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RASPA => Output files => Topic started by: zjuhjx on May 15, 2018, 04:29:34 PM

Title: Enthalpy of adsorption "nan"
Post by: zjuhjx on May 15, 2018, 04:29:34 PM
I am kinda confused as I tried the heat of adsorption case in the tutorial directory and found "nan" for the value of the Enthalpy of adsorption. Any clue about what's wrong?
Title: Re: Enthalpy of adsorption "nan"
Post by: dubbelda on May 21, 2018, 08:26:34 PM
There is nothing wrong. Check and read the manual for the tutorial 8.1. Here, the enthalpy of adsorption at infinite dilution is computed from the total energies (and not from the fluctuation formula).