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 ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 [5.4300043284893045] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29001299 0. 0. ] [ 0. 16.29001299 0. ] [ 0. 0. 16.29001299]] Unrelaxed Cell Vector: [16.290012985467914, 0.0, 16.290012985467914, 0.0, 0.0, 16.290012985467914] Unrelaxed Cell Energy: -1138.2111814018215 Energy of Unrelaxed Cell With Vacancy: -1138.2111814018215 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:42 -1129.670705* 0.3210 FIRE: 1 16:19:42 -1129.683255* 0.3209 FIRE: 2 16:19:42 -1129.705194* 0.3196 FIRE: 3 16:19:42 -1129.732011* 0.3148 FIRE: 4 16:19:42 -1129.760257* 0.3033 FIRE: 5 16:19:42 -1129.788730* 0.2817 FIRE: 6 16:19:42 -1129.817418* 0.2477 FIRE: 7 16:19:42 -1129.845563* 0.2008 FIRE: 8 16:19:42 -1129.872257* 0.0884 FIRE: 9 16:19:42 -1129.876801* 0.2890 FIRE: 10 16:19:42 -1129.878664* 0.2642 FIRE: 11 16:19:42 -1129.881901* 0.2175 FIRE: 12 16:19:42 -1129.885714* 0.1549 FIRE: 13 16:19:42 -1129.889282* 0.0841 FIRE: 14 16:19:42 -1129.892051* 0.0408 FIRE: 15 16:19:42 -1129.893912* 0.0455 FIRE: 16 16:19:42 -1129.895153* 0.0891 FIRE: 17 16:19:42 -1129.896276* 0.1171 FIRE: 18 16:19:42 -1129.897558* 0.1266 FIRE: 19 16:19:42 -1129.899079* 0.1158 FIRE: 20 16:19:42 -1129.900636* 0.0835 FIRE: 21 16:19:42 -1129.901856* 0.0449 FIRE: 22 16:19:42 -1129.902554* 0.0553 FIRE: 23 16:19:42 -1129.902710* 0.0529 FIRE: 24 16:19:42 -1129.902994* 0.0483 FIRE: 25 16:19:42 -1129.903363* 0.0418 FIRE: 26 16:19:42 -1129.903758* 0.0339 FIRE: 27 16:19:42 -1129.904126* 0.0252 FIRE: 28 16:19:42 -1129.904430* 0.0168 FIRE: 29 16:19:42 -1129.904656* 0.0225 FIRE: 30 16:19:42 -1129.904831* 0.0260 FIRE: 31 16:19:42 -1129.904966* 0.0246 FIRE: 32 16:19:42 -1129.905081* 0.0174 FIRE: 33 16:19:42 -1129.905177* 0.0164 FIRE: 34 16:19:42 -1129.905244* 0.0138 FIRE: 35 16:19:42 -1129.905296* 0.0266 FIRE: 36 16:19:42 -1129.905316* 0.0256 FIRE: 37 16:19:42 -1129.905355* 0.0235 FIRE: 38 16:19:42 -1129.905408* 0.0206 FIRE: 39 16:19:42 -1129.905470* 0.0170 FIRE: 40 16:19:42 -1129.905538* 0.0129 FIRE: 41 16:19:42 -1129.905604* 0.0085 FIRE: 42 16:19:42 -1129.905666* 0.0064 FIRE: 43 16:19:42 -1129.905725* 0.0051 FIRE: 44 16:19:42 -1129.905777* 0.0046 FIRE: 45 16:19:42 -1129.905819* 0.0068 FIRE: 46 16:19:42 -1129.905849* 0.0079 FIRE: 47 16:19:42 -1129.905871* 0.0073 FIRE: 48 16:19:42 -1129.905891* 0.0083 FIRE: 49 16:19:42 -1129.905923* 0.0097 FIRE: 50 16:19:42 -1129.905976* 0.0095 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.029049 Iterations: 472 Function evaluations: 825 Current VFE: 3.029048630756506 Energy of Supercell: -1138.2111814018215 Unrelaxed Cell Volume: 4322.791526639262 Current Relaxed Cell Volume: 4312.1180948562205 Current Relaxation Volume: 10.673431783041451 Current Cell: [[1.62765932e+01 0.00000000e+00 0.00000000e+00] [5.63638499e-05 1.62765955e+01 0.00000000e+00] [4.80961330e-05 5.61216249e-05 1.62765954e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:44 -1129.912637* 0.0102 FIRE: 1 16:19:44 -1129.912656* 0.0090 FIRE: 2 16:19:44 -1129.912688* 0.0069 FIRE: 3 16:19:44 -1129.912721* 0.0044 FIRE: 4 16:19:44 -1129.912748* 0.0045 FIRE: 5 16:19:44 -1129.912766* 0.0042 FIRE: 6 16:19:44 -1129.912779* 0.0032 FIRE: 7 16:19:44 -1129.912790* 0.0031 FIRE: 8 16:19:44 -1129.912803* 0.0044 FIRE: 9 16:19:44 -1129.912823* 0.0062 FIRE: 10 16:19:44 -1129.912852* 0.0051 FIRE: 11 16:19:44 -1129.912879* 0.0013 FIRE: 12 16:19:44 -1129.912889* 0.0042 FIRE: 13 16:19:44 -1129.912890* 0.0037 FIRE: 14 16:19:44 -1129.912892* 0.0027 FIRE: 15 16:19:44 -1129.912894* 0.0014 FIRE: 16 16:19:44 -1129.912895* 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.028790 Iterations: 401 Function evaluations: 708 Current VFE: 3.0287901704348315 Energy of Supercell: -1138.2111814018215 Unrelaxed Cell Volume: 4322.791526639262 Current Relaxed Cell Volume: 4312.086318089874 Current Relaxation Volume: 10.705208549387862 Current Cell: [[1.62765555e+01 0.00000000e+00 0.00000000e+00] [3.87062733e-05 1.62765538e+01 0.00000000e+00] [3.81130851e-05 3.13060543e-05 1.62765547e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:45 -1129.912895* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.028790 Iterations: 134 Function evaluations: 317 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:46 -1129.912895* 0.0009 FIRE: 1 16:19:46 -1129.912895* 0.0009 FIRE: 2 16:19:46 -1129.912896* 0.0007 FIRE: 3 16:19:46 -1129.912897* 0.0006 FIRE: 4 16:19:46 -1129.912897* 0.0005 FIRE: 5 16:19:46 -1129.912898* 0.0005 FIRE: 6 16:19:46 -1129.912899* 0.0005 FIRE: 7 16:19:46 -1129.912899* 0.0004 FIRE: 8 16:19:46 -1129.912900* 0.0005 FIRE: 9 16:19:46 -1129.912901* 0.0006 FIRE: 10 16:19:46 -1129.912901* 0.0004 FIRE: 11 16:19:46 -1129.912902* 0.0002 FIRE: 12 16:19:46 -1129.912903* 0.0004 FIRE: 13 16:19:46 -1129.912903* 0.0003 FIRE: 14 16:19:46 -1129.912903* 0.0002 FIRE: 15 16:19:46 -1129.912903* 0.0002 FIRE: 16 16:19:46 -1129.912903* 0.0001 FIRE: 17 16:19:46 -1129.912903* 0.0001 FIRE: 18 16:19:46 -1129.912903* 0.0002 FIRE: 19 16:19:46 -1129.912903* 0.0002 FIRE: 20 16:19:46 -1129.912903* 0.0001 Optimization terminated successfully. Current function value: 3.028782 Iterations: 274 Function evaluations: 563 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.0287822250688805 Vacancy Formation Energy (unrelaxed): 3.270979871380405 Unrelaxed Cell Volume: 4322.791526639262 Relaxed Cell Volume: 4312.086318089874 Relaxation Volume: 10.705208549387862 Relaxed Cell Vector: [16.276550725288466, 2.1836472204571142e-05, 16.276551127914725, 2.1086358504667435e-05, 2.5658390101857498e-05, 16.2765507459875] Unrelaxed Cell Vector: [16.290012985467914, 0.0, 16.290012985467914, 0.0, 0.0, 16.290012985467914] Relaxed Cell: [[1.62765507e+01 0.00000000e+00 0.00000000e+00] [2.18364722e-05 1.62765511e+01 0.00000000e+00] [2.10863585e-05 2.56583901e-05 1.62765507e+01]] Unrelaxed Cell: [[16.29001299 0. 0. ] [ 0. 16.29001299 0. ] [ 0. 0. 16.29001299]] Supercell Size: 4 Unrelaxed Cell: [[21.72001731 0. 0. ] [ 0. 21.72001731 0. ] [ 0. 0. 21.72001731]] Unrelaxed Cell Vector: [21.720017313957218, 0.0, 21.720017313957218, 0.0, 0.0, 21.720017313957218] Unrelaxed Cell Energy: -2697.9820596190016 Energy of Unrelaxed Cell With Vacancy: -2697.9820596190016 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:47 -2689.441584* 0.3210 FIRE: 1 16:19:47 -2689.454133* 0.3209 FIRE: 2 16:19:47 -2689.476073* 0.3196 FIRE: 3 16:19:47 -2689.502890* 0.3148 FIRE: 4 16:19:47 -2689.531135* 0.3033 FIRE: 5 16:19:47 -2689.559609* 0.2817 FIRE: 6 16:19:47 -2689.588296* 0.2477 FIRE: 7 16:19:47 -2689.616442* 0.2008 FIRE: 8 16:19:47 -2689.643138* 0.0884 FIRE: 9 16:19:47 -2689.647692* 0.2890 FIRE: 10 16:19:47 -2689.649557* 0.2641 FIRE: 11 16:19:47 -2689.652798* 0.2175 FIRE: 12 16:19:47 -2689.656619* 0.1549 FIRE: 13 16:19:47 -2689.660201* 0.0841 FIRE: 14 16:19:47 -2689.662992* 0.0408 FIRE: 15 16:19:47 -2689.664888* 0.0455 FIRE: 16 16:19:47 -2689.666182* 0.0891 FIRE: 17 16:19:47 -2689.667390* 0.1171 FIRE: 18 16:19:47 -2689.668808* 0.1268 FIRE: 19 16:19:47 -2689.670541* 0.1163 FIRE: 20 16:19:47 -2689.672416* 0.0843 FIRE: 21 16:19:47 -2689.674080* 0.0449 FIRE: 22 16:19:47 -2689.675350* 0.0555 FIRE: 23 16:19:47 -2689.676481* 0.0701 FIRE: 24 16:19:47 -2689.677685* 0.0732 FIRE: 25 16:19:47 -2689.678274* 0.0339 FIRE: 26 16:19:47 -2689.678426* 0.0315 FIRE: 27 16:19:47 -2689.678689* 0.0270 FIRE: 28 16:19:47 -2689.678998* 0.0223 FIRE: 29 16:19:47 -2689.679287* 0.0173 FIRE: 30 16:19:47 -2689.679512* 0.0113 FIRE: 31 16:19:47 -2689.679668* 0.0146 FIRE: 32 16:19:47 -2689.679786* 0.0164 FIRE: 33 16:19:47 -2689.679911* 0.0158 FIRE: 34 16:19:47 -2689.680061* 0.0147 FIRE: 35 16:19:47 -2689.680223* 0.0173 FIRE: 36 16:19:47 -2689.680363* 0.0151 FIRE: 37 16:19:47 -2689.680455* 0.0073 FIRE: 38 16:19:47 -2689.680509* 0.0100 FIRE: 39 16:19:47 -2689.680523* 0.0095 FIRE: 40 16:19:47 -2689.680549* 0.0084 FIRE: 41 16:19:47 -2689.680582* 0.0068 FIRE: 42 16:19:47 -2689.680616* 0.0049 FIRE: 43 16:19:47 -2689.680649* 0.0032 FIRE: 44 16:19:47 -2689.680677* 0.0033 FIRE: 45 16:19:47 -2689.680700* 0.0037 FIRE: 46 16:19:47 -2689.680724* 0.0041 FIRE: 47 16:19:47 -2689.680751* 0.0044 FIRE: 48 16:19:47 -2689.680783* 0.0045 FIRE: 49 16:19:47 -2689.680816* 0.0035 FIRE: 50 16:19:47 -2689.680847* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.028896 Iterations: 383 Function evaluations: 690 Current VFE: 3.0288955041955887 Energy of Supercell: -2697.9820596190016 Unrelaxed Cell Volume: 10246.616952033792 Current Relaxed Cell Volume: 10235.901992977524 Current Relaxation Volume: 10.714959056267617 Current Cell: [[2.17124439e+01 0.00000000e+00 0.00000000e+00] [5.30705957e-05 2.17124427e+01 0.00000000e+00] [2.54598354e-05 2.53043547e-05 2.17124446e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:50 -2689.683668* 0.0024 FIRE: 1 16:19:50 -2689.683673* 0.0022 FIRE: 2 16:19:50 -2689.683681* 0.0017 FIRE: 3 16:19:50 -2689.683692* 0.0016 FIRE: 4 16:19:50 -2689.683706* 0.0016 FIRE: 5 16:19:50 -2689.683721* 0.0015 FIRE: 6 16:19:50 -2689.683737* 0.0017 FIRE: 7 16:19:50 -2689.683754* 0.0016 FIRE: 8 16:19:50 -2689.683774* 0.0015 FIRE: 9 16:19:50 -2689.683797* 0.0015 FIRE: 10 16:19:50 -2689.683824* 0.0016 FIRE: 11 16:19:50 -2689.683854* 0.0014 FIRE: 12 16:19:50 -2689.683885* 0.0011 FIRE: 13 16:19:50 -2689.683915* 0.0009 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.028648 Iterations: 191 Function evaluations: 396 Current VFE: 3.028648307617459 Energy of Supercell: -2697.9820596190016 Unrelaxed Cell Volume: 10246.616952033792 Current Relaxed Cell Volume: 10235.881608953692 Current Relaxation Volume: 10.735343080099483 Current Cell: [[2.17124291e+01 0.00000000e+00 0.00000000e+00] [4.10872369e-05 2.17124301e+01 0.00000000e+00] [2.81157317e-05 2.82308314e-05 2.17124289e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:51 -2689.683915* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.028648 Iterations: 181 Function evaluations: 377 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:52 -2689.683915* 0.0009 FIRE: 1 16:19:52 -2689.683916* 0.0008 FIRE: 2 16:19:52 -2689.683917* 0.0008 FIRE: 3 16:19:52 -2689.683918* 0.0007 FIRE: 4 16:19:52 -2689.683920* 0.0007 FIRE: 5 16:19:52 -2689.683923* 0.0007 FIRE: 6 16:19:52 -2689.683926* 0.0007 FIRE: 7 16:19:52 -2689.683929* 0.0006 FIRE: 8 16:19:52 -2689.683932* 0.0005 FIRE: 9 16:19:52 -2689.683937* 0.0006 FIRE: 10 16:19:52 -2689.683941* 0.0005 FIRE: 11 16:19:52 -2689.683947* 0.0005 FIRE: 12 16:19:52 -2689.683953* 0.0004 FIRE: 13 16:19:52 -2689.683958* 0.0003 FIRE: 14 16:19:52 -2689.683963* 0.0002 FIRE: 15 16:19:52 -2689.683967* 0.0003 FIRE: 16 16:19:52 -2689.683968* 0.0003 FIRE: 17 16:19:52 -2689.683968* 0.0002 FIRE: 18 16:19:52 -2689.683968* 0.0001 FIRE: 19 16:19:52 -2689.683968* 0.0001 FIRE: 20 16:19:52 -2689.683968* 0.0001 Optimization terminated successfully. Current function value: 3.028595 Iterations: 377 Function evaluations: 732 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.0285951194514382 Vacancy Formation Energy (unrelaxed): 3.2709798713813143 Unrelaxed Cell Volume: 10246.616952033792 Relaxed Cell Volume: 10235.881608953692 Relaxation Volume: 10.735343080099483 Relaxed Cell Vector: [21.71242372691418, 1.9441156877308147e-05, 21.712423919032137, 8.526108688200366e-06, 8.69412069874443e-06, 21.712423794650842] Unrelaxed Cell Vector: [21.720017313957218, 0.0, 21.720017313957218, 0.0, 0.0, 21.720017313957218] Relaxed Cell: [[2.17124237e+01 0.00000000e+00 0.00000000e+00] [1.94411569e-05 2.17124239e+01 0.00000000e+00] [8.52610869e-06 8.69412070e-06 2.17124238e+01]] Unrelaxed Cell: [[21.72001731 0. 0. ] [ 0. 21.72001731 0. ] [ 0. 0. 21.72001731]] Supercell Size: 5 Unrelaxed Cell: [[27.15002164 0. 0. ] [ 0. 27.15002164 0. ] [ 0. 0. 27.15002164]] Unrelaxed Cell Vector: [27.15002164244652, 0.0, 27.15002164244652, 0.0, 0.0, 27.15002164244652] Unrelaxed Cell Energy: -5269.496210193903 Energy of Unrelaxed Cell With Vacancy: -5269.496210193903 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:55 -5260.955734* 0.3210 FIRE: 1 16:19:55 -5260.968283* 0.3209 FIRE: 2 16:19:55 -5260.990223* 0.3196 FIRE: 3 16:19:55 -5261.017040* 0.3148 FIRE: 4 16:19:55 -5261.045285* 0.3033 FIRE: 5 16:19:55 -5261.073759* 0.2817 FIRE: 6 16:19:55 -5261.102447* 0.2477 FIRE: 7 16:19:55 -5261.130593* 0.2008 FIRE: 8 16:19:55 -5261.157288* 0.0884 FIRE: 9 16:19:55 -5261.161842* 0.2890 FIRE: 10 16:19:55 -5261.163707* 0.2641 FIRE: 11 16:19:55 -5261.166949* 0.2175 FIRE: 12 16:19:55 -5261.170770* 0.1549 FIRE: 13 16:19:55 -5261.174351* 0.0841 FIRE: 14 16:19:55 -5261.177143* 0.0408 FIRE: 15 16:19:55 -5261.179039* 0.0455 FIRE: 16 16:19:55 -5261.180333* 0.0891 FIRE: 17 16:19:55 -5261.181542* 0.1171 FIRE: 18 16:19:55 -5261.182961* 0.1268 FIRE: 19 16:19:55 -5261.184697* 0.1163 FIRE: 20 16:19:55 -5261.186577* 0.0843 FIRE: 21 16:19:55 -5261.188256* 0.0448 FIRE: 22 16:19:55 -5261.189557* 0.0555 FIRE: 23 16:19:55 -5261.190755* 0.0701 FIRE: 24 16:19:55 -5261.192090* 0.0733 FIRE: 25 16:19:55 -5261.192915* 0.0338 FIRE: 26 16:19:55 -5261.193077* 0.0314 FIRE: 27 16:19:55 -5261.193361* 0.0269 FIRE: 28 16:19:55 -5261.193701* 0.0224 FIRE: 29 16:19:55 -5261.194028* 0.0173 FIRE: 30 16:19:55 -5261.194295* 0.0112 FIRE: 31 16:19:55 -5261.194497* 0.0145 FIRE: 32 16:19:55 -5261.194661* 0.0164 FIRE: 33 16:19:55 -5261.194833* 0.0157 FIRE: 34 16:19:55 -5261.195028* 0.0146 FIRE: 35 16:19:55 -5261.195230* 0.0170 FIRE: 36 16:19:55 -5261.195398* 0.0145 FIRE: 37 16:19:55 -5261.195509* 0.0079 FIRE: 38 16:19:55 -5261.195578* 0.0107 FIRE: 39 16:19:55 -5261.195646* 0.0136 FIRE: 40 16:19:55 -5261.195752* 0.0128 FIRE: 41 16:19:55 -5261.195913* 0.0096 FIRE: 42 16:19:55 -5261.196088* 0.0126 FIRE: 43 16:19:55 -5261.196242* 0.0127 FIRE: 44 16:19:55 -5261.196299* 0.0066 FIRE: 45 16:19:55 -5261.196323* 0.0054 FIRE: 46 16:19:55 -5261.196358* 0.0033 FIRE: 47 16:19:55 -5261.196386* 0.0027 FIRE: 48 16:19:55 -5261.196401* 0.0040 FIRE: 49 16:19:55 -5261.196409* 0.0034 FIRE: 50 16:19:55 -5261.196419* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.028844 Iterations: 387 Function evaluations: 697 Current VFE: 3.028844347332779 Energy of Supercell: -5269.496210193903 Unrelaxed Cell Volume: 20012.923734441014 Current Relaxed Cell Volume: 20002.178008438063 Current Relaxation Volume: 10.745726002951415 Current Cell: [[2.71451611e+01 0.00000000e+00 0.00000000e+00] [6.70461638e-05 2.71451613e+01 0.00000000e+00] [4.97854061e-06 1.28340851e-05 2.71451620e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:59 -5261.197870* 0.0036 FIRE: 1 16:19:59 -5261.197876* 0.0031 FIRE: 2 16:19:59 -5261.197885* 0.0023 FIRE: 3 16:19:59 -5261.197894* 0.0012 FIRE: 4 16:19:59 -5261.197900* 0.0015 FIRE: 5 16:19:59 -5261.197904* 0.0013 FIRE: 6 16:19:59 -5261.197907* 0.0017 FIRE: 7 16:19:59 -5261.197913* 0.0019 FIRE: 8 16:19:59 -5261.197921* 0.0018 FIRE: 9 16:19:59 -5261.197931* 0.0022 FIRE: 10 16:19:59 -5261.197942* 0.0021 FIRE: 11 16:19:59 -5261.197951* 0.0008 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.028763 Iterations: 150 Function evaluations: 337 Current VFE: 3.0287629743461366 Energy of Supercell: -5269.496210193903 Unrelaxed Cell Volume: 20012.923734441014 Current Relaxed Cell Volume: 20002.17567372328 Current Relaxation Volume: 10.748060717734916 Current Cell: [[2.71451599e+01 0.00000000e+00 0.00000000e+00] [5.31534785e-05 2.71451601e+01 0.00000000e+00] [5.59696697e-06 1.30604726e-05 2.71451613e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:03 -5261.197951* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.028763 Iterations: 136 Function evaluations: 320 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:04 -5261.197951* 0.0008 FIRE: 1 16:20:04 -5261.197952* 0.0007 FIRE: 2 16:20:04 -5261.197954* 0.0006 FIRE: 3 16:20:04 -5261.197955* 0.0005 FIRE: 4 16:20:04 -5261.197957* 0.0005 FIRE: 5 16:20:04 -5261.197959* 0.0006 FIRE: 6 16:20:04 -5261.197961* 0.0006 FIRE: 7 16:20:04 -5261.197964* 0.0006 FIRE: 8 16:20:04 -5261.197967* 0.0005 FIRE: 9 16:20:04 -5261.197971* 0.0004 FIRE: 10 16:20:04 -5261.197976* 0.0006 FIRE: 11 16:20:04 -5261.197981* 0.0005 FIRE: 12 16:20:04 -5261.197987* 0.0003 FIRE: 13 16:20:04 -5261.197993* 0.0007 FIRE: 14 16:20:04 -5261.198000* 0.0004 FIRE: 15 16:20:04 -5261.198006* 0.0006 FIRE: 16 16:20:04 -5261.198012* 0.0005 FIRE: 17 16:20:04 -5261.198016* 0.0007 FIRE: 18 16:20:04 -5261.198019* 0.0002 FIRE: 19 16:20:04 -5261.198019* 0.0004 FIRE: 20 16:20:04 -5261.198019* 0.0002 Optimization terminated successfully. Current function value: 3.028695 Iterations: 193 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.0286948562716134 Vacancy Formation Energy (unrelaxed): 3.2709798713831333 Unrelaxed Cell Volume: 20012.923734441014 Relaxed Cell Volume: 20002.17567372328 Relaxation Volume: 10.748060717734916 Relaxed Cell Vector: [27.14515769244263, 5.911260574291569e-05, 27.145158383797707, 5.8284698909578935e-06, 1.2416171271800664e-05, 27.145157343430775] Unrelaxed Cell Vector: [27.15002164244652, 0.0, 27.15002164244652, 0.0, 0.0, 27.15002164244652] Relaxed Cell: [[2.71451577e+01 0.00000000e+00 0.00000000e+00] [5.91126057e-05 2.71451584e+01 0.00000000e+00] [5.82846989e-06 1.24161713e-05 2.71451573e+01]] Unrelaxed Cell: [[27.15002164 0. 0. ] [ 0. 27.15002164 0. ] [ 0. 0. 27.15002164]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.270979871380405, 3.2709798713813143, 3.2709798713831333] Formation Energy By Size: [3.0287822250688805, 3.0285951194514382, 3.0286948562716134] Relaxation Volume By Size: [10.705208549387862, 10.735343080099483, 10.748060717734916] [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: [3.27097987 3.27097987] Fitting Results: (array([ 3.27097987e+00, -4.25007113e-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: [3.02878223 3.02859512] Fitting Results: (array([3.02845858, 0.00873834]), 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: [10.70520855 10.73534308] Fitting Results: (array([10.75733314, -1.40736403]), 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: [3.27097987 3.27097987] Fitting Results: (array([ 3.27097987e+00, -2.38612887e-10]), 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: [3.02859512 3.02869486] Fitting Results: (array([ 3.0287995 , -0.01308024]), 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: [10.73534308 10.74806072] Fitting Results: (array([10.76140381, -1.6678869 ]), 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: [3.27097987 3.27097987 3.27097987] Fitting Results: (array([ 3.27097987e+00, -8.27634879e-11]), array([7.53928844e-25]), 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: [3.02878223 3.02859512 3.02869486] Fitting Results: (array([3.02860474, 0.00425276]), array([9.33220978e-09]), 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: [10.70520855 10.73534308 10.74806072] Fitting Results: (array([10.75907832, -1.46092375]), array([1.33052604e-06]), 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: [3.27097987 3.27097987 3.27097987] Fitting Results: (array([ 3.27097987e+00, -8.85500419e-10, 2.13894914e-09]), 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: [3.02878223 3.02859512 3.02869486] Fitting Results: (array([ 3.02899456, -0.08505729, 0.23797291]), 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: [10.70520855 10.73534308 10.74806072] Fitting Results: (array([10.76373291, -2.52732282, 2.84149546]), 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: [3.27097987 3.27097987 3.27097987] Fitting Results: (array([ 3.27097987e+00, -5.17772803e-10, 3.24268923e-09]), 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: [3.02878223 3.02859512 3.02869486] Fitting Results: (array([ 3.02893257, -0.04414504, 0.36077164]), 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: [10.70520855 10.73534308 10.74806072] Fitting Results: (array([10.76299274, -2.03881358, 4.30776337]), 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: [3.27097987 3.27097987 3.27097987] Fitting Results: (array([ 3.27097987e+00, -3.98114080e-10, 6.75378222e-09]), 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: [3.02878223 3.02859512 3.02869486] Fitting Results: (array([ 3.02889342, -0.03083218, 0.75140507]), 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: [10.70520855 10.73534308 10.74806072] Fitting Results: (array([10.76252532, -1.8798525 , 8.97208878]), 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: [[3.2709798713819764, 3.2709798713850393], [3.2709798713832923], [3.2709798713867952], [3.2709798713862375], [3.2709798713858866]] Formation Energy Fits By Size: [[3.028458582919789, 3.028799498181304], [3.028604739992589], [3.0289945579443365], [3.0289325696893488], [3.028893423814579]] Relaxation Volume Fits By Size: [[10.7573331430512, 10.761403812958967], [10.759078319243674], [10.76373290759693], [10.762992742069887], [10.762525324056018]] [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" 3.2709798713850393 "source-unit" "eV" "source-std-uncert-value" 6.811807452322685e-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" 5.4300043284893045 "source-unit" "angstrom" } "host-b" { "source-value" 5.4300043284893045 "source-unit" "angstrom" } "host-c" { "source-value" 5.4300043284893045 "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" 5.269496210193668 "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" 5.4300043284893045 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4300043284893045 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4300043284893045 "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" 3.028799498181304 "source-unit" "eV" "source-std-uncert-value" 0.00020661167254304495 } "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" 5.4300043284893045 "source-unit" "angstrom" } "host-b" { "source-value" 5.4300043284893045 "source-unit" "angstrom" } "host-c" { "source-value" 5.4300043284893045 "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" 5.269496210193668 "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" 5.4300043284893045 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4300043284893045 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4300043284893045 "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" 10.761403812958967 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006211497848142564 } "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" 5.4300043284893045 "source-unit" "angstrom" } "host-b" { "source-value" 5.4300043284893045 "source-unit" "angstrom" } "host-c" { "source-value" 5.4300043284893045 "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" ] } } ]