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: Po sc LennardJones612_UniversalShifted__MO_959249795837_002 [2.6655299812599997] CELL_SIZE_MIN: 6 CELL_SIZE_MAX: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Supercell Size: 6 Unrelaxed Cell: [[15.99317989 0. 0. ] [ 0. 15.99317989 0. ] [ 0. 0. 15.99317989]] Unrelaxed Cell Vector: [15.993179887559998, 0.0, 15.993179887559998, 0.0, 0.0, 15.993179887559998] Unrelaxed Cell Energy: -2246.67106338 Energy of Unrelaxed Cell With Vacancy: -2246.67106338 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:02:19 -2225.868554 3.9470 FIRE: 1 01:02:19 -2226.731016 2.9286 FIRE: 2 01:02:19 -2228.027448 2.5247 FIRE: 3 01:02:19 -2229.634769 2.5695 FIRE: 4 01:02:19 -2231.358784 3.0487 FIRE: 5 01:02:19 -2233.263936 3.5729 FIRE: 6 01:02:19 -2235.417587 4.0358 FIRE: 7 01:02:19 -2237.808293 4.3285 FIRE: 8 01:02:19 -2240.347451 4.2348 FIRE: 9 01:02:19 -2242.818569 3.3750 FIRE: 10 01:02:19 -2244.827628 3.2507 FIRE: 11 01:02:19 -2245.916539 3.6081 FIRE: 12 01:02:19 -2246.345208 7.5765 FIRE: 13 01:02:19 -2248.238997 3.7353 FIRE: 14 01:02:19 -2248.893314 4.0955 FIRE: 15 01:02:19 -2249.145981 3.6517 FIRE: 16 01:02:19 -2249.582626 2.9784 FIRE: 17 01:02:19 -2250.095058 3.1432 FIRE: 18 01:02:19 -2250.595326 3.2745 FIRE: 19 01:02:19 -2251.087937 3.2884 FIRE: 20 01:02:19 -2251.665427 3.0776 FIRE: 21 01:02:19 -2252.360830 2.5079 FIRE: 22 01:02:19 -2253.061671 1.2661 FIRE: 23 01:02:19 -2253.394998 2.8646 FIRE: 24 01:02:19 -2253.436386 2.5328 FIRE: 25 01:02:19 -2253.503812 1.9052 FIRE: 26 01:02:19 -2253.573519 1.0542 FIRE: 27 01:02:19 -2253.624799 0.5487 FIRE: 28 01:02:19 -2253.652330 0.7858 FIRE: 29 01:02:19 -2253.669774 1.4014 FIRE: 30 01:02:19 -2253.695654 1.6613 FIRE: 31 01:02:19 -2253.744207 1.5171 FIRE: 32 01:02:19 -2253.811552 0.9198 FIRE: 33 01:02:19 -2253.872409 0.5838 FIRE: 34 01:02:19 -2253.901341 1.1065 FIRE: 35 01:02:19 -2253.918602 1.6144 FIRE: 36 01:02:19 -2253.959816 1.2419 FIRE: 37 01:02:19 -2253.994567 0.1820 FIRE: 38 01:02:19 -2253.972285 1.3325 FIRE: 39 01:02:19 -2253.979527 1.1152 FIRE: 40 01:02:19 -2253.989516 0.7193 FIRE: 41 01:02:19 -2253.996192 0.2145 FIRE: 42 01:02:19 -2253.996075 0.2983 FIRE: 43 01:02:19 -2253.996241 0.2847 FIRE: 44 01:02:19 -2253.996551 0.2580 FIRE: 45 01:02:19 -2253.996964 0.2194 FIRE: 46 01:02:19 -2253.997428 0.1707 FIRE: 47 01:02:19 -2253.997888 0.1250 FIRE: 48 01:02:19 -2253.998297 0.1015 FIRE: 49 01:02:19 -2253.998625 0.0774 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -18.371372 Iterations: 205 Function evaluations: 423 Current VFE: -18.3713720629 Energy of Supercell: -2246.67106338 Unrelaxed Cell Volume: 4090.764386 Current Relaxed Cell Volume: 4056.18261774 Current Relaxation Volume: 34.5817682547 Current Cell: [[1.59479855e+01 0.00000000e+00 0.00000000e+00] [2.51289435e-05 1.59479857e+01 0.00000000e+00] [1.31997748e-04 1.62746875e-04 1.59479854e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:02:27 -2254.641181 0.2011 FIRE: 1 01:02:27 -2254.645464 0.1868 FIRE: 2 01:02:27 -2254.649797 0.0710 FIRE: 3 01:02:27 -2254.649984 0.0588 FIRE: 4 01:02:27 -2254.650225 0.0499 FIRE: 5 01:02:27 -2254.650540 0.0415 FIRE: 6 01:02:27 -2254.650849 0.0626 FIRE: 7 01:02:27 -2254.651131 0.0345 FIRE: 8 01:02:27 -2254.651254 0.0242 FIRE: 9 01:02:27 -2254.651258 0.0207 FIRE: 10 01:02:27 -2254.651266 0.0143 FIRE: 11 01:02:27 -2254.651273 0.0127 FIRE: 12 01:02:27 -2254.651280 0.0109 FIRE: 13 01:02:27 -2254.651286 0.0100 FIRE: 14 01:02:27 -2254.651291 0.0135 FIRE: 15 01:02:27 -2254.651297 0.0131 FIRE: 16 01:02:27 -2254.651304 0.0086 FIRE: 17 01:02:27 -2254.651310 0.0060 FIRE: 18 01:02:27 -2254.651315 0.0077 FIRE: 19 01:02:27 -2254.651321 0.0120 FIRE: 20 01:02:27 -2254.651327 0.0090 FIRE: 21 01:02:27 -2254.651330 0.0054 FIRE: 22 01:02:27 -2254.651330 0.0079 FIRE: 23 01:02:27 -2254.651330 0.0065 FIRE: 24 01:02:27 -2254.651331 0.0050 FIRE: 25 01:02:27 -2254.651332 0.0034 FIRE: 26 01:02:27 -2254.651332 0.0023 FIRE: 27 01:02:27 -2254.651332 0.0048 FIRE: 28 01:02:27 -2254.651333 0.0046 FIRE: 29 01:02:27 -2254.651333 0.0043 FIRE: 30 01:02:27 -2254.651333 0.0039 FIRE: 31 01:02:27 -2254.651333 0.0033 FIRE: 32 01:02:27 -2254.651333 0.0026 FIRE: 33 01:02:27 -2254.651333 0.0019 FIRE: 34 01:02:27 -2254.651333 0.0011 FIRE: 35 01:02:27 -2254.651333 0.0011 FIRE: 36 01:02:27 -2254.651333 0.0012 FIRE: 37 01:02:27 -2254.651333 0.0013 FIRE: 38 01:02:27 -2254.651333 0.0018 FIRE: 39 01:02:27 -2254.651333 0.0019 FIRE: 40 01:02:27 -2254.651333 0.0017 FIRE: 41 01:02:27 -2254.651333 0.0011 FIRE: 42 01:02:27 -2254.651334 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -18.381555 Iterations: 169 Function evaluations: 365 Current VFE: -18.3815549548 Energy of Supercell: -2246.67106338 Unrelaxed Cell Volume: 4090.764386 Current Relaxed Cell Volume: 4055.95183159 Current Relaxation Volume: 34.8125544039 Current Cell: [[1.59476832e+01 0.00000000e+00 0.00000000e+00] [2.48693670e-05 1.59476829e+01 0.00000000e+00] [1.38078262e-04 1.67508418e-04 1.59476831e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:02:35 -2254.651363 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -310.478560917 Energy of Supercell: -2246.67106338 Unrelaxed Cell Volume: 4090.764386 Current Relaxed Cell Volume: 3864.27304334 Current Relaxation Volume: 226.491342655 Current Cell: [[16.22912673 0. 0. ] [-1.69273471 20.72164654 0. ] [ 7.04373853 10.47767608 11.49075043]] System Collapsed. System Energy significantly changed.