital projected electronic DOS (in CRYSTAL this is done with the DOSS keyword, PDOS in CRYSTAL normally refers to phonon DOS).
To obtain separate px py pz projections, the correct approach is:
set the first parameter of DOSS to 2 (because you want two separate projections).
After the main DOSS line, you must then add one line per projection, specifying which atomic orbitals (AOs) belong to each projection.
Each line has the form:
n AOs index_1 index_2 ... index_n
The AO indices correspond to the ones printed in the CRYSTAL output. To find them, search in the SCF output for "LOCAL ATOMIC FUNCTIONS BASIS SET", you will see a table with all the basis set, that will look like this:
*******************************************************************************
ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF
*******************************************************************************
1 O -2.793 -4.838 -4.110
1 S
8.589E+03 1.895E-03 0.000E+00 0.000E+00
1.297E+03 1.439E-02 0.000E+00 0.000E+00
2.993E+02 7.073E-02 0.000E+00 0.000E+00
8.738E+01 2.400E-01 0.000E+00 0.000E+00
2.568E+01 5.948E-01 0.000E+00 0.000E+00
3.740E+00 2.808E-01 0.000E+00 0.000E+00
2- 5 SP
4.212E+01 1.139E-01 3.651E-02 0.000E+00
9.628E+00 9.208E-01 2.372E-01 0.000E+00
2.853E+00-3.274E-03 8.197E-01 0.000E+00
6- 9 SP
9.057E-01 1.000E+00 1.000E+00 0.000E+00
10- 13 SP
2.556E-01 1.000E+00 1.000E+00 0.000E+00
14- 18 D
1.292E+00 0.000E+00 0.000E+00 1.000E+00
The indeces are the numbers befor each orbital shell (1 2-5 6-9 10-13 14-18).
The notation 2-5 means indices 2 through 5, because that shell contains 4 AOs.
From these blocks you must identify the p-type orbitals for each atom (Zn and Cl). The p shells will appear in groups of three basis functions (px, py, pz).
So, in your system:
Locate the Zn atom in this printed basis list
Identify the block corresponding to its p orbitals
Extract the AO indices for px, py, pz
Do the same for Cl
Then you define one projection per line. For example, structurally something like:
NEWK
12 12
1 0
DOSS
2 100 3 6 1 12 0
3 <list of Zn p AOs>
3 <list of Cl p AOs>
END
Keep in mind that, if your basis is double- or triple-Z, each p shell appears as a separate triplet of AOs (one triplet per Z). To correctly project all p you must include the corresponding AOs from every p-shell triplet for that atom.
Let me know if you manage to do this, or if you need further help.
