COHP calculations Issue

[masoud37]

Dear Colleagues,

I am trying to compute the total COHP for a system containing 20 atoms, including four different elements. Although I have included all bonds in the input file, the output file appears to contain DOS instead of COHP.

I have attached both the input and output files for reference. I would greatly appreciate any guidance on how to obtain the correct COHP for my system.

Best regards,
Masoud
COHP.DAT INPUT.d12

[AntonioGB]

Dear masoud37,

At least if you are running with runprop (or runPprop), the human-readable output file of the properties calculation always has the extension .outp. You can plot the result straight away in https://crysplot.crystalsolutions.eu/ -> Density of states -> CRYSTAL ORBITAL HAMILTONIAN POPULATION by selecting the formatted output file, which in your case should have the extension .f25 (this is because you selected IPLO=1, or line 5 - column 17 in the .d12). In this case I think the .dat file is irrelevant, although I may be wrong with that.

On the other hand, maybe this topic should be moved to the Single-point subcategory.

Regards,
Antonio

[aerba]

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.