AIMD-DLM

Bash/Python scripts to implement the AIMD+DLM method in VASP, which is used to model the paramagnetic state of materials using first-principles methods.

First, you need to prepare an initial equilibration run. Do the following:

1. For the MAGMOM line in INCAR, write the zero-spin atoms first.
2. Include the zero-spin atoms first in POSCAR.
3. Run the system in the AFM state for a sufficient time.

Then, to initiate the disordered local moments simulations, do the following: 0) Open "DLMSequence.sh" and replace "pbs.sh" and "qsub pbs.sh" with the file/command suitable for your HPC.

1. Put all the input and output files of the equilibration run in a folder named 0. This is Run 0.
2. In the folder 0, include a job submission script suitable for very short runs.
3. In the parent folder of 0, include: "DLM.in", "ModifyINCAR.py", and "DLMSequence.sh".
4. Fill DLM.in with the parameters of your DLM run.
5. Finally, "bash ./DLMSequence.sh".
6. Kindly cite this work.