MDMC-vasp

Implementation of the MDMC method to search for magnetic ground state using VASP

Method introduced by Olga Vekilova: Efficient determination of the true magnetic structure in a ... https://arxiv.org/abs/2104.02106

• Currently VERY elementary. Needs to have POSCAR, POTCAR, KPOINTS (if not using KSPACING), job.sh and control.sh.

• Change parameters for INCAR file in the write_incar() method.

• Submit 'control.sh' to the cluster; 'job.sh' is for the DFT/AIMD steps

• Prints out 'summary.dat' for results when magnetic ground state is reached.

• Can continue job if time limit expires: save the old summary.dat and skip the fm_spin step in the next run.