This directory contains initial setup files for a hybrid Monte
Carlo/molecular dynamics run. The programs will cycle between MD
simulation and attempted MC swaps of atomic species. The program can
be run in a PBS queue via "qsub pbs_mcmd" or from the command line via
"./mcmd.sh&". To stop the program cleanly touch the file "./stop".

The following files are needed:

1. Standard VASP inputs for a very small run of Mo4Nb4Ta4W4 -
a) INCAR with settings for molecular dynamics
b) KPOINTS here using a single Gamma k-point for speed
c) POSCAR in VASP 5 format with initial coordinates
d) POTCAR with pseudopotentials in agrement with POSCAR

2. MCMD scripts in order of calling -
e) pbs_mcmd is a PBS job script (here as used at CMU)
f) mcmd.sh supervises the run alternating between MD and MC
g) vasp.cmd contains the command line to run VASP (here as implemented at CMU)
h) mcmdrename copies files and appends cycle number Nrun
i) mc.py executes a Monte Carlo swap

In addition the utility program "stats" will report the swap
acceptance rates.  A short example run can be found in the
subdirectory MoNbTaW.

If you use these programs for published research, please cite the
paper M. Widom, W.P. Huhn, S. Maiti and W. Steurer, "Hybrid Monte
Carlo/molecular dynamics simulation of a refractory metal high entropy
alloy", Met. Mat. Trans A 45 (2013) 196-200 (http://arxiv.org/abs/1304.7800)

I thank Chris Woodward for useful discussions and inspiring this public code distribution.