This directory contains code for performing Monte Carlo simulations to
simulate lattice models of BCC high entropy alloys. The method of replica
exchange is used in simulations, and a multiple histogram analysis technique
is used to analyze simulation-generated data. The main script cycles between
multiple MC sweeps per site at each temperature and attempts of replica exchange
between temperatures. Once the necessary files (see below) have been provided,
the main script can be run with a slurm queue using "sbatch slurm_remc.sh".
Create "./HALT" to stop the runs and remove it when re-starting.

Necessary files for simulation include:

1. Tlist - A list of temperatures in Kelvin [K] at which to perform MC runs.

2. tetEs.txt - A list of energies for the N^4 possible tetrahedral decorations. 
               The format is "a b c d E"; a, b, c, and d are each a number 1-4
               representing the species occupying that tetrahedral site (see paper)
               and E is the energy [eV] per atom calculated using VASP.

3. Temperatures and MC configurations for each run file; if one does not
   already have initial configurations, then once a Tlist has been provided,
   execute an initialization script with "./init-runs L" (where L is the size of
   structures) to create run directories and provide each with a random equiatomic
   configuration.

It will also be necessary to change some run parameters at the top of
slurm_remc.sh according to specifics of the run.

The utility program "re-stats" gives swap acceptance rates, and the program
"e-series" (which requires xmgrace) generates a time series of the total
energy at the provided temperature.

See misc-notes.txt for additional details.