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 LennardJones612_UniversalShifted__MO_959249795837_002 [4.9367268756] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[14.81018063 0. 0. ] [ 0. 14.81018063 0. ] [ 0. 0. 14.81018063]] Unrelaxed Cell Vector: [14.8101806268, 0.0, 14.8101806268, 0.0, 0.0, 14.8101806268] Unrelaxed Cell Energy: -2130.38514793 Energy of Unrelaxed Cell With Vacancy: -2130.38514793 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:06:01 -2110.659360 5.6904 FIRE: 1 21:06:01 -2111.755244 4.2033 FIRE: 2 21:06:01 -2113.654860 3.6516 FIRE: 3 21:06:01 -2116.083747 4.4134 FIRE: 4 21:06:02 -2119.020632 5.6107 FIRE: 5 21:06:02 -2122.483900 6.8496 FIRE: 6 21:06:02 -2126.528980 7.9909 FIRE: 7 21:06:02 -2131.175518 8.9062 FIRE: 8 21:06:02 -2136.347356 9.1967 FIRE: 9 21:06:02 -2141.738003 7.7622 FIRE: 10 21:06:02 -2146.603923 5.5730 FIRE: 11 21:06:02 -2149.925800 9.9797 FIRE: 12 21:06:02 -2152.848120 20.2819 FIRE: 13 21:06:02 -2157.813771 9.9474 FIRE: 14 21:06:02 -2160.776621 9.4969 FIRE: 15 21:06:02 -2162.819490 18.9946 FIRE: 16 21:06:02 -2167.317334 6.2158 FIRE: 17 21:06:02 -2169.322720 20.4073 FIRE: 18 21:06:02 -2166.370090 38.4808 FIRE: 19 21:06:02 -2171.149497 24.1914 FIRE: 20 21:06:02 -2173.057245 3.2609 FIRE: 21 21:06:02 -2173.092377 15.5273 FIRE: 22 21:06:02 -2173.434197 12.9931 FIRE: 23 21:06:02 -2173.954249 8.2012 FIRE: 24 21:06:02 -2174.429446 3.0478 FIRE: 25 21:06:02 -2174.750630 4.8222 FIRE: 26 21:06:02 -2175.043990 9.6449 FIRE: 27 21:06:02 -2175.535081 11.2488 FIRE: 28 21:06:02 -2176.306789 9.3324 FIRE: 29 21:06:02 -2177.343555 4.0649 FIRE: 30 21:06:02 -2178.454900 3.3887 FIRE: 31 21:06:02 -2179.698459 8.0318 FIRE: 32 21:06:02 -2181.499986 8.3920 FIRE: 33 21:06:02 -2184.043170 3.8516 FIRE: 34 21:06:02 -2187.085200 6.3871 FIRE: 35 21:06:02 -2191.250376 7.5628 FIRE: 36 21:06:02 -2196.595757 4.7846 FIRE: 37 21:06:02 -2202.060433 6.8657 FIRE: 38 21:06:02 -2208.085389 5.5135 FIRE: 39 21:06:02 -2214.256892 5.8336 FIRE: 40 21:06:02 -2220.757313 6.1107 FIRE: 41 21:06:02 -2227.536081 6.3137 FIRE: 42 21:06:02 -2234.435092 6.3839 FIRE: 43 21:06:02 -2241.536044 6.2591 FIRE: 44 21:06:02 -2248.667611 5.8410 FIRE: 45 21:06:02 -2255.675549 5.0490 FIRE: 46 21:06:02 -2262.439548 4.9420 FIRE: 47 21:06:02 -2268.786011 4.8871 FIRE: 48 21:06:02 -2274.770495 4.7083 FIRE: 49 21:06:02 -2280.780733 6.4770 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -700.250509 Iterations: 458 Function evaluations: 820 Current VFE: -700.250509059 Energy of Supercell: -2130.38514793 Unrelaxed Cell Volume: 3248.48649638 Current Relaxed Cell Volume: 2381.39502831 Current Relaxation Volume: 867.091468074 Current Cell: [[ 1.83833973e+01 0.00000000e+00 0.00000000e+00] [ 4.95562256e-04 1.83833961e+01 0.00000000e+00] [-4.22570651e-04 -3.17937847e-04 7.04660494e+00]] System Collapsed. Volume significantly changed.