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: Zr hcp Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000 [3.215349139254321, 5.250643158248693] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.0767457 0. 0. ] [-8.03837285 13.92287018 0. ] [ 0. 0. 26.25321579]] Unrelaxed Cell Vector: [16.076745696271605, -8.038372848135802, 13.922870183153353, 0.0, 0.0, 26.253215791243466] Unrelaxed Cell Energy: -1543.445172745005 Energy of Unrelaxed Cell With Vacancy: -1543.445172745005 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:25 -1535.046667* 0.1069 FIRE: 1 15:53:25 -1535.048633* 0.1019 FIRE: 2 15:53:25 -1535.052215* 0.0922 FIRE: 3 15:53:25 -1535.056788* 0.0785 FIRE: 4 15:53:25 -1535.061583* 0.0619 FIRE: 5 15:53:25 -1535.065848* 0.0440 FIRE: 6 15:53:25 -1535.069006* 0.0275 FIRE: 7 15:53:25 -1535.070772* 0.0185 FIRE: 8 15:53:25 -1535.071202* 0.0232 FIRE: 9 15:53:25 -1535.071241* 0.0227 FIRE: 10 15:53:25 -1535.071316* 0.0216 FIRE: 11 15:53:25 -1535.071421* 0.0201 FIRE: 12 15:53:25 -1535.071549* 0.0181 FIRE: 13 15:53:25 -1535.071689* 0.0157 FIRE: 14 15:53:25 -1535.071831* 0.0130 FIRE: 15 15:53:25 -1535.071967* 0.0102 FIRE: 16 15:53:25 -1535.072099* 0.0069 FIRE: 17 15:53:25 -1535.072216* 0.0056 FIRE: 18 15:53:25 -1535.072306* 0.0054 FIRE: 19 15:53:25 -1535.072365* 0.0052 FIRE: 20 15:53:25 -1535.072400* 0.0079 FIRE: 21 15:53:25 -1535.072425* 0.0098 FIRE: 22 15:53:25 -1535.072455* 0.0104 FIRE: 23 15:53:25 -1535.072496* 0.0096 FIRE: 24 15:53:25 -1535.072544* 0.0073 FIRE: 25 15:53:25 -1535.072583* 0.0074 FIRE: 26 15:53:25 -1535.072596* 0.0063 FIRE: 27 15:53:25 -1535.072602* 0.0060 FIRE: 28 15:53:25 -1535.072612* 0.0055 FIRE: 29 15:53:25 -1535.072624* 0.0047 FIRE: 30 15:53:25 -1535.072638* 0.0037 FIRE: 31 15:53:25 -1535.072650* 0.0026 FIRE: 32 15:53:25 -1535.072659* 0.0014 FIRE: 33 15:53:25 -1535.072665* 0.0014 FIRE: 34 15:53:25 -1535.072668* 0.0018 FIRE: 35 15:53:25 -1535.072670* 0.0019 FIRE: 36 15:53:25 -1535.072670* 0.0018 FIRE: 37 15:53:25 -1535.072671* 0.0018 FIRE: 38 15:53:25 -1535.072671* 0.0016 FIRE: 39 15:53:25 -1535.072672* 0.0015 FIRE: 40 15:53:25 -1535.072674* 0.0013 FIRE: 41 15:53:25 -1535.072675* 0.0010 FIRE: 42 15:53:25 -1535.072676* 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.196949 Iterations: 201 Function evaluations: 428 Current VFE: 2.1969493666001654 Energy of Supercell: -1543.445172745005 Unrelaxed Cell Volume: 5876.373941382664 Current Relaxed Cell Volume: 5870.4613039099995 Current Relaxation Volume: 5.9126374726647555 Current Cell: [[ 1.60714129e+01 0.00000000e+00 0.00000000e+00] [-8.03570633e+00 1.39182517e+01 0.00000000e+00] [-1.78924827e-05 1.27354213e-04 2.62442087e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:31 -1535.074443* 0.0023 FIRE: 1 15:53:31 -1535.074444* 0.0021 FIRE: 2 15:53:31 -1535.074445* 0.0018 FIRE: 3 15:53:31 -1535.074447* 0.0013 FIRE: 4 15:53:31 -1535.074449* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.196943 Iterations: 248 Function evaluations: 492 Current VFE: 2.196943257095427 Energy of Supercell: -1543.445172745005 Unrelaxed Cell Volume: 5876.373941382664 Current Relaxed Cell Volume: 5870.4542533768445 Current Relaxation Volume: 5.919688005819808 Current Cell: [[ 1.60714062e+01 0.00000000e+00 0.00000000e+00] [-8.03570243e+00 1.39182461e+01 0.00000000e+00] [-3.11224473e-05 3.81484043e-06 2.62441988e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:37 -1535.074449* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.196943 Iterations: 201 Function evaluations: 424 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:43 -1535.074449* 0.0008 FIRE: 1 15:53:43 -1535.074449* 0.0008 FIRE: 2 15:53:43 -1535.074449* 0.0007 FIRE: 3 15:53:43 -1535.074450* 0.0005 FIRE: 4 15:53:43 -1535.074450* 0.0004 FIRE: 5 15:53:43 -1535.074451* 0.0004 FIRE: 6 15:53:43 -1535.074452* 0.0003 FIRE: 7 15:53:43 -1535.074452* 0.0003 FIRE: 8 15:53:43 -1535.074453* 0.0003 FIRE: 9 15:53:43 -1535.074453* 0.0004 FIRE: 10 15:53:43 -1535.074453* 0.0004 FIRE: 11 15:53:43 -1535.074453* 0.0002 FIRE: 12 15:53:43 -1535.074453* 0.0002 FIRE: 13 15:53:43 -1535.074453* 0.0002 FIRE: 14 15:53:43 -1535.074454* 0.0002 FIRE: 15 15:53:43 -1535.074454* 0.0001 FIRE: 16 15:53:43 -1535.074454* 0.0001 FIRE: 17 15:53:43 -1535.074454* 0.0001 FIRE: 18 15:53:43 -1535.074454* 0.0001 FIRE: 19 15:53:43 -1535.074454* 0.0001 FIRE: 20 15:53:43 -1535.074454* 0.0001 Optimization terminated successfully. Current function value: 2.196938 Iterations: 302 Function evaluations: 629 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.196938406628533 Vacancy Formation Energy (unrelaxed): 2.2247251618960036 Unrelaxed Cell Volume: 5876.373941382664 Relaxed Cell Volume: 5870.4542533768445 Relaxation Volume: 5.919688005819808 Relaxed Cell Vector: [16.071400867193788, -8.035700330309103, 13.918240916797082, -1.321333532865276e-06, 7.1354170458228775e-06, 26.244200063851878] Unrelaxed Cell Vector: [16.076745696271605, -8.038372848135802, 13.922870183153353, 0.0, 0.0, 26.253215791243466] Relaxed Cell: [[ 1.60714009e+01 0.00000000e+00 0.00000000e+00] [-8.03570033e+00 1.39182409e+01 0.00000000e+00] [-1.32133353e-06 7.13541705e-06 2.62442001e+01]] Unrelaxed Cell: [[16.0767457 0. 0. ] [-8.03837285 13.92287018 0. ] [ 0. 0. 26.25321579]] Supercell Size: 6 Unrelaxed Cell: [[19.29209484 0. 0. ] [-9.64604742 16.70744422 0. ] [ 0. 0. 31.50385895]] Unrelaxed Cell Vector: [19.292094835525926, -9.646047417762963, 16.707444219784023, 0.0, 0.0, 31.503858949492162] Unrelaxed Cell Energy: -2667.0732585031856 Energy of Unrelaxed Cell With Vacancy: -2667.0732585031856 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:52 -2658.674753* 0.1069 FIRE: 1 15:53:52 -2658.676719* 0.1019 FIRE: 2 15:53:52 -2658.680303* 0.0922 FIRE: 3 15:53:52 -2658.684885* 0.0786 FIRE: 4 15:53:52 -2658.689706* 0.0621 FIRE: 5 15:53:52 -2658.694030* 0.0443 FIRE: 6 15:53:52 -2658.697306* 0.0280 FIRE: 7 15:53:52 -2658.699282* 0.0187 FIRE: 8 15:53:52 -2658.700065* 0.0222 FIRE: 9 15:53:52 -2658.700113* 0.0216 FIRE: 10 15:53:52 -2658.700205* 0.0205 FIRE: 11 15:53:52 -2658.700334* 0.0188 FIRE: 12 15:53:52 -2658.700491* 0.0167 FIRE: 13 15:53:52 -2658.700664* 0.0142 FIRE: 14 15:53:52 -2658.700840* 0.0113 FIRE: 15 15:53:52 -2658.701008* 0.0086 FIRE: 16 15:53:52 -2658.701173* 0.0078 FIRE: 17 15:53:52 -2658.701319* 0.0068 FIRE: 18 15:53:52 -2658.701430* 0.0055 FIRE: 19 15:53:52 -2658.701501* 0.0068 FIRE: 20 15:53:52 -2658.701539* 0.0093 FIRE: 21 15:53:52 -2658.701565* 0.0105 FIRE: 22 15:53:52 -2658.701597* 0.0104 FIRE: 23 15:53:52 -2658.701645* 0.0093 FIRE: 24 15:53:52 -2658.701705* 0.0067 FIRE: 25 15:53:52 -2658.701756* 0.0054 FIRE: 26 15:53:52 -2658.701777* 0.0047 FIRE: 27 15:53:52 -2658.701785* 0.0046 FIRE: 28 15:53:52 -2658.701799* 0.0044 FIRE: 29 15:53:52 -2658.701817* 0.0041 FIRE: 30 15:53:52 -2658.701838* 0.0038 FIRE: 31 15:53:52 -2658.701858* 0.0033 FIRE: 32 15:53:52 -2658.701876* 0.0029 FIRE: 33 15:53:52 -2658.701891* 0.0024 FIRE: 34 15:53:52 -2658.701903* 0.0020 FIRE: 35 15:53:52 -2658.701912* 0.0021 FIRE: 36 15:53:52 -2658.701917* 0.0019 FIRE: 37 15:53:52 -2658.701919* 0.0015 FIRE: 38 15:53:52 -2658.701919* 0.0015 FIRE: 39 15:53:52 -2658.701920* 0.0014 FIRE: 40 15:53:52 -2658.701921* 0.0013 FIRE: 41 15:53:52 -2658.701922* 0.0012 FIRE: 42 15:53:52 -2658.701923* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.196525 Iterations: 200 Function evaluations: 421 Current VFE: 2.196525037484207 Energy of Supercell: -2667.0732585031856 Unrelaxed Cell Volume: 10154.374170709234 Current Relaxed Cell Volume: 10148.446978151169 Current Relaxation Volume: 5.927192558065144 Current Cell: [[ 1.92883573e+01 0.00000000e+00 0.00000000e+00] [-9.64417918e+00 1.67042079e+01 0.00000000e+00] [-7.10916404e-06 1.33935418e-04 3.14976721e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:02 -2658.702953* 0.0012 FIRE: 1 15:54:02 -2658.702953* 0.0011 FIRE: 2 15:54:02 -2658.702954* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.196523 Iterations: 197 Function evaluations: 423 Current VFE: 2.1965233617661397 Energy of Supercell: -2667.0732585031856 Unrelaxed Cell Volume: 10154.374170709234 Current Relaxed Cell Volume: 10148.445834787912 Current Relaxation Volume: 5.928335921322287 Current Cell: [[ 1.92883573e+01 0.00000000e+00 0.00000000e+00] [-9.64417871e+00 1.67042069e+01 0.00000000e+00] [-9.73653963e-06 -6.20312584e-07 3.14976705e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:12 -2658.702954* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.196523 Iterations: 174 Function evaluations: 362 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:20 -2658.702954* 0.0009 FIRE: 1 15:54:20 -2658.702955* 0.0009 FIRE: 2 15:54:20 -2658.702956* 0.0007 FIRE: 3 15:54:20 -2658.702956* 0.0005 FIRE: 4 15:54:20 -2658.702957* 0.0003 FIRE: 5 15:54:20 -2658.702958* 0.0003 FIRE: 6 15:54:20 -2658.702958* 0.0003 FIRE: 7 15:54:20 -2658.702958* 0.0004 FIRE: 8 15:54:20 -2658.702958* 0.0004 FIRE: 9 15:54:20 -2658.702958* 0.0004 FIRE: 10 15:54:20 -2658.702958* 0.0003 FIRE: 11 15:54:20 -2658.702958* 0.0003 FIRE: 12 15:54:20 -2658.702958* 0.0003 FIRE: 13 15:54:20 -2658.702958* 0.0002 FIRE: 14 15:54:20 -2658.702958* 0.0002 FIRE: 15 15:54:20 -2658.702958* 0.0001 FIRE: 16 15:54:20 -2658.702958* 0.0001 FIRE: 17 15:54:20 -2658.702958* 0.0001 FIRE: 18 15:54:20 -2658.702958* 0.0001 FIRE: 19 15:54:20 -2658.702958* 0.0002 FIRE: 20 15:54:20 -2658.702958* 0.0002 Optimization terminated successfully. Current function value: 2.196520 Iterations: 206 Function evaluations: 477 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.196519661115417 Vacancy Formation Energy (unrelaxed): 2.2247251618687187 Unrelaxed Cell Volume: 10154.374170709234 Relaxed Cell Volume: 10148.445834787912 Relaxation Volume: 5.928335921322287 Relaxed Cell Vector: [19.288354874647716, -9.644177609174385, 16.704205495525336, -9.98670131873177e-06, -6.381212330070521e-07, 31.497663178784904] Unrelaxed Cell Vector: [19.292094835525926, -9.646047417762963, 16.707444219784023, 0.0, 0.0, 31.503858949492162] Relaxed Cell: [[ 1.92883549e+01 0.00000000e+00 0.00000000e+00] [-9.64417761e+00 1.67042055e+01 0.00000000e+00] [-9.98670132e-06 -6.38121233e-07 3.14976632e+01]] Unrelaxed Cell: [[19.29209484 0. 0. ] [-9.64604742 16.70744422 0. ] [ 0. 0. 31.50385895]] Supercell Size: 7 Unrelaxed Cell: [[ 22.50744397 0. 0. ] [-11.25372199 19.49201826 0. ] [ 0. 0. 36.75450211]] Unrelaxed Cell Vector: [22.507443974780248, -11.253721987390124, 19.492018256414696, 0.0, 0.0, 36.754502107740855] Unrelaxed Cell Energy: -4235.213554011846 Energy of Unrelaxed Cell With Vacancy: -4235.213554011846 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:31 -4226.815048* 0.1069 FIRE: 1 15:54:31 -4226.817014* 0.1019 FIRE: 2 15:54:31 -4226.820599* 0.0922 FIRE: 3 15:54:31 -4226.825181* 0.0786 FIRE: 4 15:54:31 -4226.830003* 0.0621 FIRE: 5 15:54:31 -4226.834333* 0.0443 FIRE: 6 15:54:31 -4226.837624* 0.0280 FIRE: 7 15:54:31 -4226.839637* 0.0187 FIRE: 8 15:54:31 -4226.840507* 0.0222 FIRE: 9 15:54:31 -4226.840319* 0.0320 FIRE: 10 15:54:31 -4226.840401* 0.0313 FIRE: 11 15:54:31 -4226.840557* 0.0299 FIRE: 12 15:54:31 -4226.840776* 0.0278 FIRE: 13 15:54:31 -4226.841040* 0.0251 FIRE: 14 15:54:31 -4226.841327* 0.0219 FIRE: 15 15:54:31 -4226.841616* 0.0183 FIRE: 16 15:54:31 -4226.841885* 0.0142 FIRE: 17 15:54:31 -4226.842137* 0.0095 FIRE: 18 15:54:31 -4226.842339* 0.0046 FIRE: 19 15:54:31 -4226.842459* 0.0035 FIRE: 20 15:54:31 -4226.842482* 0.0078 FIRE: 21 15:54:31 -4226.842485* 0.0077 FIRE: 22 15:54:31 -4226.842491* 0.0075 FIRE: 23 15:54:31 -4226.842499* 0.0072 FIRE: 24 15:54:31 -4226.842510* 0.0068 FIRE: 25 15:54:31 -4226.842523* 0.0063 FIRE: 26 15:54:32 -4226.842537* 0.0058 FIRE: 27 15:54:32 -4226.842552* 0.0052 FIRE: 28 15:54:32 -4226.842568* 0.0044 FIRE: 29 15:54:32 -4226.842586* 0.0036 FIRE: 30 15:54:32 -4226.842605* 0.0026 FIRE: 31 15:54:32 -4226.842623* 0.0016 FIRE: 32 15:54:32 -4226.842640* 0.0013 FIRE: 33 15:54:32 -4226.842656* 0.0014 FIRE: 34 15:54:32 -4226.842672* 0.0021 FIRE: 35 15:54:32 -4226.842688* 0.0027 FIRE: 36 15:54:32 -4226.842707* 0.0029 FIRE: 37 15:54:32 -4226.842730* 0.0026 FIRE: 38 15:54:32 -4226.842753* 0.0020 FIRE: 39 15:54:32 -4226.842773* 0.0011 FIRE: 40 15:54:32 -4226.842786* 0.0011 FIRE: 41 15:54:32 -4226.842791* 0.0017 FIRE: 42 15:54:32 -4226.842791* 0.0016 FIRE: 43 15:54:32 -4226.842793* 0.0014 FIRE: 44 15:54:32 -4226.842795* 0.0012 FIRE: 45 15:54:32 -4226.842797* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.196326 Iterations: 331 Function evaluations: 622 Current VFE: 2.19632632763296 Energy of Supercell: -4235.213554011846 Unrelaxed Cell Volume: 16124.77009515402 Current Relaxed Cell Volume: 16118.838458546597 Current Relaxation Volume: 5.931636607421751 Current Cell: [[ 2.25046872e+01 0.00000000e+00 0.00000000e+00] [-1.12523437e+01 1.94896297e+01 0.00000000e+00] [ 3.23543221e-05 2.38704022e-05 3.67499858e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:52 -4226.843447* 0.0016 FIRE: 1 15:54:52 -4226.843448* 0.0015 FIRE: 2 15:54:52 -4226.843449* 0.0013 FIRE: 3 15:54:52 -4226.843450* 0.0010 FIRE: 4 15:54:52 -4226.843451* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.196322 Iterations: 165 Function evaluations: 369 Current VFE: 2.1963220128263856 Energy of Supercell: -4235.213554011846 Unrelaxed Cell Volume: 16124.77009515402 Current Relaxed Cell Volume: 16118.83341402283 Current Relaxation Volume: 5.936681131188379 Current Cell: [[ 2.25046845e+01 0.00000000e+00 0.00000000e+00] [-1.12523417e+01 1.94896288e+01 0.00000000e+00] [ 3.15818070e-05 2.42477009e-05 3.67499802e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:04 -4226.843451* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.196322 Iterations: 201 Function evaluations: 408 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:17 -4226.843451* 0.0007 FIRE: 1 15:55:17 -4226.843452* 0.0007 FIRE: 2 15:55:18 -4226.843452* 0.0006 FIRE: 3 15:55:18 -4226.843452* 0.0005 FIRE: 4 15:55:18 -4226.843453* 0.0004 FIRE: 5 15:55:18 -4226.843454* 0.0003 FIRE: 6 15:55:18 -4226.843454* 0.0003 FIRE: 7 15:55:18 -4226.843455* 0.0003 FIRE: 8 15:55:18 -4226.843455* 0.0003 FIRE: 9 15:55:18 -4226.843456* 0.0003 FIRE: 10 15:55:18 -4226.843456* 0.0003 FIRE: 11 15:55:18 -4226.843456* 0.0002 FIRE: 12 15:55:18 -4226.843456* 0.0001 FIRE: 13 15:55:18 -4226.843456* 0.0001 FIRE: 14 15:55:18 -4226.843456* 0.0001 FIRE: 15 15:55:18 -4226.843456* 0.0001 FIRE: 16 15:55:18 -4226.843456* 0.0001 FIRE: 17 15:55:18 -4226.843456* 0.0001 FIRE: 18 15:55:18 -4226.843457* 0.0001 FIRE: 19 15:55:18 -4226.843457* 0.0001 FIRE: 20 15:55:18 -4226.843457* 0.0001 Optimization terminated successfully. Current function value: 2.196317 Iterations: 252 Function evaluations: 554 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.196316734640277 Vacancy Formation Energy (unrelaxed): 2.224725161853712 Unrelaxed Cell Volume: 16124.77009515402 Relaxed Cell Volume: 16118.83341402283 Relaxation Volume: 5.936681131188379 Relaxed Cell Vector: [22.504687048964378, -11.252345889871599, 19.48962862629502, 1.3495593979031181e-05, 3.0207845969083296e-05, 36.74997407519655] Unrelaxed Cell Vector: [22.507443974780248, -11.253721987390124, 19.492018256414696, 0.0, 0.0, 36.754502107740855] Relaxed Cell: [[ 2.25046870e+01 0.00000000e+00 0.00000000e+00] [-1.12523459e+01 1.94896286e+01 0.00000000e+00] [ 1.34955940e-05 3.02078460e-05 3.67499741e+01]] Unrelaxed Cell: [[ 22.50744397 0. 0. ] [-11.25372199 19.49201826 0. ] [ 0. 0. 36.75450211]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.2247251618960036, 2.2247251618687187, 2.224725161853712] Formation Energy By Size: [2.196938406628533, 2.196519661115417, 2.196316734640277] Relaxation Volume By Size: [5.919688005819808, 5.928335921322287, 5.936681131188379] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.22472516 2.22472516] Fitting Results: (array([2.22472516e+00, 8.09556925e-09]), 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: [2.19693841 2.19651966] Fitting Results: (array([2.19594446, 0.12424317]), 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: [5.91968801 5.92833592] Fitting Results: (array([ 5.94021493, -2.56586504]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.22472516 2.22472516] Fitting Results: (array([2.22472516e+00, 8.75423556e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.19651966 2.19631673] Fitting Results: (array([2.1959716 , 0.11838123]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [5.92833592 5.93668113] Fitting Results: (array([ 5.95087456, -4.86834574]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.22472516 2.22472516 2.22472516] Fitting Results: (array([2.22472516e+00, 8.28671726e-09]), array([3.61040729e-25]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.19693841 2.19651966 2.19631673] Fitting Results: (array([2.19595663, 0.12254166]), array([2.85666652e-11]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [5.91968801 5.92833592 5.93668113] Fitting Results: (array([ 5.94499361, -3.23419228]), array([4.40726068e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.22472516 2.22472516 2.22472516] Fitting Results: (array([ 2.22472516e+00, 1.22888723e-08, -1.70612425e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.19693841 2.19651966 2.19631673] Fitting Results: (array([2.19600005, 0.08694203, 0.15176175]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [5.91968801 5.92833592 5.93668113] Fitting Results: (array([ 5.96204998, -17.21718654, 59.60969852]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.22472516 2.22472516 2.22472516] Fitting Results: (array([ 2.22472516e+00, 1.03667507e-08, -3.99959267e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.19693841 2.19651966 2.19631673] Fitting Results: (array([2.19599224, 0.10403952, 0.35576845]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [5.91968801 5.92833592 5.93668113] Fitting Results: (array([ 5.95898348, -10.50155098, 139.74041678]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.22472516 2.22472516 2.22472516] Fitting Results: (array([ 2.22472516e+00, 9.73235338e-09, -1.29609659e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.19693841 2.19651966 2.19631673] Fitting Results: (array([2.19598716, 0.10968256, 1.1528931 ]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [5.91968801 5.92833592 5.93668113] Fitting Results: (array([ 5.95698673, -8.28505145, 452.8388069 ]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[2.2247251618312394, 2.2247251618281894], [2.2247251618298725], [2.22472516182499], [2.224725161825868], [2.22472516182644]] Formation Energy Fits By Size: [[2.195944461234764, 2.1959715998479137], [2.1959566274091404], [2.1960000516197624], [2.1959922445437274], [2.1959871609793065]] Relaxation Volume Fits By Size: [[5.940214926133385, 5.950874558992127], [5.944993613660161], [5.962049980537585], [5.958983480279164], [5.956986733796456]] [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" 2.2247251618281894 "source-unit" "eV" "source-std-uncert-value" 5.2781861086269295e-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" [ "hcp" ] } "host-a" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "host-b" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "host-c" { "source-value" 5.250643158248693 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.173780690979845 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.250643158248693 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "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" 2.1959715998479137 "source-unit" "eV" "source-std-uncert-value" 2.893721772959256e-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" [ "hcp" ] } "host-a" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "host-b" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "host-c" { "source-value" 5.250643158248693 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.173780690979845 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.250643158248693 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.950874558992127 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011224124799023197 } "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" [ "hcp" ] } "host-a" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "host-b" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "host-c" { "source-value" 5.250643158248693 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } ]