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: Pb fcc MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_002 [4.9497474655508995] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.79898986 0. 0. ] [ 0. 19.79898986 0. ] [ 0. 0. 19.79898986]] Unrelaxed Cell Vector: [19.798989862203598, 0.0, 19.798989862203598, 0.0, 0.0, 19.798989862203598] Unrelaxed Cell Energy: -522.2400000181074 Energy of Unrelaxed Cell With Vacancy: -522.2400000181074 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:43 -519.754798* 0.0590 FIRE: 1 13:40:43 -519.755286* 0.0580 FIRE: 2 13:40:43 -519.756228* 0.0559 FIRE: 3 13:40:43 -519.757565* 0.0528 FIRE: 4 13:40:43 -519.759211* 0.0487 FIRE: 5 13:40:43 -519.761063* 0.0439 FIRE: 6 13:40:43 -519.763013* 0.0383 FIRE: 7 13:40:43 -519.764951* 0.0322 FIRE: 8 13:40:43 -519.766963* 0.0250 FIRE: 9 13:40:43 -519.768901* 0.0169 FIRE: 10 13:40:43 -519.770591* 0.0151 FIRE: 11 13:40:43 -519.771866* 0.0127 FIRE: 12 13:40:43 -519.772620* 0.0090 FIRE: 13 13:40:43 -519.772838* 0.0148 FIRE: 14 13:40:43 -519.772869* 0.0145 FIRE: 15 13:40:43 -519.772931* 0.0140 FIRE: 16 13:40:43 -519.773018* 0.0132 FIRE: 17 13:40:43 -519.773124* 0.0122 FIRE: 18 13:40:43 -519.773243* 0.0110 FIRE: 19 13:40:43 -519.773365* 0.0096 FIRE: 20 13:40:43 -519.773484* 0.0080 FIRE: 21 13:40:43 -519.773601* 0.0061 FIRE: 22 13:40:43 -519.773705* 0.0039 FIRE: 23 13:40:43 -519.773777* 0.0015 FIRE: 24 13:40:43 -519.773805* 0.0015 FIRE: 25 13:40:43 -519.773806* 0.0015 FIRE: 26 13:40:43 -519.773807* 0.0015 FIRE: 27 13:40:43 -519.773809* 0.0015 FIRE: 28 13:40:43 -519.773812* 0.0014 FIRE: 29 13:40:43 -519.773815* 0.0014 FIRE: 30 13:40:43 -519.773818* 0.0013 FIRE: 31 13:40:43 -519.773821* 0.0012 FIRE: 32 13:40:43 -519.773825* 0.0011 FIRE: 33 13:40:43 -519.773830* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.424389 Iterations: 187 Function evaluations: 416 Current VFE: 0.4243890942482267 Energy of Supercell: -522.2400000181074 Unrelaxed Cell Volume: 7761.204017344339 Current Relaxed Cell Volume: 7751.647770807735 Current Relaxation Volume: 9.556246536604704 Current Cell: [[1.97908598e+01 0.00000000e+00 0.00000000e+00] [3.95350662e-05 1.97908614e+01 0.00000000e+00] [1.63903566e-05 8.41919088e-05 1.97908602e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:45 -519.775611* 0.0011 FIRE: 1 13:40:45 -519.775612* 0.0010 FIRE: 2 13:40:45 -519.775613* 0.0010 FIRE: 3 13:40:45 -519.775615* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.424385 Iterations: 336 Function evaluations: 613 Current VFE: 0.4243850020353648 Energy of Supercell: -522.2400000181074 Unrelaxed Cell Volume: 7761.204017344339 Current Relaxed Cell Volume: 7751.645148975193 Current Relaxation Volume: 9.558868369146694 Current Cell: [[ 1.97908587e+01 0.00000000e+00 0.00000000e+00] [ 2.52168072e-07 1.97908582e+01 0.00000000e+00] [-1.18231415e-07 2.96335356e-07 1.97908578e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:50 -519.775615* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.424385 Iterations: 108 Function evaluations: 269 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:52 -519.775615* 0.0010 FIRE: 1 13:40:52 -519.775616* 0.0010 FIRE: 2 13:40:52 -519.775617* 0.0010 FIRE: 3 13:40:52 -519.775619* 0.0009 FIRE: 4 13:40:52 -519.775621* 0.0009 FIRE: 5 13:40:52 -519.775623* 0.0009 FIRE: 6 13:40:52 -519.775626* 0.0008 FIRE: 7 13:40:52 -519.775629* 0.0007 FIRE: 8 13:40:52 -519.775632* 0.0007 FIRE: 9 13:40:52 -519.775635* 0.0006 FIRE: 10 13:40:52 -519.775639* 0.0005 FIRE: 11 13:40:52 -519.775642* 0.0004 FIRE: 12 13:40:52 -519.775644* 0.0003 FIRE: 13 13:40:52 -519.775645* 0.0003 FIRE: 14 13:40:52 -519.775645* 0.0002 FIRE: 15 13:40:52 -519.775646* 0.0002 FIRE: 16 13:40:52 -519.775646* 0.0002 FIRE: 17 13:40:52 -519.775646* 0.0002 FIRE: 18 13:40:52 -519.775646* 0.0002 FIRE: 19 13:40:52 -519.775646* 0.0002 FIRE: 20 13:40:52 -519.775646* 0.0001 Optimization terminated successfully. Current function value: 0.424354 Iterations: 197 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.4243541039111278 Vacancy Formation Energy (unrelaxed): 0.44520170431621864 Unrelaxed Cell Volume: 7761.204017344339 Relaxed Cell Volume: 7751.645148975193 Relaxation Volume: 9.558868369146694 Relaxed Cell Vector: [19.790815100440824, 2.600068237181688e-07, 19.790815160979015, -1.1836848458916981e-07, 2.9542926106605963e-07, 19.790815116689707] Unrelaxed Cell Vector: [19.798989862203598, 0.0, 19.798989862203598, 0.0, 0.0, 19.798989862203598] Relaxed Cell: [[ 1.97908151e+01 0.00000000e+00 0.00000000e+00] [ 2.60006824e-07 1.97908152e+01 0.00000000e+00] [-1.18368485e-07 2.95429261e-07 1.97908151e+01]] Unrelaxed Cell: [[19.79898986 0. 0. ] [ 0. 19.79898986 0. ] [ 0. 0. 19.79898986]] Supercell Size: 5 Unrelaxed Cell: [[24.74873733 0. 0. ] [ 0. 24.74873733 0. ] [ 0. 0. 24.74873733]] Unrelaxed Cell Vector: [24.748737327754498, 0.0, 24.748737327754498, 0.0, 0.0, 24.748737327754498] Unrelaxed Cell Energy: -1020.0000000354366 Energy of Unrelaxed Cell With Vacancy: -1020.0000000354366 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:56 -1017.514798* 0.0590 FIRE: 1 13:40:56 -1017.515286* 0.0580 FIRE: 2 13:40:56 -1017.516228* 0.0559 FIRE: 3 13:40:56 -1017.517565* 0.0528 FIRE: 4 13:40:56 -1017.519211* 0.0487 FIRE: 5 13:40:56 -1017.521064* 0.0439 FIRE: 6 13:40:56 -1017.523014* 0.0383 FIRE: 7 13:40:56 -1017.524955* 0.0323 FIRE: 8 13:40:56 -1017.526972* 0.0251 FIRE: 9 13:40:56 -1017.528923* 0.0169 FIRE: 10 13:40:56 -1017.530640* 0.0151 FIRE: 11 13:40:56 -1017.531972* 0.0128 FIRE: 12 13:40:56 -1017.532836* 0.0092 FIRE: 13 13:40:56 -1017.533239* 0.0145 FIRE: 14 13:40:56 -1017.533277* 0.0142 FIRE: 15 13:40:56 -1017.533350* 0.0137 FIRE: 16 13:40:56 -1017.533454* 0.0129 FIRE: 17 13:40:56 -1017.533583* 0.0118 FIRE: 18 13:40:56 -1017.533728* 0.0106 FIRE: 19 13:40:56 -1017.533880* 0.0091 FIRE: 20 13:40:56 -1017.534031* 0.0075 FIRE: 21 13:40:56 -1017.534186* 0.0056 FIRE: 22 13:40:56 -1017.534333* 0.0033 FIRE: 23 13:40:56 -1017.534454* 0.0018 FIRE: 24 13:40:56 -1017.534537* 0.0019 FIRE: 25 13:40:56 -1017.534578* 0.0042 FIRE: 26 13:40:56 -1017.534588* 0.0061 FIRE: 27 13:40:56 -1017.534592* 0.0060 FIRE: 28 13:40:56 -1017.534600* 0.0058 FIRE: 29 13:40:56 -1017.534612* 0.0056 FIRE: 30 13:40:56 -1017.534626* 0.0053 FIRE: 31 13:40:56 -1017.534643* 0.0049 FIRE: 32 13:40:56 -1017.534661* 0.0044 FIRE: 33 13:40:56 -1017.534679* 0.0039 FIRE: 34 13:40:56 -1017.534698* 0.0033 FIRE: 35 13:40:56 -1017.534718* 0.0026 FIRE: 36 13:40:56 -1017.534736* 0.0018 FIRE: 37 13:40:56 -1017.534750* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.424338 Iterations: 276 Function evaluations: 535 Current VFE: 0.42433768892567514 Energy of Supercell: -1020.0000000354366 Unrelaxed Cell Volume: 15158.601596375647 Current Relaxed Cell Volume: 15149.056612833694 Current Relaxation Volume: 9.544983541953115 Current Cell: [[2.47435416e+01 0.00000000e+00 0.00000000e+00] [5.19050604e-05 2.47435418e+01 0.00000000e+00] [5.05837681e-05 3.50330335e-05 2.47435417e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:01 -1017.535662* 0.0014 FIRE: 1 13:41:01 -1017.535663* 0.0014 FIRE: 2 13:41:01 -1017.535665* 0.0014 FIRE: 3 13:41:01 -1017.535667* 0.0013 FIRE: 4 13:41:01 -1017.535670* 0.0013 FIRE: 5 13:41:01 -1017.535674* 0.0012 FIRE: 6 13:41:01 -1017.535678* 0.0011 FIRE: 7 13:41:01 -1017.535682* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.424318 Iterations: 467 Function evaluations: 789 Current VFE: 0.42431811923370333 Energy of Supercell: -1020.0000000354366 Unrelaxed Cell Volume: 15158.601596375647 Current Relaxed Cell Volume: 15149.03942186206 Current Relaxation Volume: 9.562174513586797 Current Cell: [[2.47435325e+01 0.00000000e+00 0.00000000e+00] [3.56504680e-07 2.47435316e+01 0.00000000e+00] [8.35771908e-07 1.10755868e-07 2.47435328e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:08 -1017.535682* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.424318 Iterations: 105 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:10 -1017.535682* 0.0010 FIRE: 1 13:41:10 -1017.535682* 0.0010 FIRE: 2 13:41:10 -1017.535683* 0.0009 FIRE: 3 13:41:10 -1017.535685* 0.0009 FIRE: 4 13:41:10 -1017.535687* 0.0009 FIRE: 5 13:41:10 -1017.535689* 0.0008 FIRE: 6 13:41:10 -1017.535692* 0.0008 FIRE: 7 13:41:10 -1017.535695* 0.0007 FIRE: 8 13:41:10 -1017.535698* 0.0006 FIRE: 9 13:41:10 -1017.535702* 0.0005 FIRE: 10 13:41:10 -1017.535706* 0.0005 FIRE: 11 13:41:10 -1017.535711* 0.0004 FIRE: 12 13:41:10 -1017.535716* 0.0003 FIRE: 13 13:41:10 -1017.535720* 0.0002 FIRE: 14 13:41:10 -1017.535723* 0.0002 FIRE: 15 13:41:10 -1017.535725* 0.0001 FIRE: 16 13:41:10 -1017.535724* 0.0001 FIRE: 17 13:41:10 -1017.535724* 0.0001 FIRE: 18 13:41:10 -1017.535724* 0.0001 FIRE: 19 13:41:10 -1017.535724* 0.0001 FIRE: 20 13:41:10 -1017.535724* 0.0001 Optimization terminated successfully. Current function value: 0.424276 Iterations: 193 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.4242758760937022 Vacancy Formation Energy (unrelaxed): 0.4452017043158776 Unrelaxed Cell Volume: 15158.601596375647 Relaxed Cell Volume: 15149.03942186206 Relaxation Volume: 9.562174513586797 Relaxed Cell Vector: [24.7435000428882, 3.656260311004922e-07, 24.74350007242036, 8.482171113305805e-07, 1.0838962046005346e-07, 24.743499502567694] Unrelaxed Cell Vector: [24.748737327754498, 0.0, 24.748737327754498, 0.0, 0.0, 24.748737327754498] Relaxed Cell: [[2.47435000e+01 0.00000000e+00 0.00000000e+00] [3.65626031e-07 2.47435001e+01 0.00000000e+00] [8.48217111e-07 1.08389620e-07 2.47434995e+01]] Unrelaxed Cell: [[24.74873733 0. 0. ] [ 0. 24.74873733 0. ] [ 0. 0. 24.74873733]] Supercell Size: 6 Unrelaxed Cell: [[29.69848479 0. 0. ] [ 0. 29.69848479 0. ] [ 0. 0. 29.69848479]] Unrelaxed Cell Vector: [29.698484793305397, 0.0, 29.698484793305397, 0.0, 0.0, 29.698484793305397] Unrelaxed Cell Energy: -1762.5600000611748 Energy of Unrelaxed Cell With Vacancy: -1762.5600000611748 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:15 -1760.074798* 0.0590 FIRE: 1 13:41:15 -1760.075286* 0.0580 FIRE: 2 13:41:15 -1760.076228* 0.0559 FIRE: 3 13:41:15 -1760.077565* 0.0528 FIRE: 4 13:41:15 -1760.079211* 0.0487 FIRE: 5 13:41:15 -1760.081064* 0.0439 FIRE: 6 13:41:15 -1760.083015* 0.0383 FIRE: 7 13:41:15 -1760.084955* 0.0323 FIRE: 8 13:41:15 -1760.086972* 0.0251 FIRE: 9 13:41:15 -1760.088923* 0.0169 FIRE: 10 13:41:15 -1760.090641* 0.0151 FIRE: 11 13:41:15 -1760.091975* 0.0128 FIRE: 12 13:41:15 -1760.092846* 0.0092 FIRE: 13 13:41:15 -1760.093266* 0.0145 FIRE: 14 13:41:15 -1760.093300* 0.0175 FIRE: 15 13:41:15 -1760.093349* 0.0171 FIRE: 16 13:41:15 -1760.093445* 0.0165 FIRE: 17 13:41:15 -1760.093581* 0.0155 FIRE: 18 13:41:15 -1760.093748* 0.0142 FIRE: 19 13:41:15 -1760.093934* 0.0126 FIRE: 20 13:41:15 -1760.094129* 0.0109 FIRE: 21 13:41:15 -1760.094320* 0.0089 FIRE: 22 13:41:15 -1760.094513* 0.0066 FIRE: 23 13:41:15 -1760.094690* 0.0039 FIRE: 24 13:41:15 -1760.094831* 0.0023 FIRE: 25 13:41:15 -1760.094917* 0.0021 FIRE: 26 13:41:15 -1760.094946* 0.0047 FIRE: 27 13:41:15 -1760.094949* 0.0046 FIRE: 28 13:41:15 -1760.094955* 0.0045 FIRE: 29 13:41:15 -1760.094963* 0.0043 FIRE: 30 13:41:15 -1760.094973* 0.0041 FIRE: 31 13:41:15 -1760.094986* 0.0038 FIRE: 32 13:41:15 -1760.094999* 0.0034 FIRE: 33 13:41:15 -1760.095013* 0.0030 FIRE: 34 13:41:15 -1760.095029* 0.0026 FIRE: 35 13:41:15 -1760.095046* 0.0020 FIRE: 36 13:41:15 -1760.095063* 0.0014 FIRE: 37 13:41:15 -1760.095078* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.424391 Iterations: 249 Function evaluations: 484 Current VFE: 0.42439091922983607 Energy of Supercell: -1762.5600000611748 Unrelaxed Cell Volume: 26194.06355853714 Current Relaxed Cell Volume: 26184.50127354247 Current Relaxation Volume: 9.562284994666697 Current Cell: [[2.96948696e+01 0.00000000e+00 0.00000000e+00] [6.47994640e-05 2.96948715e+01 0.00000000e+00] [3.85201073e-05 4.74796333e-05 2.96948704e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:24 -1760.095609* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.424391 Iterations: 212 Function evaluations: 431 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:30 -1760.095609* 0.0008 FIRE: 1 13:41:30 -1760.095610* 0.0008 FIRE: 2 13:41:30 -1760.095612* 0.0008 FIRE: 3 13:41:31 -1760.095615* 0.0007 FIRE: 4 13:41:31 -1760.095618* 0.0007 FIRE: 5 13:41:31 -1760.095623* 0.0007 FIRE: 6 13:41:31 -1760.095627* 0.0007 FIRE: 7 13:41:31 -1760.095633* 0.0006 FIRE: 8 13:41:31 -1760.095640* 0.0006 FIRE: 9 13:41:31 -1760.095647* 0.0006 FIRE: 10 13:41:31 -1760.095656* 0.0005 FIRE: 11 13:41:31 -1760.095666* 0.0005 FIRE: 12 13:41:31 -1760.095677* 0.0004 FIRE: 13 13:41:31 -1760.095688* 0.0004 FIRE: 14 13:41:31 -1760.095698* 0.0003 FIRE: 15 13:41:31 -1760.095706* 0.0002 FIRE: 16 13:41:31 -1760.095712* 0.0001 FIRE: 17 13:41:31 -1760.095713* 0.0001 FIRE: 18 13:41:31 -1760.095713* 0.0001 FIRE: 19 13:41:31 -1760.095713* 0.0001 FIRE: 20 13:41:31 -1760.095713* 0.0001 Optimization terminated successfully. Current function value: 0.424287 Iterations: 258 Function evaluations: 562 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.4242870041671267 Vacancy Formation Energy (unrelaxed): 0.4452017043138312 Unrelaxed Cell Volume: 26194.06355853714 Relaxed Cell Volume: 26184.50127354247 Relaxation Volume: 9.562284994666697 Relaxed Cell Vector: [29.69484923916559, 2.0115433686467048e-05, 29.694849962338946, 4.7989874667962405e-05, 5.669063050515794e-05, 29.69484870748628] Unrelaxed Cell Vector: [29.698484793305397, 0.0, 29.698484793305397, 0.0, 0.0, 29.698484793305397] Relaxed Cell: [[2.96948492e+01 0.00000000e+00 0.00000000e+00] [2.01154337e-05 2.96948500e+01 0.00000000e+00] [4.79898747e-05 5.66906305e-05 2.96948487e+01]] Unrelaxed Cell: [[29.69848479 0. 0. ] [ 0. 29.69848479 0. ] [ 0. 0. 29.69848479]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.44520170431621864, 0.4452017043158776, 0.4452017043138312] Formation Energy By Size: [0.4243541039111278, 0.4242758760937022, 0.4242870041671267] Relaxation Volume By Size: [9.558868369146694, 9.562174513586797, 9.562284994666697] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.4452017 0.4452017] Fitting Results: (array([4.45201704e-01, 4.47244680e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.4243541 0.42427588] Fitting Results: (array([0.4241938 , 0.01025939]), 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: [9.55886837 9.56217451] Fitting Results: (array([ 9.56564326, -0.43359271]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4452017 0.4452017] Fitting Results: (array([4.45201704e-01, 6.07144402e-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: [0.42427588 0.424287 ] Fitting Results: (array([ 0.42430229, -0.00330174]), 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: [9.56217451 9.56228499] Fitting Results: (array([ 9.56243675, -0.0327801 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4452017 0.4452017 0.4452017] Fitting Results: (array([4.45201704e-01, 1.87764683e-10]), array([1.09722105e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4243541 0.42427588 0.424287 ] Fitting Results: (array([0.42424152, 0.00681082]), array([6.37915828e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [9.55886837 9.56217451 9.56228499] Fitting Results: (array([ 9.564233 , -0.33166689]), array([5.5725618e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.4452017 0.4452017 0.4452017] Fitting Results: (array([ 4.45201704e-01, 3.04641309e-09, -9.92422302e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.4243541 0.42427588 0.424287 ] Fitting Results: (array([ 0.42438994, -0.06211713, 0.23929363]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [9.55886837 9.56217451 9.56228499] Fitting Results: (array([ 9.55984607, 1.70556809, -7.07256418]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.4452017 0.4452017 0.4452017] Fitting Results: (array([ 4.45201704e-01, 1.69657478e-09, -1.91835845e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.4243541 0.42427588 0.424287 ] Fitting Results: (array([ 0.42436442, -0.02956972, 0.46255607]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [9.55886837 9.56217451 9.56228499] Fitting Results: (array([ 9.56060056, 0.74359675, -13.67131031]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.4452017 0.4452017 0.4452017] Fitting Results: (array([ 4.45201704e-01, 1.25317640e-09, -5.11506474e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.4243541 0.42427588 0.424287 ] Fitting Results: (array([ 0.42434797, -0.01887847, 1.23334836]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [9.55886837 9.56217451 9.56228499] Fitting Results: (array([ 9.56108665, 0.42760592, -36.45285237]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.44520170431551953, 0.44520170431102035], [0.4452017043135408], [0.44520170430738526], [0.445201704308444], [0.4452017043091257]] Formation Energy Fits By Size: [[0.42419380100656684, 0.4243022899822703], [0.4242415156530868], [0.42438994332687835], [0.4243644159500083], [0.4243479695509873]] Relaxation Volume Fits By Size: [[9.56564325529444, 9.562436754391836], [9.564233000877884], [9.559846071543374], [9.560600558867499], [9.561086648748631]] [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" 0.44520170431102035 "source-unit" "eV" "source-std-uncert-value" 0.00010391506270934776 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-c" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0400000000707856 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pb" ] } } { "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" 0.4243022899822703 "source-unit" "eV" "source-std-uncert-value" 0.00013594649344084481 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-c" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.0400000000707856 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.562436754391836 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0561046884221632 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-b" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-c" { "source-value" 4.9497474655508995 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pb" ] } } ]