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[OLD] Surface datafile error


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From: Henry Kerfoot

Subject: surface datafile error

When I try to read the surface data file supplied with the program FeOH+.dat, I get error messages. I fixed one, by adding the 4 characters (aq) immediately following As(OH)3 on line 347. However, I then got this message for line 373


-- Error: unknown reaction entry



Dataset of surface reactions is corrupt or incomplete!

Last line read is line 373:


(w)FeOH 1.000

B(OH)3 -1.000


I never modified the file until the fix mentioned above... Is it kosher to add (aq) to every entry that is not a part of the species list so that the program will be able to read the surface data file? It does not seems to correspond to the highly intelligent programming I have seen so far in The GWB (Craig? Did you pick up on that blatant flattery?) It seems like there must be something else) I have not thought of (again). Does anyone have experience with this or a suggestion?


From: Craig Bethke

Subject: Re: surface datafile error

The reactions in a surface dataset, of course, must be balanced in terms of species known to the program, i.e., those in the thermo dataset. My guess is that you have selected a thermo dataset other than thermo.dat, the default, with which FeOH+.dat is designed to work. Whoever compiled the dataset you've chosen probably used a slightly different convention for naming species. For example, it appears he or she used the label B(OH)3(aq) instead of B(OH)3. So you should either use the surface dataset as designed, or make a copy and change whatever names are necessary to match the thermo dataset you wish to use.

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