Help for cv Command-line options: -g: Favor cluster choices where the ground state line is correct. (It is suggested to turn this feature on if you have trouble getting the right ground states). -w: Weight structures by w/(struct_energy-gs_energy+w) (recommended value: start with 1. and decrease down to about 0.010 (eV) if you have trouble getting the correct ground states. Default: all structure have equal weight) -p: Penality for structures that lie below the ground state line. (recommended value: start with 1. and increase up to about 20. if you have trouble getting the correct ground states. Default: 0) -> corr.in table of correlations, one structure per line (exactly the output of corrdump) -> energy.in column of energy values, one per line, in the same order as in the corr.in file. If energy is unknown, put 'x'. -> include.in This file can be omitted. It gives a list of clusters than must be part of the cluster expansion. (Each number in this file indicates a column in the corr.in file.) -> weight.in This file can be omitted. It indicates the weight that must be given to each structure. Usually this file is copied from the weight_sug.out file obtained from a previous run. Each weight in this file is multiplied by gs_prec/(structure_energy-ground_state_energy+gs_prec) (see above). -> clusters.out A list of the clusters (in the same format as generated by either maps or corrdump) OUTPUT FILES -> fit.out Contains the results of the fit, one structure per line and each line has the following information: concentration energy fitted_energy weight index 'concentration' lies between 0 and 1. 'energy' is the true formation energy. 'fitted_energy' is the predicted formation energy. 'weight' is the weight of this structure in the fit. 'index' is the structure number (not counting structure of unknown energies) -> predstr.out Contains the predicted energy of all structures whose true energy is unknown. Format: one structure per line, and each line has the following information: concentration predicted_energy -1 status the '-1' is for compatibility with maps. status is 'u' (for compatibility with maps) and a 'g' is appended to status if that structure is predicted to be a ground state. To list all predicted ground states, type grep 'g' predstr.out -> gs.out The ground states, as determined by energies given in energy.in. Each line is a concentration, energy pair. -> gs_fitted.out The ground states, as determined by energies predicted from the cluster expansion. (Structures for which the true energy is unknown are omitted.) Each line is a concentration, energy pair. -> weight_sug.out If the ground states are incorrectly predicted by the cluster expansion, this file contains suggested weight that should correct the problem. just type cp weight_sug.out weight.in and rerun the program. -> weight_used.out Weights actually used to do the fit. -> fit.gnu A gnuplot script that display all the relevant information. Just type: gnuplot fit.gnu -> eci.out The values of the fitted eci, in the same order as in the corr.in file.