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Hello!

I'm running MLFF calculation using vasp6.3.2.For some reason, My job ends with the error below:

"Inconsistent initialization of ion. and lat. DOFs |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- "

I had my ML_FFN and ML_ABN files generated from the previous run (72Pd atoms, 1Cl). Then, I brought the force field and the configurations (ML_FFN, ML_ABN) to run the new POSCAR file (72 Pd, 2Cl this time) and goes through the same calculation. And My new POSCAR file has two bottoms layers fixed. However, I have the error above, and my job dies.

I wonder if this is because I don't have enough relaxed atoms to be used for the MLFF? When I relax all my slab layers with the same setting(when I do selective dynamiacs T for all atoms), this issue has been resolved.

Any advice would be appreciated!

Thank you for your time!

This error is not related to MLFF but to molecular dynamics. You have most likely changed some parameters and now the predictor/corrector entries in the POSCAR file are incompatible. Just delete everything after the Wycoff positions in the POSCAR file.