vcminimizer

This code finds the atomic geometry for the minimum on the energy surface, where the atoms are constrained to stay inside their corresponsing Voronoi cell. Each atom is constrained to the Voronoi tessellation generated by the initial augmented lattice sites, which defines the vicinity of each atom to enumerate the vibrational states. This module is part of the "Piecewise Polynomial Potential Partitioning (P4)" method introduced here.

This module is often invoked automatically within the script vcrelax_xxxx with the -vc option. In this case, all options are passed with -vcop "[any of the options described below]".

->Input files
lat.in The augmented lattice in standard ATAT format
str.in The initial structure geometry

Optionally the following files can be read to continue a previous run (see vcrelax_xxxx -h):
str_cur.out
force_cur.out

Final output files
str_next.out The atomic geometry perturbed along the steepest descent while confined inside Voronoi cell.
vcminimizer.log The log file for this module.

See "auglat" manual page for details on structure and lattice file formats.