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: O sc Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 [2.068094775080681] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[12.40856865 0. 0. ] [ 0. 12.40856865 0. ] [ 0. 0. 12.40856865]] Unrelaxed Cell Vector: [12.408568650484085, 0.0, 12.408568650484085, 0.0, 0.0, 12.408568650484085] Unrelaxed Cell Energy: -108.28374921985768 Energy of Unrelaxed Cell With Vacancy: -108.28374921985768 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:20 -107.928801* 0.2384 FIRE: 1 14:27:20 -107.939109* 0.2377 FIRE: 2 14:27:20 -107.960158* 0.2375 FIRE: 3 14:27:20 -107.993455* 0.2410 FIRE: 4 14:27:20 -108.043134* 0.2595 FIRE: 5 14:27:20 -108.118946* 0.3008 FIRE: 6 14:27:20 -108.241746* 0.3469 FIRE: 7 14:27:20 -108.453324* 0.4537 FIRE: 8 14:27:20 -108.886527* 0.6196 FIRE: 9 14:27:20 -109.777721* 0.7423 FIRE: 10 14:27:20 -110.736780* 0.6803 FIRE: 11 14:27:20 -111.570779* 0.6837 FIRE: 12 14:27:20 -112.681811* 0.9281 FIRE: 13 14:27:20 -114.272491* 1.2370 FIRE: 14 14:27:20 -116.347154* 1.5607 FIRE: 15 14:27:20 -118.880043* 2.0575 FIRE: 16 14:27:20 -121.718545* 2.2836 FIRE: 17 14:27:20 -124.417257* 2.4693 FIRE: 18 14:27:20 -127.056361* 2.8170 FIRE: 19 14:27:20 -130.239142* 3.0352 FIRE: 20 14:27:20 -134.012419* 3.1034 FIRE: 21 14:27:20 -138.630073* 5.0142 FIRE: 22 14:27:20 -144.957648* 6.9600 FIRE: 23 14:27:20 -148.987598* 2.8030 FIRE: 24 14:27:20 -151.169441* 4.5963 FIRE: 25 14:27:20 -154.398267* 3.4688 FIRE: 26 14:27:20 -156.699229* 8.9819 FIRE: 27 14:27:20 -160.435203* 8.6811 FIRE: 28 14:27:20 -165.106009* 4.4544 FIRE: 29 14:27:20 -168.698793* 6.3613 FIRE: 30 14:27:20 -170.963399* 7.7477 FIRE: 31 14:27:20 -172.362035* 8.0755 FIRE: 32 14:27:20 -174.434816* 6.7412 FIRE: 33 14:27:20 -176.527218* 8.0804 FIRE: 34 14:27:20 -179.022675* 3.1982 FIRE: 35 14:27:20 -179.353264* 2.5780 FIRE: 36 14:27:20 -179.870829* 2.5008 FIRE: 37 14:27:20 -180.555027* 3.4652 FIRE: 38 14:27:20 -181.494713* 3.0132 FIRE: 39 14:27:20 -182.589663* 1.9125 FIRE: 40 14:27:20 -183.632047* 1.7527 FIRE: 41 14:27:20 -184.630381* 1.7559 FIRE: 42 14:27:20 -185.723295* 1.5902 FIRE: 43 14:27:20 -186.799484* 2.7771 FIRE: 44 14:27:20 -188.154782* 1.8871 FIRE: 45 14:27:20 -190.076619* 2.2175 FIRE: 46 14:27:20 -193.287332* 2.7420 FIRE: 47 14:27:20 -197.855471* 4.1334 FIRE: 48 14:27:20 -203.246354* 4.6234 FIRE: 49 14:27:20 -208.696469* 8.7081 FIRE: 50 14:27:20 -215.958915* 8.4514 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -115.530958 Iterations: 514 Function evaluations: 884 Current VFE: -115.53095775644948 Energy of Supercell: -108.28374921985768 Unrelaxed Cell Volume: 1910.579279014309 Current Relaxed Cell Volume: 2040.0699769112293 Current Relaxation Volume: -129.49069789692044 Current Cell: [[ 1.26827964e+01 0.00000000e+00 0.00000000e+00] [ 2.86805442e-06 1.26827961e+01 0.00000000e+00] [-3.61432196e-05 1.00080135e-04 1.26827968e+01]] System Collapsed. System Energy significantly changed.