CH3NH3PbI3; all tests on dardel
System size: 384 atoms (perfect cell), 381 atoms (one Pb+2 vacancy, 2 I- vacancies, even electrons)
- Equilibration is achieved in ~800fs (looking at velocity autocorrelation function), T = 300. K
- Goal: match g(r) after equilibration for perfect cell.
- Limitation: AIMD for MAPbI3 seems to be memory intensive
Ref: AIMD for 1ps
- 128 cores Walltime: 12.62 hours
- 196 cores Walltime: 8.11 hours
- 256 cores Walltime: 6.37 hours
- 512 cores Walltime: 5.66 hours
MLFF - AIMD - 1000 steps (1fs each):
- 128 cores Walltime: 2.3585 hours
- 196 cores Walltime: 1.4380 hours
- 256 cores Walltime: 1.1643 hours
- 512 cores Walltime: 1.0440 hours
- Diffusion events: need ~10 ps at the least for halide ions, more for cation diffusion