clusterexpand

Syntax: clusterexpand [-e] [-pa] [-s "1,0,1, ..."] filename
Cluster expands the quantity stored in */filename
Uses the clusters in clusters.out
Outputs to filename.eci filename.ecimult
ecimult contains the eci multiplied by multiplicity
the option -e causes the structures flagged with an error file to be ignored
the option -pa indicates that the quantity is per atom already
   so that the code must NOT divide it by the number of atoms
the option -s lets you select which cluster to include (1) or exclude (0)
the option -g selects a generalized (tensor) cluster expansion
the -cv option prints the cv score.


[email protected] Wed, Dec 6, 2023 12:55:16 PM