COHP calculations Issue
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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.
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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 -
dmitoli moved this topic from Response Properties (CPHF/KS) on
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