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.