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 diamond TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000 [2.5809862101450562]
CELL_SIZE_MIN: 3
CELL_SIZE_MAX: 5
Smallest System Size: 216
Largest System Size: 1000

[Calculation]

Supercell Size:
 3
Unrelaxed Cell:
 [[7.74295863 0.         0.        ]
 [0.         7.74295863 0.        ]
 [0.         0.         7.74295863]]
Unrelaxed Cell Vector:
 [7.742958630435169, 0.0, 7.742958630435169, 0.0, 0.0, 7.742958630435169]
Unrelaxed Cell Energy:
 4.062016652443955e+19
Energy of Unrelaxed Cell With Vacancy:
 4.062016652443955e+19
==========
Loop: 0
Position Relaxation...
      Step     Time          Energy          fmax
FIRE:    0 04:20:28 7352951116453234688.000000  100468068074687201280.000000
FIRE:    1 04:28:47 -748998112996425600.000000  110517248343114694656.000000
FIRE:    2 04:36:34 65097591041838997504.000000  98071342065929584640.000000
FIRE:    3 04:43:59 51916846704428941312.000000  137076895520469270528.000000
FIRE:    4 04:51:15 57255083919620399104.000000  129634318555756822528.000000
FIRE:    5 04:58:14 70749962190789599232.000000  192805388555250892800.000000
FIRE:    6 05:05:02 86534057642187816960.000000  104948989711850569728.000000
FIRE:    7 05:11:54 79543982768500178944.000000  155239364028621291520.000000
FIRE:    8 05:19:08 93164900685970604032.000000  110529993314641346560.000000
FIRE:    9 05:22:50 88973254065793597440.000000  220573381759389138944.000000
FIRE:   10 05:25:20 91240058587881504768.000000  185135812309497937920.000000
FIRE:   11 05:27:46 96434450915907649536.000000  127480257287161839616.000000
FIRE:   12 05:30:26 94201308908519243776.000000  309162273388531089408.000000
FIRE:   13 05:32:55 106756336491651252224.000000  68515961463340957696.000000
FIRE:   14 05:35:32 85142365920696991744.000000  209456764241106370560.000000
FIRE:   15 05:38:00 78275709186879062016.000000  196799777187005431808.000000
FIRE:   16 05:40:27 106112422161638342656.000000  134456146066520899584.000000
FIRE:   17 05:42:59 108130540705408942080.000000  128440210596494606336.000000
FIRE:   18 05:45:35 107332381969711398912.000000  195182430302990663680.000000
FIRE:   19 05:48:18 113614049744000073728.000000  112215708398109966336.000000
FIRE:   20 05:50:58 84346051817526247424.000000  195466384601988104192.000000
FIRE:   21 05:53:31 74359333154696560640.000000  178313719970921545728.000000
FIRE:   22 05:56:01 104521774104412880896.000000  130538075104953827328.000000
FIRE:   23 05:58:24 109798876925631135744.000000  162640837182301732864.000000
FIRE:   24 06:00:44 96435740061005348864.000000  163335453566503452672.000000
FIRE:   25 06:02:55 113437303579983904768.000000  184077907625604743168.000000
FIRE:   26 06:04:53 109171516710985252864.000000  129798732978566660096.000000
FIRE:   27 06:07:14 95734407507671220224.000000  183831892469179875328.000000
FIRE:   28 06:09:34 111281720992072974336.000000  117050478663383777280.000000
FIRE:   29 06:11:27 112999080420287152128.000000  102173390813057826816.000000
FIRE:   30 06:13:19 98093910407206731776.000000  223839734393932709888.000000
FIRE:   31 06:15:17 112660877271520329728.000000  133992890112387989504.000000
FIRE:   32 06:17:39 109854027939122249728.000000  141070445322523836416.000000
FIRE:   33 06:19:57 72918899388768993280.000000  193406785718745137152.000000
FIRE:   34 06:22:12 122093682273628651520.000000  118228872908966346752.000000
FIRE:   35 06:24:22 127653796327326892032.000000  62588868168450801664.000000
FIRE:   36 06:26:38 132658064546901082112.000000  59637129767787986944.000000
FIRE:   37 06:28:55 137477953953418100736.000000  59687472806979993600.000000
FIRE:   38 06:31:12 140671173631880101888.000000  72165951045950201856.000000
FIRE:   39 06:33:22 141537714345304768512.000000  75356512347266891776.000000
FIRE:   40 06:35:26 142889877164670205952.000000  53197139214065188864.000000
FIRE:   41 06:37:20 143497828246661578752.000000  42386162021357002752.000000
FIRE:   42 06:39:28 144367625510008029184.000000  42405016629268733952.000000
FIRE:   43 06:41:23 145477257905583767552.000000  39138588943888957440.000000
FIRE:   44 06:42:38 146382642476976062464.000000  55716717418480410624.000000
FIRE:   45 06:43:53 147118298399178702848.000000  107805536436391706624.000000
FIRE:   46 06:45:10 148204780126356275200.000000  84406257141669036032.000000
FIRE:   47 06:46:26 148604865778751864832.000000  82390494727854309376.000000
FIRE:   48 06:47:43 148839767158542991360.000000  66537884535813357568.000000
FIRE:   49 06:48:59 148858408472198512640.000000  19336135976745750528.000000
FIRE:   50 06:50:15 148886445093787402240.000000  19314607946491576320.000000
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...