example 10003 (Cluster Expansion Fitting)

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7 months 3 weeks ago #9 by Kents
Hello,
I tried running an example calculation for cluster expansion (example 10003), but encountered an error saying that simulation_input.dat was missing. The manual says that calculation_input.dat is the equivalent of the simulation_input.dat.
Is it not enough to simply run zacros.exe on the Windows version?

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6 months 4 weeks ago #11 by Admin
Replied by Admin on topic example 10003 (Cluster Expansion Fitting)
Indeed, you need calculation_input.dat to run a CE-fitting calculation, so I believe your input is probably fine, but you seem to be running the wrong executable. CE-fit calculations are done with the CE-fit utility, so instead of running zacros.exe, please try ce_fit.exe and see if this works.

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