Enter the name of the KIM Model you wish to perform calculations for:
Enter the name of the species you wish to simulate:
Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'):
Enter the lattice constant 'a' in meters:
If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored):
Parameters Input: Si TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000 diamond [2.5809862101450562]
Cell Size Min: 3
Cell Size Max: 5
Smallest System Size: 216
Largest System Size: 1000

[Calculation]
Calculating Size 3 ...
[ERR1047]FIRE Failed: Steps Exceeds Maximum.
Vacancy Formation Energy May Not Be Accurate.
[ERR1047]FIRE Failed: Steps Exceeds Maximum.
Vacancy Formation Energy May Not Be Accurate.
       Step     Time          Energy          fmax
MDMin:    0 13:54:16 151389657949816619008.000000  132297435107604742144.000000