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 Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 [5.355957195162773] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.06787159 0. 0. ] [ 0. 16.06787159 0. ] [ 0. 0. 16.06787159]] Unrelaxed Cell Vector: [16.06787158548832, 0.0, 16.06787158548832, 0.0, 0.0, 16.06787158548832] Unrelaxed Cell Energy: -981.9110866428683 Energy of Unrelaxed Cell With Vacancy: -981.9110866428683 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:13 -973.043247* 0.1165 FIRE: 1 16:15:13 -973.045117* 0.1162 FIRE: 2 16:15:13 -973.048139* 0.1148 FIRE: 3 16:15:13 -973.051360* 0.1111 FIRE: 4 16:15:13 -973.054204* 0.1031 FIRE: 5 16:15:13 -973.056685* 0.0895 FIRE: 6 16:15:13 -973.058999* 0.0700 FIRE: 7 16:15:13 -973.061064* 0.0457 FIRE: 8 16:15:13 -973.062697* 0.0219 FIRE: 9 16:15:13 -973.063529* 0.0273 FIRE: 10 16:15:13 -973.063696* 0.0365 FIRE: 11 16:15:14 -973.063810* 0.0350 FIRE: 12 16:15:14 -973.064013* 0.0320 FIRE: 13 16:15:14 -973.064262* 0.0277 FIRE: 14 16:15:14 -973.064511* 0.0223 FIRE: 15 16:15:14 -973.064722* 0.0163 FIRE: 16 16:15:14 -973.064881* 0.0124 FIRE: 17 16:15:14 -973.064996* 0.0153 FIRE: 18 16:15:14 -973.065093* 0.0158 FIRE: 19 16:15:14 -973.065178* 0.0132 FIRE: 20 16:15:14 -973.065237* 0.0090 FIRE: 21 16:15:14 -973.065235* 0.0104 FIRE: 22 16:15:14 -973.065239* 0.0103 FIRE: 23 16:15:15 -973.065246* 0.0100 FIRE: 24 16:15:15 -973.065257* 0.0095 FIRE: 25 16:15:16 -973.065269* 0.0089 FIRE: 26 16:15:16 -973.065282* 0.0081 FIRE: 27 16:15:17 -973.065295* 0.0073 FIRE: 28 16:15:17 -973.065308* 0.0063 FIRE: 29 16:15:18 -973.065320* 0.0052 FIRE: 30 16:15:18 -973.065331* 0.0039 FIRE: 31 16:15:18 -973.065340* 0.0024 FIRE: 32 16:15:19 -973.065345* 0.0015 FIRE: 33 16:15:19 -973.065347* 0.0016 FIRE: 34 16:15:19 -973.065347* 0.0015 FIRE: 35 16:15:19 -973.065347* 0.0015 FIRE: 36 16:15:20 -973.065348* 0.0014 FIRE: 37 16:15:20 -973.065348* 0.0013 FIRE: 38 16:15:20 -973.065349* 0.0012 FIRE: 39 16:15:21 -973.065350* 0.0011 FIRE: 40 16:15:21 -973.065350* 0.0010 FIRE: 41 16:15:21 -973.065351* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.298873 Iterations: 434 Function evaluations: 765 Current VFE: 4.298872948311555 Energy of Supercell: -981.9110866428683 Unrelaxed Cell Volume: 4148.346804810627 Current Relaxed Cell Volume: 4144.566231714181 Current Relaxation Volume: 3.7805730964455506 Current Cell: [[ 1.60629878e+01 0.00000000e+00 0.00000000e+00] [ 1.69586772e-07 1.60629893e+01 0.00000000e+00] [ 3.46458137e-07 -1.29627060e-06 1.60629898e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:18:31 -973.066329* 0.0062 FIRE: 1 16:18:31 -973.066331* 0.0060 FIRE: 2 16:18:31 -973.066334* 0.0055 FIRE: 3 16:18:31 -973.066339* 0.0048 FIRE: 4 16:18:31 -973.066344* 0.0040 FIRE: 5 16:18:31 -973.066350* 0.0032 FIRE: 6 16:18:31 -973.066356* 0.0024 FIRE: 7 16:18:31 -973.066361* 0.0017 FIRE: 8 16:18:32 -973.066365* 0.0010 FIRE: 9 16:18:32 -973.066369* 0.0007 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.298832 Iterations: 166 Function evaluations: 368 Current VFE: 4.298832477569022 Energy of Supercell: -981.9110866428683 Unrelaxed Cell Volume: 4148.346804810627 Current Relaxed Cell Volume: 4144.466658374922 Current Relaxation Volume: 3.8801464357047735 Current Cell: [[ 1.60628598e+01 0.00000000e+00 0.00000000e+00] [ 1.75823831e-07 1.60628609e+01 0.00000000e+00] [ 3.36126828e-07 -1.33063646e-06 1.60628604e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:01 -973.066370* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.298832 Iterations: 97 Function evaluations: 240 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:32 -973.066370* 0.0007 FIRE: 1 16:19:32 -973.066370* 0.0006 FIRE: 2 16:19:32 -973.066370* 0.0005 FIRE: 3 16:19:32 -973.066370* 0.0005 FIRE: 4 16:19:33 -973.066371* 0.0005 FIRE: 5 16:19:33 -973.066371* 0.0005 FIRE: 6 16:19:33 -973.066372* 0.0005 FIRE: 7 16:19:33 -973.066372* 0.0005 FIRE: 8 16:19:33 -973.066372* 0.0005 FIRE: 9 16:19:33 -973.066372* 0.0005 FIRE: 10 16:19:33 -973.066373* 0.0003 FIRE: 11 16:19:33 -973.066373* 0.0001 FIRE: 12 16:19:33 -973.066373* 0.0001 FIRE: 13 16:19:34 -973.066373* 0.0001 FIRE: 14 16:19:34 -973.066373* 0.0001 FIRE: 15 16:19:34 -973.066373* 0.0001 FIRE: 16 16:19:34 -973.066373* 0.0001 FIRE: 17 16:19:34 -973.066373* 0.0001 FIRE: 18 16:19:34 -973.066373* 0.0000 FIRE: 19 16:19:34 -973.066373* 0.0000 FIRE: 20 16:19:34 -973.066373* 0.0000 Optimization terminated successfully. Current function value: 4.298829 Iterations: 200 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.298829235768153 Vacancy Formation Energy (unrelaxed): 4.321954644678385 Unrelaxed Cell Volume: 4148.346804810627 Relaxed Cell Volume: 4144.466658374922 Relaxation Volume: 3.8801464357047735 Relaxed Cell Vector: [16.06283309378208, 1.732793220153507e-07, 16.06283240623373, 3.4366751275445016e-07, -1.3697266872435145e-06, 16.06283217994882] Unrelaxed Cell Vector: [16.06787158548832, 0.0, 16.06787158548832, 0.0, 0.0, 16.06787158548832] Relaxed Cell: [[ 1.60628331e+01 0.00000000e+00 0.00000000e+00] [ 1.73279322e-07 1.60628324e+01 0.00000000e+00] [ 3.43667513e-07 -1.36972669e-06 1.60628322e+01]] Unrelaxed Cell: [[16.06787159 0. 0. ] [ 0. 16.06787159 0. ] [ 0. 0. 16.06787159]] Supercell Size: 4 Unrelaxed Cell: [[21.42382878 0. 0. ] [ 0. 21.42382878 0. ] [ 0. 0. 21.42382878]] Unrelaxed Cell Vector: [21.423828780651093, 0.0, 21.423828780651093, 0.0, 0.0, 21.423828780651093] Unrelaxed Cell Energy: -2327.4929461169195 Energy of Unrelaxed Cell With Vacancy: -2327.4929461169195 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:15 -2318.625107* 0.1165 FIRE: 1 16:20:15 -2318.626976* 0.1162 FIRE: 2 16:20:15 -2318.629998* 0.1148 FIRE: 3 16:20:15 -2318.633220* 0.1111 FIRE: 4 16:20:15 -2318.636064* 0.1031 FIRE: 5 16:20:15 -2318.638545* 0.0895 FIRE: 6 16:20:15 -2318.640858* 0.0700 FIRE: 7 16:20:15 -2318.642924* 0.0457 FIRE: 8 16:20:16 -2318.644557* 0.0219 FIRE: 9 16:20:16 -2318.645390* 0.0273 FIRE: 10 16:20:16 -2318.645567* 0.0366 FIRE: 11 16:20:16 -2318.645683* 0.0350 FIRE: 12 16:20:16 -2318.645890* 0.0320 FIRE: 13 16:20:16 -2318.646146* 0.0277 FIRE: 14 16:20:16 -2318.646405* 0.0224 FIRE: 15 16:20:16 -2318.646629* 0.0164 FIRE: 16 16:20:16 -2318.646806* 0.0124 FIRE: 17 16:20:16 -2318.646944* 0.0153 FIRE: 18 16:20:17 -2318.647072* 0.0159 FIRE: 19 16:20:17 -2318.647197* 0.0133 FIRE: 20 16:20:17 -2318.647303* 0.0090 FIRE: 21 16:20:17 -2318.647354* 0.0104 FIRE: 22 16:20:17 -2318.647359* 0.0103 FIRE: 23 16:20:17 -2318.647367* 0.0100 FIRE: 24 16:20:17 -2318.647378* 0.0095 FIRE: 25 16:20:17 -2318.647392* 0.0089 FIRE: 26 16:20:17 -2318.647407* 0.0082 FIRE: 27 16:20:17 -2318.647423* 0.0074 FIRE: 28 16:20:17 -2318.647438* 0.0065 FIRE: 29 16:20:17 -2318.647453* 0.0054 FIRE: 30 16:20:18 -2318.647469* 0.0042 FIRE: 31 16:20:18 -2318.647484* 0.0029 FIRE: 32 16:20:18 -2318.647498* 0.0022 FIRE: 33 16:20:18 -2318.647511* 0.0022 FIRE: 34 16:20:18 -2318.647522* 0.0024 FIRE: 35 16:20:18 -2318.647532* 0.0028 FIRE: 36 16:20:18 -2318.647542* 0.0027 FIRE: 37 16:20:18 -2318.647553* 0.0021 FIRE: 38 16:20:18 -2318.647564* 0.0023 FIRE: 39 16:20:19 -2318.647572* 0.0018 FIRE: 40 16:20:19 -2318.647574* 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.299059 Iterations: 333 Function evaluations: 604 Current VFE: 4.299059285909152 Energy of Supercell: -2327.4929461169195 Unrelaxed Cell Volume: 9833.118352143712 Current Relaxed Cell Volume: 9829.273355320645 Current Relaxation Volume: 3.8449968230670493 Current Cell: [[2.14210349e+01 0.00000000e+00 0.00000000e+00] [1.55970605e-05 2.14210367e+01 0.00000000e+00] [8.43085251e-06 1.46910269e-05 2.14210365e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:27 -2318.648002* 0.0023 FIRE: 1 16:21:27 -2318.648003* 0.0021 FIRE: 2 16:21:27 -2318.648004* 0.0018 FIRE: 3 16:21:27 -2318.648006* 0.0015 FIRE: 4 16:21:27 -2318.648007* 0.0010 FIRE: 5 16:21:27 -2318.648008* 0.0006 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.299054 Iterations: 151 Function evaluations: 329 Current VFE: 4.299053891951644 Energy of Supercell: -2327.4929461169195 Unrelaxed Cell Volume: 9833.118352143712 Current Relaxed Cell Volume: 9829.26066768033 Current Relaxation Volume: 3.8576844633826113 Current Cell: [[2.14210265e+01 0.00000000e+00 0.00000000e+00] [1.57981487e-05 2.14210274e+01 0.00000000e+00] [8.60187966e-06 1.45827640e-05 2.14210264e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:00 -2318.648008* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.299054 Iterations: 132 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:20 -2318.648008* 0.0006 FIRE: 1 16:22:20 -2318.648008* 0.0006 FIRE: 2 16:22:20 -2318.648008* 0.0006 FIRE: 3 16:22:20 -2318.648008* 0.0006 FIRE: 4 16:22:20 -2318.648008* 0.0006 FIRE: 5 16:22:20 -2318.648009* 0.0006 FIRE: 6 16:22:20 -2318.648009* 0.0005 FIRE: 7 16:22:20 -2318.648009* 0.0003 FIRE: 8 16:22:20 -2318.648009* 0.0002 FIRE: 9 16:22:20 -2318.648009* 0.0002 FIRE: 10 16:22:20 -2318.648009* 0.0002 FIRE: 11 16:22:20 -2318.648009* 0.0001 FIRE: 12 16:22:20 -2318.648009* 0.0001 FIRE: 13 16:22:20 -2318.648009* 0.0001 FIRE: 14 16:22:21 -2318.648009* 0.0001 FIRE: 15 16:22:21 -2318.648009* 0.0001 FIRE: 16 16:22:21 -2318.648009* 0.0001 FIRE: 17 16:22:21 -2318.648009* 0.0001 FIRE: 18 16:22:21 -2318.648009* 0.0001 FIRE: 19 16:22:21 -2318.648009* 0.0000 FIRE: 20 16:22:21 -2318.648009* 0.0000 Optimization terminated successfully. Current function value: 4.299052 Iterations: 185 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.299052094443141 Vacancy Formation Energy (unrelaxed): 4.321954644678044 Unrelaxed Cell Volume: 9833.118352143712 Relaxed Cell Volume: 9829.26066768033 Relaxation Volume: 3.8576844633826113 Relaxed Cell Vector: [21.421016567648927, 1.6054503902713595e-05, 21.4210156703407, 8.764605321386912e-06, 1.4413272003224119e-05, 21.421015758084465] Unrelaxed Cell Vector: [21.423828780651093, 0.0, 21.423828780651093, 0.0, 0.0, 21.423828780651093] Relaxed Cell: [[2.14210166e+01 0.00000000e+00 0.00000000e+00] [1.60545039e-05 2.14210157e+01 0.00000000e+00] [8.76460532e-06 1.44132720e-05 2.14210158e+01]] Unrelaxed Cell: [[21.42382878 0. 0. ] [ 0. 21.42382878 0. ] [ 0. 0. 21.42382878]] Supercell Size: 5 Unrelaxed Cell: [[26.77978598 0. 0. ] [ 0. 26.77978598 0. ] [ 0. 0. 26.77978598]] Unrelaxed Cell Vector: [26.779785975813866, 0.0, 26.779785975813866, 0.0, 0.0, 26.779785975813866] Unrelaxed Cell Energy: -4545.884660377252 Energy of Unrelaxed Cell With Vacancy: -4545.884660377252 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:51 -4537.016821* 0.1165 FIRE: 1 16:22:51 -4537.018690* 0.1162 FIRE: 2 16:22:51 -4537.021713* 0.1148 FIRE: 3 16:22:51 -4537.024934* 0.1111 FIRE: 4 16:22:51 -4537.027778* 0.1031 FIRE: 5 16:22:51 -4537.030259* 0.0895 FIRE: 6 16:22:51 -4537.032573* 0.0700 FIRE: 7 16:22:52 -4537.034638* 0.0457 FIRE: 8 16:22:52 -4537.036271* 0.0219 FIRE: 9 16:22:52 -4537.037104* 0.0273 FIRE: 10 16:22:52 -4537.037281* 0.0366 FIRE: 11 16:22:52 -4537.037397* 0.0350 FIRE: 12 16:22:52 -4537.037604* 0.0320 FIRE: 13 16:22:52 -4537.037860* 0.0277 FIRE: 14 16:22:52 -4537.038119* 0.0224 FIRE: 15 16:22:52 -4537.038344* 0.0164 FIRE: 16 16:22:53 -4537.038521* 0.0124 FIRE: 17 16:22:53 -4537.038660* 0.0153 FIRE: 18 16:22:53 -4537.038789* 0.0159 FIRE: 19 16:22:53 -4537.038916* 0.0134 FIRE: 20 16:22:53 -4537.039027* 0.0090 FIRE: 21 16:22:53 -4537.039087* 0.0105 FIRE: 22 16:22:53 -4537.039078* 0.0104 FIRE: 23 16:22:53 -4537.039086* 0.0104 FIRE: 24 16:22:53 -4537.039102* 0.0102 FIRE: 25 16:22:53 -4537.039123* 0.0100 FIRE: 26 16:22:54 -4537.039147* 0.0096 FIRE: 27 16:22:54 -4537.039172* 0.0092 FIRE: 28 16:22:54 -4537.039197* 0.0086 FIRE: 29 16:22:54 -4537.039220* 0.0079 FIRE: 30 16:22:54 -4537.039243* 0.0069 FIRE: 31 16:22:54 -4537.039265* 0.0057 FIRE: 32 16:22:54 -4537.039287* 0.0041 FIRE: 33 16:22:54 -4537.039305* 0.0022 FIRE: 34 16:22:54 -4537.039319* 0.0021 FIRE: 35 16:22:54 -4537.039327* 0.0032 FIRE: 36 16:22:55 -4537.039334* 0.0037 FIRE: 37 16:22:55 -4537.039345* 0.0038 FIRE: 38 16:22:55 -4537.039363* 0.0036 FIRE: 39 16:22:55 -4537.039383* 0.0027 FIRE: 40 16:22:55 -4537.039399* 0.0022 FIRE: 41 16:22:55 -4537.039407* 0.0012 FIRE: 42 16:22:55 -4537.039408* 0.0011 FIRE: 43 16:22:55 -4537.039409* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.299146 Iterations: 255 Function evaluations: 487 Current VFE: 4.299145656035762 Energy of Supercell: -4545.884660377252 Unrelaxed Cell Volume: 19205.309281530666 Current Relaxed Cell Volume: 19201.455480185126 Current Relaxation Volume: 3.8538013455399778 Current Cell: [[2.67779943e+01 0.00000000e+00 0.00000000e+00] [3.30603916e-05 2.67779906e+01 0.00000000e+00] [1.99178543e-05 1.09725541e-05 2.67779990e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:23:45 -4537.039630* 0.0011 FIRE: 1 16:23:45 -4537.039631* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.299145 Iterations: 172 Function evaluations: 378 Current VFE: 4.299144885038913 Energy of Supercell: -4545.884660377252 Unrelaxed Cell Volume: 19205.309281530666 Current Relaxed Cell Volume: 19201.452671648287 Current Relaxation Volume: 3.8566098823794164 Current Cell: [[2.67779913e+01 0.00000000e+00 0.00000000e+00] [4.27109349e-06 2.67779927e+01 0.00000000e+00] [1.07323498e-05 1.56016065e-05 2.67779959e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:21 -4537.039631* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.299145 Iterations: 136 Function evaluations: 309 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:50 -4537.039631* 0.0010 FIRE: 1 16:24:50 -4537.039631* 0.0009 FIRE: 2 16:24:50 -4537.039632* 0.0007 FIRE: 3 16:24:50 -4537.039634* 0.0004 FIRE: 4 16:24:50 -4537.039634* 0.0004 FIRE: 5 16:24:50 -4537.039635* 0.0003 FIRE: 6 16:24:50 -4537.039635* 0.0004 FIRE: 7 16:24:50 -4537.039636* 0.0004 FIRE: 8 16:24:51 -4537.039636* 0.0004 FIRE: 9 16:24:51 -4537.039636* 0.0004 FIRE: 10 16:24:51 -4537.039636* 0.0004 FIRE: 11 16:24:51 -4537.039636* 0.0003 FIRE: 12 16:24:51 -4537.039636* 0.0003 FIRE: 13 16:24:51 -4537.039636* 0.0002 FIRE: 14 16:24:51 -4537.039636* 0.0001 FIRE: 15 16:24:51 -4537.039636* 0.0001 FIRE: 16 16:24:51 -4537.039636* 0.0001 FIRE: 17 16:24:51 -4537.039636* 0.0001 FIRE: 18 16:24:52 -4537.039636* 0.0001 FIRE: 19 16:24:52 -4537.039636* 0.0001 FIRE: 20 16:24:52 -4537.039636* 0.0001 Optimization terminated successfully. Current function value: 4.299139 Iterations: 163 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.299139392283905 Vacancy Formation Energy (unrelaxed): 4.321954644669859 Unrelaxed Cell Volume: 19205.309281530666 Relaxed Cell Volume: 19201.452671648287 Relaxation Volume: 3.8566098823794164 Relaxed Cell Vector: [26.777991907680715, 4.383406558463387e-06, 26.777991867798274, 1.0786293615967861e-05, 1.560916147243758e-05, 26.77799190304406] Unrelaxed Cell Vector: [26.779785975813866, 0.0, 26.779785975813866, 0.0, 0.0, 26.779785975813866] Relaxed Cell: [[2.67779919e+01 0.00000000e+00 0.00000000e+00] [4.38340656e-06 2.67779919e+01 0.00000000e+00] [1.07862936e-05 1.56091615e-05 2.67779919e+01]] Unrelaxed Cell: [[26.77978598 0. 0. ] [ 0. 26.77978598 0. ] [ 0. 0. 26.77978598]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.321954644678385, 4.321954644678044, 4.321954644669859] Formation Energy By Size: [4.298829235768153, 4.299052094443141, 4.299139392283905] Relaxation Volume By Size: [3.8801464357047735, 3.8576844633826113, 3.8566098823794164] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.32195464 4.32195464] Fitting Results: (array([4.32195464e+00, 1.58973241e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.29882924 4.29905209] Fitting Results: (array([ 4.29921472, -0.0104081 ]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.88014644 3.85768446] Fitting Results: (array([3.84129329, 1.04903482]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.32195464 4.32195464] Fitting Results: (array([4.32195464e+00, 1.07355198e-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: [4.29905209 4.29913939] Fitting Results: (array([ 4.29923098, -0.0114489 ]), 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: [3.85768446 3.85660988] Fitting Results: (array([3.85548245, 0.14092866]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.32195464 4.32195464 4.32195464] Fitting Results: (array([4.32195464e+00, 2.33342649e-10]), array([2.19260598e-23]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.29882924 4.29905209 4.29913939] Fitting Results: (array([ 4.29922169, -0.01062207]), array([2.12354666e-11]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.88014644 3.85768446 3.85660988] Fitting Results: (array([3.84737647, 0.86234138]), array([1.61660866e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [4.32195464 4.32195464 4.32195464] Fitting Results: (array([ 4.32195464e+00, 4.56235047e-09, -1.15349462e-08]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [4.29882924 4.29905209 4.29913939] Fitting Results: (array([ 4.29924029, -0.01488236, 0.01135184]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.88014644 3.85768446 3.85660988] Fitting Results: (array([ 3.86360099, -2.85481234, 9.90461792]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [4.32195464 4.32195464 4.32195464] Fitting Results: (array([ 4.32195464e+00, 2.57926512e-09, -1.74872068e-08]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [4.29882924 4.29905209 4.29913939] Fitting Results: (array([ 4.29923733, -0.01293076, 0.01720961]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.88014644 3.85768446 3.85660988] Fitting Results: (array([ 3.86102099, -1.1520127 , 15.01559685]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [4.32195464 4.32195464 4.32195464] Fitting Results: (array([ 4.32195464e+00, 1.93396848e-09, -3.64218641e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [4.29882924 4.29905209 4.29913939] Fitting Results: (array([ 4.29923546, -0.0122957 , 0.0358437 ]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.88014644 3.85768446 3.85660988] Fitting Results: (array([ 3.85939171, -0.59792111, 31.27406416]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[4.321954644677792, 4.321954644661268], [4.321954644670713], [4.321954644651817], [4.321954644654819], [4.321954644656718]] Formation Energy Fits By Size: [[4.299214721043806, 4.299230983461098], [4.299221693061717], [4.299240288246254], [4.299237331268423], [4.299235463923007]] Relaxation Volume Fits By Size: [[3.841293294390761, 3.855482453130161], [3.8473764656092952], [3.863600992408891], [3.861020992950685], [3.8593917111501996]] [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" 4.321954644661268 "source-unit" "eV" "source-std-uncert-value" 5.492755008171061e-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" [ "diamond" ] } "host-a" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "host-b" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "host-c" { "source-value" 5.355957195162773 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.545884660384 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.355957195162773 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 4.299230983461098 "source-unit" "eV" "source-std-uncert-value" 1.0805062904654717e-05 } "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" [ "diamond" ] } "host-a" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "host-b" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "host-c" { "source-value" 5.355957195162773 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.545884660384 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.355957195162773 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.855482453130161 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008672089298089658 } "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" [ "diamond" ] } "host-a" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "host-b" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "host-c" { "source-value" 5.355957195162773 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]