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 …

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

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

  • Submit ‘’ to the cluster; ‘’ 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.


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