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: Zn hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.3730509845304883, 3.875253322959656] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[11.86525492 0. 0. ] [-5.93262746 10.27561219 0. ] [ 0. 0. 19.37626661]] Unrelaxed Cell Vector: [11.865254922652442, -5.932627461326221, 10.27561218539538, 0.0, 0.0, 19.376266614798283] Unrelaxed Cell Energy: -398.75457653771423 Energy of Unrelaxed Cell With Vacancy: -398.75457653771423 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:35 -395.564540* 0.2079 FIRE: 1 16:24:35 -395.569842* 0.1752 FIRE: 2 16:24:35 -395.577171* 0.1161 FIRE: 3 16:24:35 -395.582313* 0.0453 FIRE: 4 16:24:35 -395.583226* 0.0428 FIRE: 5 16:24:35 -395.583401* 0.0412 FIRE: 6 16:24:35 -395.583714* 0.0379 FIRE: 7 16:24:35 -395.584102* 0.0333 FIRE: 8 16:24:35 -395.584488* 0.0274 FIRE: 9 16:24:35 -395.584798* 0.0205 FIRE: 10 16:24:35 -395.584982* 0.0129 FIRE: 11 16:24:36 -395.585033* 0.0129 FIRE: 12 16:24:36 -395.585036* 0.0127 FIRE: 13 16:24:36 -395.585042* 0.0125 FIRE: 14 16:24:36 -395.585050* 0.0121 FIRE: 15 16:24:36 -395.585061* 0.0116 FIRE: 16 16:24:36 -395.585073* 0.0110 FIRE: 17 16:24:36 -395.585087* 0.0103 FIRE: 18 16:24:36 -395.585101* 0.0095 FIRE: 19 16:24:36 -395.585117* 0.0086 FIRE: 20 16:24:36 -395.585135* 0.0074 FIRE: 21 16:24:36 -395.585153* 0.0061 FIRE: 22 16:24:36 -395.585171* 0.0046 FIRE: 23 16:24:36 -395.585188* 0.0043 FIRE: 24 16:24:36 -395.585203* 0.0044 FIRE: 25 16:24:36 -395.585217* 0.0044 FIRE: 26 16:24:36 -395.585229* 0.0040 FIRE: 27 16:24:36 -395.585241* 0.0038 FIRE: 28 16:24:36 -395.585251* 0.0036 FIRE: 29 16:24:36 -395.585255* 0.0031 FIRE: 30 16:24:36 -395.585255* 0.0031 FIRE: 31 16:24:36 -395.585256* 0.0030 FIRE: 32 16:24:36 -395.585257* 0.0028 FIRE: 33 16:24:36 -395.585258* 0.0027 FIRE: 34 16:24:36 -395.585259* 0.0024 FIRE: 35 16:24:36 -395.585261* 0.0022 FIRE: 36 16:24:36 -395.585262* 0.0019 FIRE: 37 16:24:36 -395.585264* 0.0016 FIRE: 38 16:24:36 -395.585266* 0.0013 FIRE: 39 16:24:37 -395.585267* 0.0011 FIRE: 40 16:24:37 -395.585269* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.574255 Iterations: 391 Function evaluations: 695 Current VFE: 1.5742545472127176 Energy of Supercell: -398.75457653771423 Unrelaxed Cell Volume: 2362.407866698946 Current Relaxed Cell Volume: 2362.0599371898033 Current Relaxation Volume: 0.3479295091424319 Current Cell: [[ 1.18646854e+01 0.00000000e+00 0.00000000e+00] [-5.93234279e+00 1.02751190e+01 0.00000000e+00] [-7.94060904e-07 7.84605723e-07 1.93752728e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:31 -395.585304* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.574255 Iterations: 156 Function evaluations: 334 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:29 -395.585304* 0.0009 FIRE: 1 16:26:29 -395.585304* 0.0008 FIRE: 2 16:26:29 -395.585305* 0.0007 FIRE: 3 16:26:29 -395.585305* 0.0006 FIRE: 4 16:26:29 -395.585306* 0.0005 FIRE: 5 16:26:29 -395.585307* 0.0005 FIRE: 6 16:26:29 -395.585307* 0.0004 FIRE: 7 16:26:29 -395.585308* 0.0003 FIRE: 8 16:26:29 -395.585308* 0.0003 FIRE: 9 16:26:29 -395.585308* 0.0004 FIRE: 10 16:26:30 -395.585308* 0.0004 FIRE: 11 16:26:30 -395.585308* 0.0004 FIRE: 12 16:26:30 -395.585308* 0.0003 FIRE: 13 16:26:30 -395.585308* 0.0002 FIRE: 14 16:26:30 -395.585308* 0.0001 FIRE: 15 16:26:30 -395.585308* 0.0001 FIRE: 16 16:26:30 -395.585308* 0.0001 FIRE: 17 16:26:30 -395.585308* 0.0001 FIRE: 18 16:26:30 -395.585308* 0.0001 FIRE: 19 16:26:31 -395.585308* 0.0001 FIRE: 20 16:26:31 -395.585308* 0.0001 Optimization terminated successfully. Current function value: 1.574250 Iterations: 202 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.5742499958061558 Vacancy Formation Energy (unrelaxed): 1.5950183061503935 Unrelaxed Cell Volume: 2362.407866698946 Relaxed Cell Volume: 2362.0599371898033 Relaxation Volume: 0.3479295091424319 Relaxed Cell Vector: [11.864687913297, -5.932343962944277, 10.275121050833361, -8.07641984742033e-07, 8.011460455648803e-07, 19.375258502523774] Unrelaxed Cell Vector: [11.865254922652442, -5.932627461326221, 10.27561218539538, 0.0, 0.0, 19.376266614798283] Relaxed Cell: [[ 1.18646879e+01 0.00000000e+00 0.00000000e+00] [-5.93234396e+00 1.02751211e+01 0.00000000e+00] [-8.07641985e-07 8.01146046e-07 1.93752585e+01]] Unrelaxed Cell: [[11.86525492 0. 0. ] [-5.93262746 10.27561219 0. ] [ 0. 0. 19.37626661]] Supercell Size: 6 Unrelaxed Cell: [[14.23830591 0. 0. ] [-7.11915295 12.33073462 0. ] [ 0. 0. 23.25151994]] Unrelaxed Cell Vector: [14.23830590718293, -7.119152953591465, 12.330734622474456, 0.0, 0.0, 23.25151993775794] Unrelaxed Cell Energy: -689.0479082571072 Energy of Unrelaxed Cell With Vacancy: -689.0479082571072 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:27:26 -685.857872* 0.2079 FIRE: 1 16:27:26 -685.863176* 0.1751 FIRE: 2 16:27:26 -685.870508* 0.1160 FIRE: 3 16:27:26 -685.875651* 0.0452 FIRE: 4 16:27:26 -685.876569* 0.0430 FIRE: 5 16:27:26 -685.876746* 0.0403 FIRE: 6 16:27:26 -685.877065* 0.0369 FIRE: 7 16:27:26 -685.877463* 0.0324 FIRE: 8 16:27:26 -685.877863* 0.0268 FIRE: 9 16:27:26 -685.878191* 0.0203 FIRE: 10 16:27:26 -685.878400* 0.0133 FIRE: 11 16:27:26 -685.878481* 0.0132 FIRE: 12 16:27:26 -685.878473* 0.0207 FIRE: 13 16:27:26 -685.878480* 0.0204 FIRE: 14 16:27:26 -685.878494* 0.0198 FIRE: 15 16:27:26 -685.878514* 0.0189 FIRE: 16 16:27:26 -685.878538* 0.0178 FIRE: 17 16:27:26 -685.878566* 0.0164 FIRE: 18 16:27:26 -685.878595* 0.0148 FIRE: 19 16:27:27 -685.878624* 0.0130 FIRE: 20 16:27:27 -685.878654* 0.0108 FIRE: 21 16:27:27 -685.878683* 0.0084 FIRE: 22 16:27:27 -685.878707* 0.0058 FIRE: 23 16:27:27 -685.878724* 0.0054 FIRE: 24 16:27:27 -685.878734* 0.0060 FIRE: 25 16:27:27 -685.878740* 0.0062 FIRE: 26 16:27:27 -685.878745* 0.0067 FIRE: 27 16:27:27 -685.878755* 0.0074 FIRE: 28 16:27:27 -685.878769* 0.0072 FIRE: 29 16:27:27 -685.878784* 0.0059 FIRE: 30 16:27:27 -685.878791* 0.0040 FIRE: 31 16:27:27 -685.878792* 0.0039 FIRE: 32 16:27:27 -685.878793* 0.0037 FIRE: 33 16:27:27 -685.878794* 0.0035 FIRE: 34 16:27:27 -685.878796* 0.0032 FIRE: 35 16:27:27 -685.878798* 0.0028 FIRE: 36 16:27:27 -685.878800* 0.0024 FIRE: 37 16:27:28 -685.878801* 0.0020 FIRE: 38 16:27:28 -685.878803* 0.0014 FIRE: 39 16:27:28 -685.878805* 0.0013 FIRE: 40 16:27:28 -685.878807* 0.0012 FIRE: 41 16:27:28 -685.878808* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.574061 Iterations: 339 Function evaluations: 625 Current VFE: 1.5740613503594432 Energy of Supercell: -689.0479082571072 Unrelaxed Cell Volume: 4082.2407936557706 Current Relaxed Cell Volume: 4081.890183357031 Current Relaxation Volume: 0.3506102987394115 Current Cell: [[ 1.42379009e+01 0.00000000e+00 0.00000000e+00] [-7.11895067e+00 1.23303848e+01 0.00000000e+00] [-7.01196450e-07 7.09178103e-07 2.32508440e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:28:59 -685.878829* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.574061 Iterations: 153 Function evaluations: 338 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:29:31 -685.878829* 0.0010 FIRE: 1 16:29:31 -685.878829* 0.0008 FIRE: 2 16:29:31 -685.878830* 0.0006 FIRE: 3 16:29:31 -685.878831* 0.0005 FIRE: 4 16:29:31 -685.878831* 0.0005 FIRE: 5 16:29:31 -685.878832* 0.0006 FIRE: 6 16:29:31 -685.878832* 0.0006 FIRE: 7 16:29:32 -685.878833* 0.0004 FIRE: 8 16:29:32 -685.878833* 0.0003 FIRE: 9 16:29:32 -685.878833* 0.0004 FIRE: 10 16:29:32 -685.878833* 0.0004 FIRE: 11 16:29:32 -685.878833* 0.0003 FIRE: 12 16:29:32 -685.878833* 0.0003 FIRE: 13 16:29:32 -685.878833* 0.0002 FIRE: 14 16:29:32 -685.878833* 0.0002 FIRE: 15 16:29:32 -685.878833* 0.0002 FIRE: 16 16:29:32 -685.878833* 0.0002 FIRE: 17 16:29:32 -685.878833* 0.0001 FIRE: 18 16:29:32 -685.878833* 0.0001 FIRE: 19 16:29:32 -685.878833* 0.0001 FIRE: 20 16:29:32 -685.878834* 0.0001 Optimization terminated successfully. Current function value: 1.574056 Iterations: 208 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5740564434083808 Vacancy Formation Energy (unrelaxed): 1.5950183061495409 Unrelaxed Cell Volume: 4082.2407936557706 Relaxed Cell Volume: 4081.890183357031 Relaxation Volume: 0.3506102987394115 Relaxed Cell Vector: [14.237901561342479, -7.1189503127026, 12.33038497164243, -7.128720030165963e-07, 7.173101231117544e-07, 23.250837641267314] Unrelaxed Cell Vector: [14.23830590718293, -7.119152953591465, 12.330734622474456, 0.0, 0.0, 23.25151993775794] Relaxed Cell: [[ 1.42379016e+01 0.00000000e+00 0.00000000e+00] [-7.11895031e+00 1.23303850e+01 0.00000000e+00] [-7.12872003e-07 7.17310123e-07 2.32508376e+01]] Unrelaxed Cell: [[14.23830591 0. 0. ] [-7.11915295 12.33073462 0. ] [ 0. 0. 23.25151994]] Supercell Size: 7 Unrelaxed Cell: [[16.61135689 0. 0. ] [-8.30567845 14.38585706 0. ] [ 0. 0. 27.12677326]] Unrelaxed Cell Vector: [16.61135689171342, -8.30567844585671, 14.385857059553532, 0.0, 0.0, 27.126773260717595] Unrelaxed Cell Energy: -1094.1825580195214 Energy of Unrelaxed Cell With Vacancy: -1094.1825580195214 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:30:14 -1090.992521* 0.2079 FIRE: 1 16:30:14 -1090.997826* 0.1751 FIRE: 2 16:30:14 -1091.005158* 0.1160 FIRE: 3 16:30:14 -1091.010302* 0.0452 FIRE: 4 16:30:14 -1091.011223* 0.0430 FIRE: 5 16:30:14 -1091.011400* 0.0403 FIRE: 6 16:30:14 -1091.011720* 0.0368 FIRE: 7 16:30:15 -1091.012118* 0.0322 FIRE: 8 16:30:15 -1091.012518* 0.0266 FIRE: 9 16:30:15 -1091.012849* 0.0200 FIRE: 10 16:30:15 -1091.013062* 0.0130 FIRE: 11 16:30:15 -1091.013149* 0.0132 FIRE: 12 16:30:15 -1091.013150* 0.0207 FIRE: 13 16:30:15 -1091.013158* 0.0204 FIRE: 14 16:30:15 -1091.013172* 0.0198 FIRE: 15 16:30:15 -1091.013193* 0.0189 FIRE: 16 16:30:15 -1091.013219* 0.0178 FIRE: 17 16:30:15 -1091.013248* 0.0164 FIRE: 18 16:30:15 -1091.013279* 0.0148 FIRE: 19 16:30:15 -1091.013310* 0.0130 FIRE: 20 16:30:15 -1091.013342* 0.0109 FIRE: 21 16:30:15 -1091.013374* 0.0085 FIRE: 22 16:30:15 -1091.013402* 0.0060 FIRE: 23 16:30:15 -1091.013424* 0.0059 FIRE: 24 16:30:15 -1091.013439* 0.0067 FIRE: 25 16:30:15 -1091.013451* 0.0070 FIRE: 26 16:30:15 -1091.013463* 0.0069 FIRE: 27 16:30:15 -1091.013479* 0.0069 FIRE: 28 16:30:15 -1091.013500* 0.0065 FIRE: 29 16:30:16 -1091.013520* 0.0053 FIRE: 30 16:30:16 -1091.013529* 0.0029 FIRE: 31 16:30:16 -1091.013529* 0.0029 FIRE: 32 16:30:16 -1091.013530* 0.0027 FIRE: 33 16:30:16 -1091.013531* 0.0025 FIRE: 34 16:30:16 -1091.013533* 0.0023 FIRE: 35 16:30:16 -1091.013534* 0.0020 FIRE: 36 16:30:16 -1091.013536* 0.0017 FIRE: 37 16:30:16 -1091.013537* 0.0014 FIRE: 38 16:30:16 -1091.013539* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.573988 Iterations: 298 Function evaluations: 568 Current VFE: 1.5739878646902525 Energy of Supercell: -1094.1825580195214 Unrelaxed Cell Volume: 6482.447186221907 Current Relaxed Cell Volume: 6482.093520723308 Current Relaxation Volume: 0.3536654985991845 Current Cell: [[ 1.66110550e+01 0.00000000e+00 0.00000000e+00] [-8.30552678e+00 1.43855961e+01 0.00000000e+00] [-2.14952966e-07 6.39755352e-07 2.71262784e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:31:29 -1091.013552* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.573988 Iterations: 156 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:32:13 -1091.013552* 0.0009 FIRE: 1 16:32:13 -1091.013552* 0.0008 FIRE: 2 16:32:13 -1091.013554* 0.0006 FIRE: 3 16:32:13 -1091.013555* 0.0005 FIRE: 4 16:32:13 -1091.013556* 0.0004 FIRE: 5 16:32:13 -1091.013557* 0.0004 FIRE: 6 16:32:13 -1091.013558* 0.0003 FIRE: 7 16:32:13 -1091.013559* 0.0004 FIRE: 8 16:32:14 -1091.013560* 0.0004 FIRE: 9 16:32:14 -1091.013560* 0.0004 FIRE: 10 16:32:14 -1091.013561* 0.0004 FIRE: 11 16:32:14 -1091.013561* 0.0003 FIRE: 12 16:32:14 -1091.013561* 0.0002 FIRE: 13 16:32:14 -1091.013561* 0.0002 FIRE: 14 16:32:14 -1091.013561* 0.0002 FIRE: 15 16:32:14 -1091.013561* 0.0002 FIRE: 16 16:32:14 -1091.013561* 0.0002 FIRE: 17 16:32:14 -1091.013561* 0.0001 FIRE: 18 16:32:14 -1091.013561* 0.0001 FIRE: 19 16:32:14 -1091.013561* 0.0001 FIRE: 20 16:32:14 -1091.013561* 0.0001 Optimization terminated successfully. Current function value: 1.573978 Iterations: 219 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.573978453892778 Vacancy Formation Energy (unrelaxed): 1.5950183061572716 Unrelaxed Cell Volume: 6482.447186221907 Relaxed Cell Volume: 6482.093520723308 Relaxation Volume: 0.3536654985991845 Relaxed Cell Vector: [16.611057417670622, -8.305528892911791, 14.38559766049932, -2.1994670133057145e-07, 6.387877545456421e-07, 27.12627682822911] Unrelaxed Cell Vector: [16.61135689171342, -8.30567844585671, 14.385857059553532, 0.0, 0.0, 27.126773260717595] Relaxed Cell: [[ 1.66110574e+01 0.00000000e+00 0.00000000e+00] [-8.30552889e+00 1.43855977e+01 0.00000000e+00] [-2.19946701e-07 6.38787755e-07 2.71262768e+01]] Unrelaxed Cell: [[16.61135689 0. 0. ] [-8.30567845 14.38585706 0. ] [ 0. 0. 27.12677326]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.5950183061503935, 1.5950183061495409, 1.5950183061572716] Formation Energy By Size: [1.5742499958061558, 1.5740564434083808, 1.573978453892778] Relaxation Volume By Size: [0.3479295091424319, 0.3506102987394115, 0.3536654985991845] [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: [1.59501831 1.59501831] Fitting Results: (array([1.59501831e+00, 2.52957425e-10]), 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: [1.57425 1.57405644] Fitting Results: (array([1.57379057, 0.05742763]), 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: [0.34792951 0.3506103 ] Fitting Results: (array([ 0.3542927 , -0.79539911]), 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: [1.59501831 1.59501831] Fitting Results: (array([ 1.59501831e+00, -4.50992980e-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: [1.57405644 1.57397845] Fitting Results: (array([1.57384581, 0.04549675]), 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: [0.3506103 0.3536655] Fitting Results: (array([ 0.35886174, -1.78231218]), 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: [1.59501831 1.59501831 1.59501831] Fitting Results: (array([ 1.59501831e+00, -1.12962078e-09]), array([1.88572535e-23]), 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: [1.57425 1.57405644 1.57397845] Fitting Results: (array([1.57381534, 0.05396453]), array([1.18337403e-10]), 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: [0.34792951 0.3506103 0.3536655 ] Fitting Results: (array([ 0.35634099, -1.08186444]), array([8.097194e-07]), 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: [1.59501831 1.59501831 1.59501831] Fitting Results: (array([ 1.59501831e+00, -3.00533995e-08, 1.23302470e-07]), 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: [1.57425 1.57405644 1.57397845] Fitting Results: (array([ 1.57390372, -0.01849188, 0.30888269]), 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: [0.34792951 0.3506103 0.3536655 ] Fitting Results: (array([ 0.36365187, -7.07539995, 25.55052502]), 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: [1.59501831 1.59501831 1.59501831] Fitting Results: (array([ 1.59501831e+00, -1.61621289e-08, 2.89052603e-07]), 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: [1.57425 1.57405644 1.57397845] Fitting Results: (array([1.57388783, 0.01630688, 0.72410023]), 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: [0.34792951 0.3506103 0.3536655 ] Fitting Results: (array([ 0.36233747, -4.19687483, 59.89698159]), 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: [1.59501831 1.59501831 1.59501831] Fitting Results: (array([ 1.59501831e+00, -1.15773068e-08, 9.36695618e-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: [1.57425 1.57405644 1.57397845] Fitting Results: (array([1.57387748, 0.02779223, 2.34649853]), 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: [0.34792951 0.3506103 0.3536655 ] Fitting Results: (array([ 0.36148161, -3.2468159 , 194.10044928]), 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: [[1.5950183061483698, 1.5950183061704202], [1.5950183061582555], [1.5950183061935355], [1.5950183061871928], [1.5950183061830632]] Formation Energy Fits By Size: [[1.573790574730119, 1.5738458103071855], [1.5738153367051948], [1.5739037185734648], [1.5738878287287026], [1.5738774820830272]] Relaxation Volume Fits By Size: [[0.35429270203196594, 0.35886174402997945], [0.3563409924650942], [0.3636518687053163], [0.3623374736737692], [0.3614816075609507]] [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" 1.5950183061704202 "source-unit" "eV" "source-std-uncert-value" 9.410797474657751e-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" 2.3730509845304883 "source-unit" "angstrom" } "host-b" { "source-value" 2.3730509845304883 "source-unit" "angstrom" } "host-c" { "source-value" 3.8752533229596566 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5950183061509535 "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" 2.3730509845304883 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.3730509845304883 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8752533229596566 "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" [ "Zn" ] } } { "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" 1.5738458103071855 "source-unit" "eV" "source-std-uncert-value" 5.866796751703215e-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" 2.3730509845304883 "source-unit" "angstrom" } "host-b" { "source-value" 2.3730509845304883 "source-unit" "angstrom" } "host-c" { "source-value" 3.8752533229596566 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5950183061509535 "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" 2.3730509845304883 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.3730509845304883 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8752533229596566 "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" [ "Zn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.35886174402997945 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004959314358614869 } "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" 2.3730509845304883 "source-unit" "angstrom" } "host-b" { "source-value" 2.3730509845304883 "source-unit" "angstrom" } "host-c" { "source-value" 3.8752533229596566 "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" [ "Zn" ] } } ]