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: Ni fcc IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_002 [2.57097213715] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[10.28388855 0. 0. ] [ 0. 10.28388855 0. ] [ 0. 0. 10.28388855]] Unrelaxed Cell Vector: [10.2838885486, 0.0, 10.2838885486, 0.0, 0.0, 10.2838885486] Unrelaxed Cell Energy: 744.426174501 Energy of Unrelaxed Cell With Vacancy: 744.426174501 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:31 743.675260 11.1535 FIRE: 1 22:24:31 745.171719 5.8580 FIRE: 2 22:24:31 747.516869 2.8319 FIRE: 3 22:24:31 751.052086 3.6395 FIRE: 4 22:24:31 750.618127 2.1711 FIRE: 5 22:24:31 750.065569 0.9923 FIRE: 6 22:24:31 749.830246 2.1726 FIRE: 7 22:24:31 749.901507 1.9996 FIRE: 8 22:24:31 750.042116 1.6670 FIRE: 9 22:24:31 750.247963 1.2017 FIRE: 10 22:24:31 750.511996 0.6463 FIRE: 11 22:24:31 750.820531 0.5467 FIRE: 12 22:24:31 751.139596 0.7210 FIRE: 13 22:24:31 751.139141 0.7085 FIRE: 14 22:24:31 751.138373 0.6836 FIRE: 15 22:24:31 751.137592 0.6472 FIRE: 16 22:24:31 751.137269 0.6000 FIRE: 17 22:24:31 751.138052 0.5433 FIRE: 18 22:24:31 751.140787 0.4790 FIRE: 19 22:24:31 751.146514 0.4090 FIRE: 20 22:24:32 751.157731 0.3280 FIRE: 21 22:24:32 751.177803 0.2417 FIRE: 22 22:24:32 751.211219 0.2321 FIRE: 23 22:24:32 751.263020 0.3138 FIRE: 24 22:24:32 751.338025 0.3674 FIRE: 25 22:24:32 751.440566 0.3789 FIRE: 26 22:24:32 751.574272 0.3371 FIRE: 27 22:24:32 751.741221 0.2336 FIRE: 28 22:24:32 751.939456 0.1120 FIRE: 29 22:24:32 752.153637 0.1148 FIRE: 30 22:24:32 752.346749 0.2434 FIRE: 31 22:24:32 752.341104 0.2318 FIRE: 32 22:24:32 752.330037 0.2093 FIRE: 33 22:24:32 752.313971 0.1771 FIRE: 34 22:24:32 752.293488 0.1369 FIRE: 35 22:24:32 752.269294 0.0913 FIRE: 36 22:24:32 752.242235 0.0531 FIRE: 37 22:24:32 752.213666 0.0692 FIRE: 38 22:24:32 752.182842 0.0877 FIRE: 39 22:24:32 752.151970 0.0972 FIRE: 40 22:24:32 752.122956 0.0952 FIRE: 41 22:24:32 752.097433 0.0957 FIRE: 42 22:24:32 752.076732 0.0759 FIRE: 43 22:24:33 752.061653 0.0361 FIRE: 44 22:24:33 752.051868 0.0422 FIRE: 45 22:24:33 752.051858 0.0404 FIRE: 46 22:24:33 752.051867 0.0371 FIRE: 47 22:24:33 752.051955 0.0323 FIRE: 48 22:24:33 752.052215 0.0263 FIRE: 49 22:24:33 752.052785 0.0195 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: 8.6056730865 Energy of Supercell: 744.426174501 Unrelaxed Cell Volume: 1087.60722517 Current Relaxed Cell Volume: 1087.3531071 Current Relaxation Volume: 0.254118067577 Current Cell: [[10.27730772 0. 0. ] [ 0.06877859 10.28803245 0. ] [ 0.21292934 0.33795244 10.28392531]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:04 750.123933 1.1793 FIRE: 1 22:26:04 750.119836 0.5710 FIRE: 2 22:26:04 750.134268 0.6047 FIRE: 3 22:26:04 750.197062 0.3933 FIRE: 4 22:26:04 750.352264 0.3093 FIRE: 5 22:26:04 750.356139 0.2577 FIRE: 6 22:26:04 750.363663 0.1676 FIRE: 7 22:26:04 750.374281 0.2140 FIRE: 8 22:26:05 750.387716 0.2436 FIRE: 9 22:26:05 750.405521 0.1816 FIRE: 10 22:26:05 750.431016 0.2010 FIRE: 11 22:26:05 750.467576 0.2970 FIRE: 12 22:26:05 750.469374 0.2869 FIRE: 13 22:26:05 750.472895 0.2673 FIRE: 14 22:26:05 750.477989 0.2398 FIRE: 15 22:26:05 750.484438 0.2065 FIRE: 16 22:26:05 750.491943 0.1707 FIRE: 17 22:26:05 750.500144 0.1356 FIRE: 18 22:26:05 750.508655 0.1049 FIRE: 19 22:26:05 750.518076 0.0939 FIRE: 20 22:26:05 750.528383 0.0857 FIRE: 21 22:26:05 750.539802 0.0654 FIRE: 22 22:26:05 750.552907 0.0577 FIRE: 23 22:26:05 750.568361 0.0676 FIRE: 24 22:26:05 750.586497 0.0632 FIRE: 25 22:26:05 750.607197 0.0538 FIRE: 26 22:26:05 750.629885 0.0510 FIRE: 27 22:26:05 750.654653 0.0518 FIRE: 28 22:26:05 750.684793 0.0487 FIRE: 29 22:26:05 750.725789 0.0660 FIRE: 30 22:26:06 750.774957 0.0497 FIRE: 31 22:26:06 750.774124 0.0437 FIRE: 32 22:26:06 750.772604 0.0332 FIRE: 33 22:26:06 750.770661 0.0314 FIRE: 34 22:26:06 750.768610 0.0319 FIRE: 35 22:26:06 750.766684 0.0384 FIRE: 36 22:26:06 750.764876 0.0405 FIRE: 37 22:26:06 750.762927 0.0387 FIRE: 38 22:26:06 750.760138 0.0348 FIRE: 39 22:26:06 750.755956 0.0315 FIRE: 40 22:26:06 750.750249 0.0303 FIRE: 41 22:26:06 750.743512 0.0305 FIRE: 42 22:26:06 750.736966 0.0277 FIRE: 43 22:26:06 750.731849 0.0246 FIRE: 44 22:26:06 750.728121 0.0289 FIRE: 45 22:26:06 750.725888 0.0368 FIRE: 46 22:26:06 750.727486 0.0288 FIRE: 47 22:26:06 750.732966 0.0263 FIRE: 48 22:26:06 750.737614 0.0190 FIRE: 49 22:26:06 750.746629 0.0234 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -127.519565 Iterations: 603 Function evaluations: 1015 Current VFE: -127.519564629 Energy of Supercell: 744.426174501 Unrelaxed Cell Volume: 1087.60722517 Current Relaxed Cell Volume: 1035.10196887 Current Relaxation Volume: 52.5052562985 Current Cell: [[ 1.03004444e+01 0.00000000e+00 0.00000000e+00] [-3.48140275e-03 1.01586650e+01 0.00000000e+00] [ 1.21991420e-03 2.29445005e+00 9.89214635e+00]] System Collapsed. System Energy significantly changed.