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Response Properties (CPHF/KS)

Electric Field, Polarizability, Dielectric Tensor, Hyper-Polarizabilities

3 Topics 10 Posts
  • COHP calculations Issue

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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

  • Error with external electric field

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    Hi,
    Thank you very much for your reply!

    Best regards,
    Masoud

  • UNABLE TO FIND G' IN NQGSHG

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    Dear Jacques,

    Thank you for your reply which indeed solve the problem.

    Best regards
    Xavier