Could you please clarify what are the values in the following files? I understand that each value corresponds to a structure in the order they appear in allstrname.out, but I’m not sure I follow how the following files have been generated or what is the physical significance of the values in each one:
allenergy.out
clusinfo.out
clusmult.out (is this the number of times each cluster from clusters.out appears?)
2nd-4th column in fit.out
Also, just to clarify: 1. What are the differences between eci.out energy.eci and energy.ecimult? 2. Are the structures in the predstr.out and newgs.out files the ones that ATAT suggests to use in the input dataset (therefore the ones that should be calculated from first-principles to improve the fitting) or are they the final predicted ground states?
allenergy.out (temporary file generated by clusterexpand): all the structural energies, per atom, in the order given in strname.out
clusinfo.out (temporary file generated by mapsrep): type getclus -h for info
clusmult.out (temporary file generated by clusterexpand): multiplicities of clusters
2nd-4th column in fit.out: see maps -h
What are the differences between eci.out energy.eci and energy.ecimult?
eci.out (generated by maps, see maps -h)
energy.eci and energy.ecimult (generated by clusterexpand, see clusterexpand -h )
Difference between eci.out and energy.eci is whether some weighting was applied to the structure (by maps) to match ground states.
Difference between energy.eci and energy.ecimult: latter multiplied by multiplicities.
predstr.out (generated by maps): all strutures in maps’ memory whose DFT energy is not yet known (pool from which maps pick them to write out)
newgs.out (generated by mapsrep): subset of predstr.out that are predicted to be ground states.