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: Rh fcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.9057397916900003] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.62295917 0. 0. ] [ 0. 15.62295917 0. ] [ 0. 0. 15.62295917]] Unrelaxed Cell Vector: [15.622959166760001, 0.0, 15.622959166760001, 0.0, 0.0, 15.622959166760001] Unrelaxed Cell Energy: -5127.22701162 Energy of Unrelaxed Cell With Vacancy: -5127.22701162 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:40:00 -5087.170551 2.2550 FIRE: 1 03:40:00 -5087.327869 1.0956 FIRE: 2 03:40:00 -5087.403514 0.5151 FIRE: 3 03:40:00 -5087.421374 0.3532 FIRE: 4 03:40:00 -5087.424348 0.3114 FIRE: 5 03:40:00 -5087.428780 0.2336 FIRE: 6 03:40:00 -5087.432486 0.1305 FIRE: 7 03:40:00 -5087.433889 0.0832 FIRE: 8 03:40:00 -5087.433944 0.0817 FIRE: 9 03:40:00 -5087.434052 0.0789 FIRE: 10 03:40:00 -5087.434204 0.0747 FIRE: 11 03:40:00 -5087.434394 0.0692 FIRE: 12 03:40:00 -5087.434609 0.0628 FIRE: 13 03:40:00 -5087.434840 0.0556 FIRE: 14 03:40:00 -5087.435077 0.0479 FIRE: 15 03:40:00 -5087.435339 0.0440 FIRE: 16 03:40:00 -5087.435619 0.0433 FIRE: 17 03:40:00 -5087.435912 0.0412 FIRE: 18 03:40:00 -5087.436209 0.0373 FIRE: 19 03:40:00 -5087.436497 0.0310 FIRE: 20 03:40:00 -5087.436743 0.0218 FIRE: 21 03:40:00 -5087.436898 0.0095 FIRE: 22 03:40:00 -5087.436912 0.0133 FIRE: 23 03:40:00 -5087.436914 0.0129 FIRE: 24 03:40:00 -5087.436919 0.0122 FIRE: 25 03:40:00 -5087.436926 0.0112 FIRE: 26 03:40:01 -5087.436933 0.0099 FIRE: 27 03:40:01 -5087.436942 0.0091 FIRE: 28 03:40:01 -5087.436950 0.0084 FIRE: 29 03:40:01 -5087.436959 0.0077 FIRE: 30 03:40:01 -5087.436967 0.0067 FIRE: 31 03:40:01 -5087.436974 0.0056 FIRE: 32 03:40:01 -5087.436981 0.0051 FIRE: 33 03:40:01 -5087.436987 0.0041 FIRE: 34 03:40:01 -5087.436991 0.0026 FIRE: 35 03:40:01 -5087.436992 0.0023 FIRE: 36 03:40:01 -5087.436992 0.0023 FIRE: 37 03:40:01 -5087.436992 0.0022 FIRE: 38 03:40:01 -5087.436993 0.0021 FIRE: 39 03:40:01 -5087.436993 0.0020 FIRE: 40 03:40:01 -5087.436993 0.0018 FIRE: 41 03:40:01 -5087.436993 0.0016 FIRE: 42 03:40:01 -5087.436993 0.0014 FIRE: 43 03:40:01 -5087.436993 0.0014 FIRE: 44 03:40:01 -5087.436994 0.0013 FIRE: 45 03:40:01 -5087.436994 0.0012 FIRE: 46 03:40:01 -5087.436994 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 19.761334 Iterations: 342 Function evaluations: 615 Current VFE: 19.761333595 Energy of Supercell: -5127.22701162 Unrelaxed Cell Volume: 3813.20270994 Current Relaxed Cell Volume: 3812.63868743 Current Relaxation Volume: 0.564022509184 Current Cell: [[ 1.56221883e+01 0.00000000e+00 0.00000000e+00] [ 5.36097163e-07 1.56221895e+01 0.00000000e+00] [-1.10484408e-07 -4.92513310e-07 1.56221887e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:40:23 -5087.437448 0.0033 FIRE: 1 03:40:23 -5087.437448 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 19.761333 Iterations: 142 Function evaluations: 323 Current VFE: 19.7613327956 Energy of Supercell: -5127.22701162 Unrelaxed Cell Volume: 3813.20270994 Current Relaxed Cell Volume: 3812.63779962 Current Relaxation Volume: 0.564910318404 Current Cell: [[ 1.56221877e+01 0.00000000e+00 0.00000000e+00] [ 5.22408861e-07 1.56221874e+01 0.00000000e+00] [-1.12743046e-07 -5.09827416e-07 1.56221878e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:40:35 -5087.437448 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 19.761333 Iterations: 109 Function evaluations: 268 Step Time Energy fmax FIRE: 0 03:40:42 -5087.437448 0.0008 FIRE: 1 03:40:42 -5087.437448 0.0008 FIRE: 2 03:40:43 -5087.437449 0.0005 FIRE: 3 03:40:43 -5087.437449 0.0003 FIRE: 4 03:40:43 -5087.437449 0.0002 FIRE: 5 03:40:43 -5087.437449 0.0002 FIRE: 6 03:40:43 -5087.437449 0.0001 FIRE: 7 03:40:43 -5087.437449 0.0001 FIRE: 8 03:40:43 -5087.437449 0.0001 FIRE: 9 03:40:43 -5087.437449 0.0001 FIRE: 10 03:40:43 -5087.437449 0.0001 FIRE: 11 03:40:43 -5087.437449 0.0001 FIRE: 12 03:40:43 -5087.437449 0.0000 FIRE: 13 03:40:43 -5087.437449 0.0001 FIRE: 14 03:40:43 -5087.437449 0.0001 FIRE: 15 03:40:43 -5087.437449 0.0001 FIRE: 16 03:40:43 -5087.437449 0.0000 FIRE: 17 03:40:43 -5087.437449 0.0000 FIRE: 18 03:40:43 -5087.437449 0.0000 FIRE: 19 03:40:43 -5087.437449 0.0000 Optimization terminated successfully. Current function value: 19.761333 Iterations: 185 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 19.761332524 Vacancy Formation Energy (unrelaxed): 20.0282305141 Unrelaxed Cell Volume: 3813.20270994 Relaxed Cell Volume: 3812.63779962 Relaxation Volume: 0.564910318404 Relaxed Cell Vector: [15.622187696747964, 5.240321622127967e-07, 15.622187845823099, -1.1647503231177139e-07, -5.121393820752749e-07, 15.622187252966132] Unrelaxed Cell Vector: [15.622959166760001, 0.0, 15.622959166760001, 0.0, 0.0, 15.622959166760001] Relaxed Cell: [[ 1.56221877e+01 0.00000000e+00 0.00000000e+00] [ 5.24032162e-07 1.56221878e+01 0.00000000e+00] [-1.16475032e-07 -5.12139382e-07 1.56221873e+01]] Unrelaxed Cell: [[15.62295917 0. 0. ] [ 0. 15.62295917 0. ] [ 0. 0. 15.62295917]] Supercell Size: 5 Unrelaxed Cell: [[19.52869896 0. 0. ] [ 0. 19.52869896 0. ] [ 0. 0. 19.52869896]] Unrelaxed Cell Vector: [19.52869895845, 0.0, 19.52869895845, 0.0, 0.0, 19.52869895845] Unrelaxed Cell Energy: -10014.1152571 Energy of Unrelaxed Cell With Vacancy: -10014.1152571 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:40:56 -9974.058796 2.2550 FIRE: 1 03:40:57 -9974.216216 1.0956 FIRE: 2 03:40:57 -9974.291889 0.5151 FIRE: 3 03:40:57 -9974.309885 0.3532 FIRE: 4 03:40:57 -9974.312848 0.3114 FIRE: 5 03:40:57 -9974.317235 0.2336 FIRE: 6 03:40:57 -9974.320852 0.1305 FIRE: 7 03:40:57 -9974.322169 0.0818 FIRE: 8 03:40:57 -9974.322231 0.0803 FIRE: 9 03:40:57 -9974.322352 0.0774 FIRE: 10 03:40:57 -9974.322523 0.0731 FIRE: 11 03:40:57 -9974.322734 0.0676 FIRE: 12 03:40:57 -9974.322974 0.0612 FIRE: 13 03:40:57 -9974.323230 0.0540 FIRE: 14 03:40:57 -9974.323493 0.0464 FIRE: 15 03:40:57 -9974.323785 0.0437 FIRE: 16 03:40:57 -9974.324102 0.0432 FIRE: 17 03:40:57 -9974.324442 0.0416 FIRE: 18 03:40:57 -9974.324804 0.0384 FIRE: 19 03:40:57 -9974.325179 0.0330 FIRE: 20 03:40:57 -9974.325536 0.0251 FIRE: 21 03:40:57 -9974.325818 0.0145 FIRE: 22 03:40:57 -9974.325963 0.0125 FIRE: 23 03:40:57 -9974.325970 0.0209 FIRE: 24 03:40:57 -9974.325976 0.0202 FIRE: 25 03:40:57 -9974.325989 0.0188 FIRE: 26 03:40:57 -9974.326005 0.0168 FIRE: 27 03:40:57 -9974.326024 0.0142 FIRE: 28 03:40:57 -9974.326043 0.0113 FIRE: 29 03:40:57 -9974.326060 0.0082 FIRE: 30 03:40:57 -9974.326075 0.0073 FIRE: 31 03:40:57 -9974.326089 0.0079 FIRE: 32 03:40:57 -9974.326102 0.0078 FIRE: 33 03:40:57 -9974.326116 0.0072 FIRE: 34 03:40:57 -9974.326129 0.0058 FIRE: 35 03:40:57 -9974.326140 0.0043 FIRE: 36 03:40:57 -9974.326144 0.0037 FIRE: 37 03:40:57 -9974.326145 0.0037 FIRE: 38 03:40:57 -9974.326145 0.0036 FIRE: 39 03:40:57 -9974.326145 0.0034 FIRE: 40 03:40:57 -9974.326146 0.0032 FIRE: 41 03:40:57 -9974.326147 0.0030 FIRE: 42 03:40:57 -9974.326147 0.0028 FIRE: 43 03:40:57 -9974.326148 0.0025 FIRE: 44 03:40:57 -9974.326149 0.0021 FIRE: 45 03:40:57 -9974.326150 0.0018 FIRE: 46 03:40:57 -9974.326151 0.0013 FIRE: 47 03:40:57 -9974.326152 0.0010 FIRE: 48 03:40:57 -9974.326153 0.0007 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 19.760641 Iterations: 260 Function evaluations: 498 Current VFE: 19.7606407464 Energy of Supercell: -10014.1152571 Unrelaxed Cell Volume: 7447.66154286 Current Relaxed Cell Volume: 7447.09771459 Current Relaxation Volume: 0.563828261837 Current Cell: [[ 1.95282055e+01 0.00000000e+00 0.00000000e+00] [ 3.38762384e-07 1.95282073e+01 0.00000000e+00] [-8.15844885e-07 -9.40244187e-07 1.95282056e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:41:24 -9974.326386 0.0020 FIRE: 1 03:41:24 -9974.326387 0.0011 FIRE: 2 03:41:25 -9974.326388 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 19.760639 Iterations: 125 Function evaluations: 298 Current VFE: 19.7606385996 Energy of Supercell: -10014.1152571 Unrelaxed Cell Volume: 7447.66154286 Current Relaxed Cell Volume: 7447.09624929 Current Relaxation Volume: 0.565293563714 Current Cell: [[ 1.95282047e+01 0.00000000e+00 0.00000000e+00] [ 3.51437930e-07 1.95282048e+01 0.00000000e+00] [-8.45519114e-07 -9.18854731e-07 1.95282051e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:41:41 -9974.326388 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 19.760639 Iterations: 123 Function evaluations: 294 Step Time Energy fmax FIRE: 0 03:41:57 -9974.326388 0.0010 FIRE: 1 03:41:57 -9974.326388 0.0005 FIRE: 2 03:41:57 -9974.326388 0.0003 FIRE: 3 03:41:57 -9974.326388 0.0003 FIRE: 4 03:41:57 -9974.326388 0.0005 FIRE: 5 03:41:57 -9974.326388 0.0003 FIRE: 6 03:41:57 -9974.326388 0.0002 FIRE: 7 03:41:57 -9974.326388 0.0003 FIRE: 8 03:41:57 -9974.326388 0.0003 FIRE: 9 03:41:57 -9974.326388 0.0002 FIRE: 10 03:41:57 -9974.326388 0.0001 FIRE: 11 03:41:57 -9974.326388 0.0001 FIRE: 12 03:41:57 -9974.326388 0.0001 FIRE: 13 03:41:57 -9974.326388 0.0001 FIRE: 14 03:41:57 -9974.326388 0.0001 FIRE: 15 03:41:57 -9974.326388 0.0001 FIRE: 16 03:41:57 -9974.326388 0.0000 FIRE: 17 03:41:57 -9974.326388 0.0000 FIRE: 18 03:41:57 -9974.326388 0.0000 FIRE: 19 03:41:57 -9974.326388 0.0000 Optimization terminated successfully. Current function value: 19.760638 Iterations: 187 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 19.7606381959 Vacancy Formation Energy (unrelaxed): 20.0282305142 Unrelaxed Cell Volume: 7447.66154286 Relaxed Cell Volume: 7447.09624929 Relaxation Volume: 0.565293563714 Relaxed Cell Vector: [19.52820464265256, 3.616867116028825e-07, 19.528205688490758, -8.138151341869474e-07, -9.45651087409442e-07, 19.52820516450285] Unrelaxed Cell Vector: [19.52869895845, 0.0, 19.52869895845, 0.0, 0.0, 19.52869895845] Relaxed Cell: [[ 1.95282046e+01 0.00000000e+00 0.00000000e+00] [ 3.61686712e-07 1.95282057e+01 0.00000000e+00] [-8.13815134e-07 -9.45651087e-07 1.95282052e+01]] Unrelaxed Cell: [[19.52869896 0. 0. ] [ 0. 19.52869896 0. ] [ 0. 0. 19.52869896]] Supercell Size: 6 Unrelaxed Cell: [[23.43443875 0. 0. ] [ 0. 23.43443875 0. ] [ 0. 0. 23.43443875]] Unrelaxed Cell Vector: [23.434438750140004, 0.0, 23.434438750140004, 0.0, 0.0, 23.434438750140004] Unrelaxed Cell Energy: -17304.3911642 Energy of Unrelaxed Cell With Vacancy: -17304.3911642 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:42:21 -17264.334703 2.2550 FIRE: 1 03:42:21 -17264.492124 1.0956 FIRE: 2 03:42:21 -17264.567796 0.5151 FIRE: 3 03:42:21 -17264.585796 0.3532 FIRE: 4 03:42:21 -17264.588761 0.3114 FIRE: 5 03:42:21 -17264.593152 0.2336 FIRE: 6 03:42:21 -17264.596776 0.1305 FIRE: 7 03:42:22 -17264.598102 0.0818 FIRE: 8 03:42:22 -17264.598164 0.0803 FIRE: 9 03:42:22 -17264.598284 0.0774 FIRE: 10 03:42:22 -17264.598454 0.0731 FIRE: 11 03:42:22 -17264.598664 0.0677 FIRE: 12 03:42:22 -17264.598900 0.0612 FIRE: 13 03:42:22 -17264.599153 0.0540 FIRE: 14 03:42:22 -17264.599412 0.0464 FIRE: 15 03:42:22 -17264.599700 0.0437 FIRE: 16 03:42:22 -17264.600012 0.0431 FIRE: 17 03:42:22 -17264.600348 0.0415 FIRE: 18 03:42:22 -17264.600708 0.0382 FIRE: 19 03:42:22 -17264.601083 0.0328 FIRE: 20 03:42:22 -17264.601446 0.0248 FIRE: 21 03:42:22 -17264.601744 0.0141 FIRE: 22 03:42:22 -17264.601924 0.0130 FIRE: 23 03:42:22 -17264.601991 0.0214 FIRE: 24 03:42:22 -17264.601999 0.0207 FIRE: 25 03:42:22 -17264.602014 0.0192 FIRE: 26 03:42:22 -17264.602034 0.0172 FIRE: 27 03:42:22 -17264.602058 0.0146 FIRE: 28 03:42:22 -17264.602082 0.0116 FIRE: 29 03:42:22 -17264.602105 0.0085 FIRE: 30 03:42:22 -17264.602127 0.0074 FIRE: 31 03:42:22 -17264.602148 0.0074 FIRE: 32 03:42:22 -17264.602170 0.0072 FIRE: 33 03:42:22 -17264.602193 0.0068 FIRE: 34 03:42:23 -17264.602216 0.0052 FIRE: 35 03:42:23 -17264.602237 0.0047 FIRE: 36 03:42:23 -17264.602249 0.0044 FIRE: 37 03:42:23 -17264.602252 0.0081 FIRE: 38 03:42:23 -17264.602253 0.0079 FIRE: 39 03:42:23 -17264.602254 0.0075 FIRE: 40 03:42:23 -17264.602256 0.0069 FIRE: 41 03:42:23 -17264.602259 0.0061 FIRE: 42 03:42:23 -17264.602261 0.0053 FIRE: 43 03:42:23 -17264.602264 0.0043 FIRE: 44 03:42:23 -17264.602267 0.0036 FIRE: 45 03:42:23 -17264.602269 0.0036 FIRE: 46 03:42:23 -17264.602272 0.0035 FIRE: 47 03:42:23 -17264.602275 0.0031 FIRE: 48 03:42:23 -17264.602278 0.0023 FIRE: 49 03:42:23 -17264.602281 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 19.760516 Iterations: 271 Function evaluations: 519 Current VFE: 19.7605155137 Energy of Supercell: -17304.3911642 Unrelaxed Cell Volume: 12869.5591461 Current Relaxed Cell Volume: 12868.9954428 Current Relaxation Volume: 0.563703281772 Current Cell: [[ 2.34340961e+01 0.00000000e+00 0.00000000e+00] [-3.38071524e-07 2.34340966e+01 0.00000000e+00] [-5.52651696e-07 4.49824393e-07 2.34340971e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:43:23 -17264.602418 0.0012 FIRE: 1 03:43:23 -17264.602421 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 19.760513 Iterations: 123 Function evaluations: 294 Current VFE: 19.7605128315 Energy of Supercell: -17304.3911642 Unrelaxed Cell Volume: 12869.5591461 Current Relaxed Cell Volume: 12868.9944931 Current Relaxation Volume: 0.564652947021 Current Cell: [[ 2.34340962e+01 0.00000000e+00 0.00000000e+00] [-3.36072766e-07 2.34340960e+01 0.00000000e+00] [-5.51404807e-07 4.67183919e-07 2.34340958e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:43:53 -17264.602421 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 19.760513 Iterations: 105 Function evaluations: 266 Step Time Energy fmax FIRE: 0 03:44:20 -17264.602421 0.0009 FIRE: 1 03:44:20 -17264.602423 0.0010 FIRE: 2 03:44:20 -17264.602425 0.0006 FIRE: 3 03:44:20 -17264.602426 0.0006 FIRE: 4 03:44:20 -17264.602426 0.0009 FIRE: 5 03:44:20 -17264.602426 0.0005 FIRE: 6 03:44:20 -17264.602426 0.0005 FIRE: 7 03:44:20 -17264.602426 0.0004 FIRE: 8 03:44:20 -17264.602426 0.0003 FIRE: 9 03:44:20 -17264.602426 0.0002 FIRE: 10 03:44:20 -17264.602426 0.0002 FIRE: 11 03:44:21 -17264.602426 0.0002 FIRE: 12 03:44:21 -17264.602426 0.0003 FIRE: 13 03:44:21 -17264.602426 0.0003 FIRE: 14 03:44:21 -17264.602426 0.0002 FIRE: 15 03:44:21 -17264.602426 0.0001 FIRE: 16 03:44:21 -17264.602426 0.0002 FIRE: 17 03:44:21 -17264.602426 0.0002 FIRE: 18 03:44:21 -17264.602426 0.0001 FIRE: 19 03:44:21 -17264.602426 0.0001 Optimization terminated successfully. Current function value: 19.760507 Iterations: 157 Function evaluations: 389 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 19.7605073575 Vacancy Formation Energy (unrelaxed): 20.0282305141 Unrelaxed Cell Volume: 12869.5591461 Relaxed Cell Volume: 12868.9944931 Relaxation Volume: 0.564652947021 Relaxed Cell Vector: [23.43409601349557, -3.443257765304698e-07, 23.434096036702645, -5.483671198845214e-07, 4.7296432644390015e-07, 23.434095683288874] Unrelaxed Cell Vector: [23.434438750140004, 0.0, 23.434438750140004, 0.0, 0.0, 23.434438750140004] Relaxed Cell: [[ 2.34340960e+01 0.00000000e+00 0.00000000e+00] [-3.44325777e-07 2.34340960e+01 0.00000000e+00] [-5.48367120e-07 4.72964326e-07 2.34340957e+01]] Unrelaxed Cell: [[23.43443875 0. 0. ] [ 0. 23.43443875 0. ] [ 0. 0. 23.43443875]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [20.028230514145434, 20.02823051418818, 20.02823051411542] Formation Energy By Size: [19.76133252402269, 19.760638195932188, 19.760507357488677] Relaxation Volume By Size: [0.5649103184041451, 0.565293563713567, 0.5646529470213864] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [20.02823051 20.02823051] Fitting Results: (array([ 2.00282305e+01, -5.60612589e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [19.76133252 19.7606382 ] Fitting Results: (array([19.75990972, 0.09105942]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.56491032 0.56529356] Fitting Results: (array([ 0.56569566, -0.05026168]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [20.02823051 20.02823051] Fitting Results: (array([2.00282305e+01, 2.15871909e-08]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [19.7606382 19.76050736] Fitting Results: (array([19.76032763, 0.0388202 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.56529356 0.56465295] Fitting Results: (array([0.56377298, 0.19007308]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [20.02823051 20.02823051 20.02823051] Fitting Results: (array([2.00282305e+01, 1.30969867e-09]), array([2.56510323e-21]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [19.76133252 19.7606382 19.76050736] Fitting Results: (array([19.76009352, 0.07777509]), array([9.46597976e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.56491032 0.56529356 0.56465295] Fitting Results: (array([0.56485004, 0.01085495]), array([2.00357372e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [20.02823051 20.02823051 20.02823051] Fitting Results: (array([ 2.00282305e+01, 1.39528175e-07, -4.79845995e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [19.76133252 19.7606382 19.76050736] Fitting Results: (array([19.76066529, -0.18774443, 0.92179052]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.56491032 0.56529356 0.56465295] Fitting Results: (array([ 0.56221956, 1.23241928, -4.24084221]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [20.02823051 20.02823051 20.02823051] Fitting Results: (array([ 2.00282305e+01, 7.42621587e-08, -9.27545276e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [19.76133252 19.7606382 19.76050736] Fitting Results: (array([19.76056695, -0.06236755, 1.78182677]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.56491032 0.56529356 0.56465295] Fitting Results: (array([ 0.56267196, 0.65560322, -8.19757422]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [20.02823051 20.02823051 20.02823051] Fitting Results: (array([ 2.00282305e+01, 5.28234086e-08, -2.47318437e-06]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [19.76133252 19.7606382 19.76050736] Fitting Results: (array([19.7605036 , -0.02118343, 4.75101997]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.56491032 0.56529356 0.56465295] Fitting Results: (array([ 0.56296343, 0.46612918, -21.85781436]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([20.02823051423302, 20.028230514015483]) list([20.028230514137345]) list([20.028230513839716]) list([20.028230513890914]) list([20.028230513923877])] Formation Energy Fits By Size: [list([19.759909720558536, 19.760327634351984]) list([19.760093523648216]) list([19.760665286555966]) list([19.760566951745126]) list([19.760503598054484])] Relaxation Volume Fits By Size: [list([0.5656956571529601, 0.5637729790376219]) list([0.5648500421395449]) list([0.5622195569841696]) list([0.5626719617426426]) list([0.5629634303574791])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 20.028230514015483 "source-unit" "eV" "source-std-uncert-value" 5.474004868213065e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "host-b" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "host-c" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rh" ] } "reservoir-cohesive-potential-energy" { "source-value" 20.028230514159223 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Rh" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 19.760327634351984 "source-unit" "eV" "source-std-uncert-value" 0.00033769657324711526 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "host-b" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "host-c" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rh" ] } "reservoir-cohesive-potential-energy" { "source-value" 20.028230514159223 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Rh" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.5637729790376219 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0015629633480830516 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "host-b" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "host-c" { "source-value" 3.9057397916900003 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rh" ] } } ]