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Update README.md
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isaaccraig authored Aug 23, 2024
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Expand Up @@ -3,22 +3,7 @@ A bare bones monte carlo code for simple lattice models

Usage:

1. Fill/modify vasp_input in accordance with example
directory for bilayer Zn intercalated TaS2. The code
currently only allows for intercalants in quasi-Oh
holes in (MM) aligned 2H-TaS2. Modification to the
make_supercell.py and setup_dirs.sh can change this.

2. Go into scells directory and run ./setup_dirs.sh to
create directories for vasp submission at desired
occupations. Modify end of setup_dirs.sh to make
different supercells.

3. Run these jobs to get energies, dos, etc.

4. Parse and fit the energies to a lattice model.

5. Run the lattice model, use the extracted parameters
To run the lattice model, use the extracted parameters
in the mc.jl file in the montecarlo directory.
Modify MC parameters as needed.

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