genrndstr

This code generates atomic structure given the augmented lattice and the high symmetry crystal structure. This module is part of the "Piecewise Polynomial Potential Partitioning (P4)" method introduced here.

-> Input files:
hs_lat.in The high-symmetry unstable lattice.
lat.in The augmented lattice.

-> Optional input file:
conc.in The file for atomic concentration for each species.

Note: Each species concentration should be determined in one line, for example Ti = 0.3.

Notes: If no atomic concentration is specified, the code generates the structure with random atomic concentrations. Otherwise, those atomic species with undetermined concentration will be generated randomly. For example, in Ti-Ni-Al ternary system, if the Ti concentration is set to 0.5 in the conc.in file, the generated structure has 0.5 Ti concentration while the other two atomic concentrations are picked randomly.

-> Output files:
str.out The generated structure.

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

Note: This module is used to generate the input files for other modules like vcrelax_vasp or mcmc. It is highly recommended that one uses this module (following the auglat command) instead of generating the augmented latticeand structure files by itself. Otherwise, unexpected errors might be observed in vcrelax_vasp or mcmc due to inconsistent input lattice and structure files.

Note: See "auglat" for more details on how to generate augmented lattice given the unstable crystal structrue and local distortion.