Density-of-States

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.

Thanks a lot! I will take your advice.

Hi,

The first data series corresponds to the first set and the second to the second.
If you need more insight on the specifics of your calculation, please share your files.

Hope this helps,

Hi,

Hmmm...even though the SI file of the paper you have shared does point to using HSE06, it remains not entirely clear whether its parameters were kept default or altered (for all systems together or individually for instance).

There are also differences between what different codes consider as "default" settings. For example, within the code used in the paper (VASP, nice code, no doubt), the defaults for HSE06 read (taken from https://www.vasp.at/wiki/index.php/List_of_hybrid_functionals) :
$$ \omega= 0.2\ \mathring{A} , \quad c = 0.25, \quad \text{correlation}=\text{PBE}, $$ with the first number reading the range separation parameter (omega) and the second the fraction of exact exchange used (c).

Within CRYSTAL (also nice code, no doubt), these read (taken from the manual, page 138):
$$ \omega= 0.11\ a_0^{-1}, \quad c = 0.25, \quad \text{correlation}=\text{PBE}, $$ adopting the same labels.

Not sure about the exact definition of units (perhaps a developer can comment if this is indeed Bohr radius as assumed?), but you can already see the subtle differences having to be taken into account when comparing between codes.

A few other thoughts worth considering:

In the paper, the structure was optimized with PBEsol and on top of that geometry HSE06 was applied as a single-point calculation. Not sure about the exact composition of those ZIFs, but the structural differences could play a significant role as well (planewave codes are very costly when optimizing a structure with hybrid functionals). Here is also a good read on this topic: doi.org/10.1088/2516-1075/aafc4b

One final small comment. Within the PAW formalism implemented in VASP, scalar relativistic effects are included in the pseudopotentials by default. No problem, cool feature, but should be taken into account when comparing results, especially for heavier elements (longer discussion found here https://blog.vasp.at/forum/viewtopic.php?t=902)

Hope this helps!

Cheers,
Aleks

Oh yes, right. My apologies. I did not notice this. Thank you Giacomo!

Hi,

Can you try to re-run the COHP calculation by using:

COHP 16 500 200 360 2 12 0

instead of

COHP 16 500 200 360 1 12 0

This should generate a file COHP.DAT
Let me know how this goes.