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: Pt fcc EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 [3.976400005817414] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.90560002 0. 0. ] [ 0. 15.90560002 0. ] [ 0. 0. 15.90560002]] Unrelaxed Cell Vector: [15.905600023269656, 0.0, 15.905600023269656, 0.0, 0.0, 15.905600023269656] Unrelaxed Cell Energy: -1409.4512230401492 Energy of Unrelaxed Cell With Vacancy: -1409.4512230401492 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:10 -1402.014306* 0.3000 FIRE: 1 18:57:10 -1402.025427* 0.2815 FIRE: 2 18:57:10 -1402.045190* 0.2455 FIRE: 3 18:57:10 -1402.069233* 0.1941 FIRE: 4 18:57:10 -1402.092362* 0.1303 FIRE: 5 18:57:11 -1402.109896* 0.0588 FIRE: 6 18:57:11 -1402.119134* 0.0523 FIRE: 7 18:57:11 -1402.120708* 0.0726 FIRE: 8 18:57:11 -1402.121039* 0.0708 FIRE: 9 18:57:11 -1402.121674* 0.0671 FIRE: 10 18:57:11 -1402.122563* 0.0618 FIRE: 11 18:57:11 -1402.123634* 0.0549 FIRE: 12 18:57:11 -1402.124803* 0.0467 FIRE: 13 18:57:11 -1402.125982* 0.0373 FIRE: 14 18:57:11 -1402.127083* 0.0270 FIRE: 15 18:57:11 -1402.128123* 0.0150 FIRE: 16 18:57:11 -1402.128971* 0.0120 FIRE: 17 18:57:11 -1402.129508* 0.0122 FIRE: 18 18:57:11 -1402.129689* 0.0246 FIRE: 19 18:57:11 -1402.129704* 0.0243 FIRE: 20 18:57:11 -1402.129734* 0.0238 FIRE: 21 18:57:11 -1402.129776* 0.0229 FIRE: 22 18:57:11 -1402.129830* 0.0219 FIRE: 23 18:57:11 -1402.129893* 0.0206 FIRE: 24 18:57:11 -1402.129963* 0.0190 FIRE: 25 18:57:11 -1402.130036* 0.0173 FIRE: 26 18:57:11 -1402.130119* 0.0152 FIRE: 27 18:57:11 -1402.130208* 0.0127 FIRE: 28 18:57:11 -1402.130299* 0.0097 FIRE: 29 18:57:11 -1402.130384* 0.0064 FIRE: 30 18:57:11 -1402.130459* 0.0048 FIRE: 31 18:57:11 -1402.130517* 0.0053 FIRE: 32 18:57:11 -1402.130560* 0.0057 FIRE: 33 18:57:11 -1402.130592* 0.0065 FIRE: 34 18:57:11 -1402.130620* 0.0078 FIRE: 35 18:57:11 -1402.130644* 0.0077 FIRE: 36 18:57:11 -1402.130655* 0.0062 FIRE: 37 18:57:11 -1402.130657* 0.0060 FIRE: 38 18:57:11 -1402.130661* 0.0058 FIRE: 39 18:57:11 -1402.130666* 0.0054 FIRE: 40 18:57:11 -1402.130672* 0.0048 FIRE: 41 18:57:11 -1402.130679* 0.0042 FIRE: 42 18:57:11 -1402.130686* 0.0035 FIRE: 43 18:57:11 -1402.130692* 0.0027 FIRE: 44 18:57:11 -1402.130697* 0.0018 FIRE: 45 18:57:11 -1402.130701* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.808670 Iterations: 258 Function evaluations: 512 Current VFE: 1.808669899509141 Energy of Supercell: -1409.4512230401492 Unrelaxed Cell Volume: 4023.927721708461 Current Relaxed Cell Volume: 4018.097383427503 Current Relaxation Volume: 5.830338280958131 Current Cell: [[ 1.58979136e+01 0.00000000e+00 0.00000000e+00] [ 1.38791964e-05 1.58979147e+01 0.00000000e+00] [-2.16940768e-06 1.36815618e-04 1.58979147e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:21 -1402.136884* 0.0030 FIRE: 1 18:57:21 -1402.136886* 0.0027 FIRE: 2 18:57:21 -1402.136888* 0.0022 FIRE: 3 18:57:21 -1402.136891* 0.0014 FIRE: 4 18:57:21 -1402.136893* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.808661 Iterations: 193 Function evaluations: 398 Current VFE: 1.8086613761126955 Energy of Supercell: -1409.4512230401492 Unrelaxed Cell Volume: 4023.927721708461 Current Relaxed Cell Volume: 4018.091942193137 Current Relaxation Volume: 5.835779515323793 Current Cell: [[ 1.58979050e+01 0.00000000e+00 0.00000000e+00] [ 1.49212195e-05 1.58979076e+01 0.00000000e+00] [-2.73727239e-06 7.91215871e-07 1.58979088e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:24 -1402.136893* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.808661 Iterations: 171 Function evaluations: 363 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:27 -1402.136893* 0.0006 FIRE: 1 18:57:27 -1402.136893* 0.0005 FIRE: 2 18:57:27 -1402.136893* 0.0004 FIRE: 3 18:57:27 -1402.136894* 0.0003 FIRE: 4 18:57:27 -1402.136894* 0.0002 FIRE: 5 18:57:27 -1402.136894* 0.0002 FIRE: 6 18:57:27 -1402.136894* 0.0002 FIRE: 7 18:57:27 -1402.136894* 0.0003 FIRE: 8 18:57:27 -1402.136894* 0.0003 FIRE: 9 18:57:27 -1402.136894* 0.0003 FIRE: 10 18:57:27 -1402.136894* 0.0002 FIRE: 11 18:57:27 -1402.136894* 0.0002 FIRE: 12 18:57:27 -1402.136894* 0.0002 FIRE: 13 18:57:27 -1402.136894* 0.0002 FIRE: 14 18:57:27 -1402.136894* 0.0001 FIRE: 15 18:57:27 -1402.136894* 0.0001 FIRE: 16 18:57:27 -1402.136894* 0.0001 FIRE: 17 18:57:27 -1402.136894* 0.0000 FIRE: 18 18:57:27 -1402.136894* 0.0000 FIRE: 19 18:57:27 -1402.136894* 0.0001 FIRE: 20 18:57:27 -1402.136894* 0.0001 Optimization terminated successfully. Current function value: 1.808660 Iterations: 196 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8086599491875859 Vacancy Formation Energy (unrelaxed): 1.9312480280425461 Unrelaxed Cell Volume: 4023.927721708461 Relaxed Cell Volume: 4018.091942193137 Relaxation Volume: 5.835779515323793 Relaxed Cell Vector: [15.897908452444844, 1.3598549996921908e-05, 15.897905280489077, -2.914133718297728e-06, 8.123475213751021e-07, 15.897904541453023] Unrelaxed Cell Vector: [15.905600023269656, 0.0, 15.905600023269656, 0.0, 0.0, 15.905600023269656] Relaxed Cell: [[ 1.58979085e+01 0.00000000e+00 0.00000000e+00] [ 1.35985500e-05 1.58979053e+01 0.00000000e+00] [-2.91413372e-06 8.12347521e-07 1.58979045e+01]] Unrelaxed Cell: [[15.90560002 0. 0. ] [ 0. 15.90560002 0. ] [ 0. 0. 15.90560002]] Supercell Size: 5 Unrelaxed Cell: [[19.88200003 0. 0. ] [ 0. 19.88200003 0. ] [ 0. 0. 19.88200003]] Unrelaxed Cell Vector: [19.88200002908707, 0.0, 19.88200002908707, 0.0, 0.0, 19.88200002908707] Unrelaxed Cell Energy: -2752.834420000147 Energy of Unrelaxed Cell With Vacancy: -2752.834420000147 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:31 -2745.397503* 0.3000 FIRE: 1 18:57:31 -2745.408624* 0.2815 FIRE: 2 18:57:31 -2745.428387* 0.2455 FIRE: 3 18:57:31 -2745.452430* 0.1941 FIRE: 4 18:57:31 -2745.475561* 0.1303 FIRE: 5 18:57:31 -2745.493107* 0.0588 FIRE: 6 18:57:31 -2745.502388* 0.0524 FIRE: 7 18:57:31 -2745.504092* 0.0726 FIRE: 8 18:57:31 -2745.504436* 0.0708 FIRE: 9 18:57:31 -2745.505098* 0.0671 FIRE: 10 18:57:31 -2745.506026* 0.0618 FIRE: 11 18:57:31 -2745.507152* 0.0549 FIRE: 12 18:57:31 -2745.508391* 0.0466 FIRE: 13 18:57:31 -2745.509657* 0.0372 FIRE: 14 18:57:31 -2745.510863* 0.0269 FIRE: 15 18:57:31 -2745.512043* 0.0159 FIRE: 16 18:57:31 -2745.513079* 0.0138 FIRE: 17 18:57:31 -2745.513865* 0.0121 FIRE: 18 18:57:31 -2745.514361* 0.0247 FIRE: 19 18:57:31 -2745.514645* 0.0343 FIRE: 20 18:57:31 -2745.514873* 0.0393 FIRE: 21 18:57:31 -2745.515192* 0.0388 FIRE: 22 18:57:31 -2745.515634* 0.0320 FIRE: 23 18:57:31 -2745.516060* 0.0190 FIRE: 24 18:57:31 -2745.516187* 0.0095 FIRE: 25 18:57:31 -2745.516216* 0.0092 FIRE: 26 18:57:31 -2745.516271* 0.0088 FIRE: 27 18:57:31 -2745.516345* 0.0081 FIRE: 28 18:57:31 -2745.516430* 0.0073 FIRE: 29 18:57:31 -2745.516518* 0.0063 FIRE: 30 18:57:31 -2745.516601* 0.0051 FIRE: 31 18:57:31 -2745.516672* 0.0040 FIRE: 32 18:57:31 -2745.516732* 0.0036 FIRE: 33 18:57:31 -2745.516776* 0.0039 FIRE: 34 18:57:31 -2745.516804* 0.0036 FIRE: 35 18:57:31 -2745.516820* 0.0034 FIRE: 36 18:57:31 -2745.516828* 0.0035 FIRE: 37 18:57:31 -2745.516830* 0.0034 FIRE: 38 18:57:31 -2745.516835* 0.0033 FIRE: 39 18:57:31 -2745.516842* 0.0032 FIRE: 40 18:57:31 -2745.516850* 0.0030 FIRE: 41 18:57:31 -2745.516859* 0.0027 FIRE: 42 18:57:31 -2745.516868* 0.0025 FIRE: 43 18:57:31 -2745.516876* 0.0021 FIRE: 44 18:57:31 -2745.516884* 0.0017 FIRE: 45 18:57:31 -2745.516890* 0.0012 FIRE: 46 18:57:31 -2745.516893* 0.0005 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.808679 Iterations: 381 Function evaluations: 690 Current VFE: 1.8086788712948874 Energy of Supercell: -2752.834420000147 Unrelaxed Cell Volume: 7859.233831461829 Current Relaxed Cell Volume: 7853.398987132507 Current Relaxation Volume: 5.83484432932255 Current Cell: [[1.98770815e+01 0.00000000e+00 0.00000000e+00] [6.53771156e-06 1.98770772e+01 0.00000000e+00] [2.78945958e-05 5.24761685e-05 1.98770770e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:51 -2745.520072* 0.0014 FIRE: 1 18:57:51 -2745.520073* 0.0013 FIRE: 2 18:57:51 -2745.520073* 0.0011 FIRE: 3 18:57:51 -2745.520074* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.808677 Iterations: 217 Function evaluations: 425 Current VFE: 1.8086767408626656 Energy of Supercell: -2752.834420000147 Unrelaxed Cell Volume: 7859.233831461829 Current Relaxed Cell Volume: 7853.397311299595 Current Relaxation Volume: 5.836520162234592 Current Cell: [[ 1.98770773e+01 0.00000000e+00 0.00000000e+00] [ 1.58420734e-05 1.98770774e+01 0.00000000e+00] [ 4.94202413e-06 -9.92348867e-08 1.98770767e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:58 -2745.520074* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.808677 Iterations: 168 Function evaluations: 371 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:02 -2745.520074* 0.0008 FIRE: 1 18:58:02 -2745.520075* 0.0007 FIRE: 2 18:58:02 -2745.520075* 0.0006 FIRE: 3 18:58:02 -2745.520075* 0.0005 FIRE: 4 18:58:02 -2745.520076* 0.0003 FIRE: 5 18:58:02 -2745.520076* 0.0002 FIRE: 6 18:58:02 -2745.520076* 0.0002 FIRE: 7 18:58:02 -2745.520077* 0.0003 FIRE: 8 18:58:02 -2745.520077* 0.0004 FIRE: 9 18:58:02 -2745.520077* 0.0003 FIRE: 10 18:58:02 -2745.520077* 0.0003 FIRE: 11 18:58:02 -2745.520077* 0.0003 FIRE: 12 18:58:02 -2745.520077* 0.0003 FIRE: 13 18:58:02 -2745.520077* 0.0002 FIRE: 14 18:58:02 -2745.520077* 0.0002 FIRE: 15 18:58:02 -2745.520077* 0.0002 FIRE: 16 18:58:02 -2745.520077* 0.0001 FIRE: 17 18:58:02 -2745.520077* 0.0001 FIRE: 18 18:58:02 -2745.520077* 0.0000 FIRE: 19 18:58:02 -2745.520077* 0.0001 FIRE: 20 18:58:02 -2745.520077* 0.0001 Optimization terminated successfully. Current function value: 1.808674 Iterations: 211 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.8086743554463283 Vacancy Formation Energy (unrelaxed): 1.9312480280359523 Unrelaxed Cell Volume: 7859.233831461829 Relaxed Cell Volume: 7853.397311299595 Relaxation Volume: 5.836520162234592 Relaxed Cell Vector: [19.87707486879613, -7.418095544141464e-08, 19.87707716019321, 5.952606620056829e-06, -1.25527147189168e-07, 19.877074286598862] Unrelaxed Cell Vector: [19.88200002908707, 0.0, 19.88200002908707, 0.0, 0.0, 19.88200002908707] Relaxed Cell: [[ 1.98770749e+01 0.00000000e+00 0.00000000e+00] [-7.41809554e-08 1.98770772e+01 0.00000000e+00] [ 5.95260662e-06 -1.25527147e-07 1.98770743e+01]] Unrelaxed Cell: [[19.88200003 0. 0. ] [ 0. 19.88200003 0. ] [ 0. 0. 19.88200003]] Supercell Size: 6 Unrelaxed Cell: [[23.85840003 0. 0. ] [ 0. 23.85840003 0. ] [ 0. 0. 23.85840003]] Unrelaxed Cell Vector: [23.858400034904484, 0.0, 23.858400034904484, 0.0, 0.0, 23.858400034904484] Unrelaxed Cell Energy: -4756.897877761085 Energy of Unrelaxed Cell With Vacancy: -4756.897877761085 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:24 -4749.460961* 0.3000 FIRE: 1 18:58:24 -4749.472081* 0.2815 FIRE: 2 18:58:24 -4749.491845* 0.2455 FIRE: 3 18:58:24 -4749.515888* 0.1941 FIRE: 4 18:58:24 -4749.539019* 0.1303 FIRE: 5 18:58:24 -4749.556564* 0.0588 FIRE: 6 18:58:24 -4749.565846* 0.0524 FIRE: 7 18:58:24 -4749.567556* 0.0726 FIRE: 8 18:58:24 -4749.567901* 0.0708 FIRE: 9 18:58:24 -4749.568564* 0.0671 FIRE: 10 18:58:24 -4749.569496* 0.0618 FIRE: 11 18:58:24 -4749.570625* 0.0549 FIRE: 12 18:58:24 -4749.571871* 0.0466 FIRE: 13 18:58:24 -4749.573145* 0.0372 FIRE: 14 18:58:24 -4749.574364* 0.0269 FIRE: 15 18:58:24 -4749.575563* 0.0160 FIRE: 16 18:58:25 -4749.576629* 0.0140 FIRE: 17 18:58:25 -4749.577462* 0.0120 FIRE: 18 18:58:25 -4749.578031* 0.0246 FIRE: 19 18:58:25 -4749.578418* 0.0343 FIRE: 20 18:58:25 -4749.578785* 0.0395 FIRE: 21 18:58:25 -4749.579283* 0.0392 FIRE: 22 18:58:25 -4749.579945* 0.0324 FIRE: 23 18:58:25 -4749.580618* 0.0194 FIRE: 24 18:58:25 -4749.580992* 0.0078 FIRE: 25 18:58:25 -4749.581021* 0.0076 FIRE: 26 18:58:25 -4749.581076* 0.0072 FIRE: 27 18:58:25 -4749.581152* 0.0066 FIRE: 28 18:58:25 -4749.581239* 0.0059 FIRE: 29 18:58:25 -4749.581330* 0.0050 FIRE: 30 18:58:25 -4749.581416* 0.0041 FIRE: 31 18:58:25 -4749.581490* 0.0031 FIRE: 32 18:58:25 -4749.581553* 0.0029 FIRE: 33 18:58:25 -4749.581599* 0.0032 FIRE: 34 18:58:25 -4749.581625* 0.0031 FIRE: 35 18:58:25 -4749.581634* 0.0030 FIRE: 36 18:58:25 -4749.581636* 0.0029 FIRE: 37 18:58:25 -4749.581640* 0.0028 FIRE: 38 18:58:26 -4749.581644* 0.0026 FIRE: 39 18:58:26 -4749.581650* 0.0024 FIRE: 40 18:58:26 -4749.581657* 0.0021 FIRE: 41 18:58:26 -4749.581664* 0.0018 FIRE: 42 18:58:26 -4749.581671* 0.0017 FIRE: 43 18:58:26 -4749.581678* 0.0016 FIRE: 44 18:58:26 -4749.581684* 0.0014 FIRE: 45 18:58:26 -4749.581689* 0.0011 FIRE: 46 18:58:26 -4749.581693* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.808673 Iterations: 430 Function evaluations: 765 Current VFE: 1.8086725987159298 Energy of Supercell: -4756.897877761085 Unrelaxed Cell Volume: 13580.756060766029 Current Relaxed Cell Volume: 13574.919532707898 Current Relaxation Volume: 5.83652805813108 Current Cell: [[2.38549808e+01 0.00000000e+00 0.00000000e+00] [9.38826665e-06 2.38549820e+01 0.00000000e+00] [1.04841494e-05 4.75351733e-06 2.38549823e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:56 -4749.583536* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.808673 Iterations: 122 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:01 -4749.583536* 0.0009 FIRE: 1 18:59:01 -4749.583537* 0.0009 FIRE: 2 18:59:01 -4749.583538* 0.0008 FIRE: 3 18:59:01 -4749.583540* 0.0007 FIRE: 4 18:59:01 -4749.583542* 0.0006 FIRE: 5 18:59:01 -4749.583544* 0.0005 FIRE: 6 18:59:01 -4749.583546* 0.0004 FIRE: 7 18:59:01 -4749.583548* 0.0004 FIRE: 8 18:59:01 -4749.583550* 0.0003 FIRE: 9 18:59:01 -4749.583553* 0.0003 FIRE: 10 18:59:01 -4749.583555* 0.0003 FIRE: 11 18:59:01 -4749.583557* 0.0002 FIRE: 12 18:59:01 -4749.583557* 0.0001 FIRE: 13 18:59:01 -4749.583557* 0.0003 FIRE: 14 18:59:01 -4749.583557* 0.0002 FIRE: 15 18:59:01 -4749.583557* 0.0002 FIRE: 16 18:59:01 -4749.583557* 0.0002 FIRE: 17 18:59:01 -4749.583557* 0.0001 FIRE: 18 18:59:01 -4749.583557* 0.0001 FIRE: 19 18:59:01 -4749.583558* 0.0001 FIRE: 20 18:59:01 -4749.583558* 0.0001 Optimization terminated successfully. Current function value: 1.808651 Iterations: 191 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.8086513394437134 Vacancy Formation Energy (unrelaxed): 1.9312480280614182 Unrelaxed Cell Volume: 13580.756060766029 Relaxed Cell Volume: 13574.919532707898 Relaxation Volume: 5.83652805813108 Relaxed Cell Vector: [23.8549807572466, 9.574838282050632e-06, 23.854977592151002, 1.0414334281140453e-05, 4.817791376153329e-06, 23.854980859238836] Unrelaxed Cell Vector: [23.858400034904484, 0.0, 23.858400034904484, 0.0, 0.0, 23.858400034904484] Relaxed Cell: [[2.38549808e+01 0.00000000e+00 0.00000000e+00] [9.57483828e-06 2.38549776e+01 0.00000000e+00] [1.04143343e-05 4.81779138e-06 2.38549809e+01]] Unrelaxed Cell: [[23.85840003 0. 0. ] [ 0. 23.85840003 0. ] [ 0. 0. 23.85840003]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9312480280425461, 1.9312480280359523, 1.9312480280614182] Formation Energy By Size: [1.8086599491875859, 1.8086743554463283, 1.8086513394437134] Relaxation Volume By Size: [5.835779515323793, 5.836520162234592, 5.83652805813108] [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: [1.93124803 1.93124803] Fitting Results: (array([1.93124803e+00, 8.64714257e-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: [1.80865995 1.80867436] Fitting Results: (array([ 1.80868947, -0.00188935]), 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: [5.83577952 5.83652016] Fitting Results: (array([ 5.83729723, -0.09713402]), 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: [1.93124803 1.93124803] Fitting Results: (array([ 1.93124803e+00, -7.55583358e-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: [1.80867436 1.80865134] Fitting Results: (array([1.80861972, 0.00682892]), 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: [5.83652016 5.83652806] Fitting Results: (array([ 5.83653890e+00, -2.34273852e-03]), 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: [1.93124803 1.93124803 1.93124803] Fitting Results: (array([ 1.93124803e+00, -1.27658329e-09]), array([2.45953317e-22]), 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: [1.80865995 1.80867436 1.80865134] Fitting Results: (array([1.80865880e+00, 3.27692468e-04]), array([2.63652984e-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: [5.83577952 5.83652016 5.83652806] Fitting Results: (array([ 5.83696371, -0.07302879]), array([3.11679999e-08]), 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: [1.93124803 1.93124803 1.93124803] Fitting Results: (array([ 1.93124803e+00, -4.40762138e-08, 1.48585282e-07]), 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: [1.80865995 1.80867436 1.80865134] Fitting Results: (array([ 1.80856337, 0.04464058, -0.15383877]), 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: [5.83577952 5.83652016 5.83652806] Fitting Results: (array([ 5.83592621, 0.4087727 , -1.67264554]), 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: [1.93124803 1.93124803 1.93124803] Fitting Results: (array([ 1.93124803e+00, -2.38664598e-08, 2.87216269e-07]), 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: [1.80865995 1.80867436 1.80865134] Fitting Results: (array([ 1.80857978, 0.02371627, -0.29737129]), 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: [5.83577952 5.83652016 5.83652806] Fitting Results: (array([ 5.83610465, 0.18126864, -3.23323418]), 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: [1.93124803 1.93124803 1.93124803] Fitting Results: (array([ 1.93124803e+00, -1.72279077e-08, 7.65826538e-07]), 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: [1.80865995 1.80867436 1.80865134] Fitting Results: (array([ 1.80859036, 0.016843 , -0.79290365]), 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: [5.83577952 5.83652016 5.83652806] Fitting Results: (array([ 5.83621961, 0.10653752, -8.6210177 ]), 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: [[1.9312480280290334, 1.931248028096399], [1.9312480280586615], [1.9312480281508264], [1.9312480281349758], [1.931248028124762]] Formation Energy Fits By Size: [[1.808689470209598, 1.8086197240555064], [1.8086587950827755], [1.808563372858161], [1.8085797840773583], [1.8085903572537827]] Relaxation Volume Fits By Size: [[5.837297234403295, 5.83653890414274], [5.8369637124017], [5.835926213468648], [5.836104648025964], [5.836219607190923]] [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" 1.931248028096399 "source-unit" "eV" "source-std-uncert-value" 2.1259272216481443e-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" [ "fcc" ] } "host-a" { "source-value" 3.976400005817414 "source-unit" "angstrom" } "host-b" { "source-value" 3.976400005817414 "source-unit" "angstrom" } "host-c" { "source-value" 3.976400005817414 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.505668840000035 "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" 3.976400005817414 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.976400005817414 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.976400005817414 "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" [ "Pt" ] } } { "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" 1.8086197240555064 "source-unit" "eV" "source-std-uncert-value" 6.0228017545334373e-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" [ "fcc" ] } "host-a" { "source-value" 3.976400005817414 "source-unit" "angstrom" } "host-b" { "source-value" 3.976400005817414 "source-unit" "angstrom" } "host-c" { "source-value" 3.976400005817414 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.505668840000035 "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" 3.976400005817414 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.976400005817414 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.976400005817414 "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" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.83653890414274 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00343045694816534 } "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" 3.976400005817414 "source-unit" "angstrom" } "host-b" { "source-value" 3.976400005817414 "source-unit" "angstrom" } "host-c" { "source-value" 3.976400005817414 "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" [ "Pt" ] } } ]