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 Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 [2.6012959331274033] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[15.6077756 0. 0. ] [ 0. 15.6077756 0. ] [ 0. 0. 15.6077756]] Unrelaxed Cell Vector: [15.60777559876442, 0.0, 15.60777559876442, 0.0, 0.0, 15.60777559876442] Unrelaxed Cell Energy: -20.164154431016847 Energy of Unrelaxed Cell With Vacancy: -20.164154431016847 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:18 -19.801839* 0.2322 FIRE: 1 14:27:18 -7.198468* 0.2474 FIRE: 2 14:27:19 1.093551* 0.2474 FIRE: 3 14:27:19 3.971132* 0.2470 FIRE: 4 14:27:19 5.636513* 0.2461 FIRE: 5 14:27:20 5.617024* 0.2441 FIRE: 6 14:27:20 5.593763* 0.2409 FIRE: 7 14:27:20 6.407462* 0.2361 FIRE: 8 14:27:21 6.374266* 0.2288 FIRE: 9 14:27:21 6.333961* 0.2181 FIRE: 10 14:27:21 8.387522* 0.2041 FIRE: 11 14:27:21 8.751924* 0.1851 FIRE: 12 14:27:22 8.740089* 0.1623 FIRE: 13 14:27:22 9.718028* 0.1342 FIRE: 14 14:27:23 11.316607* 0.1381 FIRE: 15 14:27:23 11.233840* 0.1519 FIRE: 16 14:27:24 11.152259* 0.1571 FIRE: 17 14:27:24 11.272690* 0.1544 FIRE: 18 14:27:25 12.006099* 0.1452 FIRE: 19 14:27:25 14.610458* 0.1546 FIRE: 20 14:27:26 15.688698* 0.1954 FIRE: 21 14:27:26 16.034350* 0.2810 FIRE: 22 14:27:27 15.603510* 0.3946 FIRE: 23 14:27:28 14.162976* 0.5390 FIRE: 24 14:27:28 13.358443* 0.7133 FIRE: 25 14:27:28 12.306030* 0.9116 FIRE: 26 14:27:29 10.970848* 1.1248 FIRE: 27 14:27:29 10.430263* 1.3993 FIRE: 28 14:27:29 8.402459* 1.6005 FIRE: 29 14:27:30 6.046484* 1.7699 FIRE: 30 14:27:30 3.371849* 1.9038 FIRE: 31 14:27:30 1.761669* 2.0986 FIRE: 32 14:27:31 1.056657* 2.1041 FIRE: 33 14:27:31 -2.171328* 2.2214 FIRE: 34 14:27:32 -5.860920* 2.3526 FIRE: 35 14:27:32 -9.747570* 2.4775 FIRE: 36 14:27:32 -13.837516* 2.6464 FIRE: 37 14:27:32 -18.214907* 2.9509 FIRE: 38 14:27:33 -21.041138* 3.5842 FIRE: 39 14:27:33 -26.768603* 4.3059 FIRE: 40 14:27:33 -34.219397* 5.9054 FIRE: 41 14:27:33 -43.680254* 8.5492 FIRE: 42 14:27:34 -55.516193* 12.2172 FIRE: 43 14:27:34 -69.991247* 15.1578 FIRE: 44 14:27:35 -85.222509* 14.4264 FIRE: 45 14:27:35 -98.535392* 10.9764 FIRE: 46 14:27:35 -108.208640* 6.6322 FIRE: 47 14:27:35 -115.128300* 5.7404 FIRE: 48 14:27:36 -119.083809* 6.2829 FIRE: 49 14:27:36 -117.408976* 11.8159 FIRE: 50 14:27:36 -126.031291* 2.3436 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -106.638403730737 Energy of Supercell: -20.164154431016847 Unrelaxed Cell Volume: 3802.0956391410523 Current Relaxed Cell Volume: 3760.4367798278795 Current Relaxation Volume: 41.6588593131728 Current Cell: [[ 1.55533413e+01 0.00000000e+00 0.00000000e+00] [-1.36026107e-07 1.55450058e+01 0.00000000e+00] [ 3.54172679e-05 4.20341565e-05 1.55533413e+01]] System Collapsed. System Energy significantly changed.