1g_file_summary - WatsonGroupTCD/J2suscep GitHub Wiki

Summary of Input and Output Files

A summary of all input and output files is given below:

Filename File type Function
file1.inp Input Contains information about total number of paramagnetic centres and the Hamiltonian specifying the relationship between various metal centres.
file2 Input Contains spin densities on the paramagnetic centres in different spin states and the energy of the corresponding states.
file1_form.out/file_spin.out Output Contains information about the calculated coupling constants.
bigg Output Contains information about sets of equations that yield J-values > 50 cm-1.
singul Output Contains information about sets of equations that are singular and is produced by ej_calc_form. This file is required for the proper execution of the executable ej_calc.
nrg_frm_jval_form/nrg_frm_jval Output Contains the approximate energy of the all possible 20.5x states (x = number of paramagnetic centres).
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