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: Ge diamond Tersoff_LAMMPS_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000 [5.5528369545936584] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.65851086 0. 0. ] [ 0. 16.65851086 0. ] [ 0. 0. 16.65851086]] Unrelaxed Cell Vector: [16.658510863780975, 0.0, 16.658510863780975, 0.0, 0.0, 16.658510863780975] Unrelaxed Cell Energy: -914.3297205165358 Energy of Unrelaxed Cell With Vacancy: -914.3297205165358 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:42 -905.870140* 0.1489 FIRE: 1 18:32:42 -905.871258* 0.1320 FIRE: 2 18:32:42 -905.872847* 0.1013 FIRE: 3 18:32:42 -905.874157* 0.0625 FIRE: 4 18:32:42 -905.874929* 0.0428 FIRE: 5 18:32:42 -905.875367* 0.0455 FIRE: 6 18:32:42 -905.875617* 0.0327 FIRE: 7 18:32:42 -905.875668* 0.0310 FIRE: 8 18:32:42 -905.875761* 0.0278 FIRE: 9 18:32:42 -905.875879* 0.0233 FIRE: 10 18:32:42 -905.876002* 0.0177 FIRE: 11 18:32:42 -905.876111* 0.0114 FIRE: 12 18:32:42 -905.876191* 0.0088 FIRE: 13 18:32:42 -905.876235* 0.0064 FIRE: 14 18:32:42 -905.876250* 0.0091 FIRE: 15 18:32:42 -905.876252* 0.0090 FIRE: 16 18:32:42 -905.876255* 0.0088 FIRE: 17 18:32:42 -905.876259* 0.0085 FIRE: 18 18:32:42 -905.876264* 0.0081 FIRE: 19 18:32:42 -905.876270* 0.0076 FIRE: 20 18:32:42 -905.876277* 0.0070 FIRE: 21 18:32:42 -905.876284* 0.0064 FIRE: 22 18:32:42 -905.876291* 0.0057 FIRE: 23 18:32:42 -905.876298* 0.0049 FIRE: 24 18:32:42 -905.876305* 0.0039 FIRE: 25 18:32:42 -905.876311* 0.0029 FIRE: 26 18:32:42 -905.876316* 0.0038 FIRE: 27 18:32:42 -905.876321* 0.0046 FIRE: 28 18:32:42 -905.876326* 0.0049 FIRE: 29 18:32:42 -905.876331* 0.0046 FIRE: 30 18:32:42 -905.876338* 0.0036 FIRE: 31 18:32:42 -905.876344* 0.0021 FIRE: 32 18:32:42 -905.876348* 0.0018 FIRE: 33 18:32:42 -905.876347* 0.0020 FIRE: 34 18:32:42 -905.876347* 0.0019 FIRE: 35 18:32:42 -905.876348* 0.0017 FIRE: 36 18:32:42 -905.876348* 0.0014 FIRE: 37 18:32:42 -905.876349* 0.0011 FIRE: 38 18:32:42 -905.876349* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.220298 Iterations: 351 Function evaluations: 639 Current VFE: 4.2202980027965395 Energy of Supercell: -914.3297205165358 Unrelaxed Cell Volume: 4622.8364525384195 Current Relaxed Cell Volume: 4623.906967653007 Current Relaxation Volume: -1.0705151145875789 Current Cell: [[ 1.66597965e+01 0.00000000e+00 0.00000000e+00] [-2.60170969e-07 1.66597967e+01 0.00000000e+00] [-2.49660216e-07 -3.40936447e-07 1.66597967e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:46 -905.876415* 0.0024 FIRE: 1 18:32:46 -905.876415* 0.0021 FIRE: 2 18:32:46 -905.876416* 0.0015 FIRE: 3 18:32:46 -905.876416* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.220296 Iterations: 143 Function evaluations: 323 Current VFE: 4.22029632094393 Energy of Supercell: -914.3297205165358 Unrelaxed Cell Volume: 4622.8364525384195 Current Relaxed Cell Volume: 4623.913625512481 Current Relaxation Volume: -1.0771729740617957 Current Cell: [[ 1.66598047e+01 0.00000000e+00 0.00000000e+00] [-2.65804768e-07 1.66598045e+01 0.00000000e+00] [-2.56450114e-07 -3.45114536e-07 1.66598047e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:49 -905.876416* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.220296 Iterations: 132 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:50 -905.876416* 0.0009 FIRE: 1 18:32:50 -905.876416* 0.0008 FIRE: 2 18:32:50 -905.876416* 0.0007 FIRE: 3 18:32:50 -905.876417* 0.0006 FIRE: 4 18:32:50 -905.876417* 0.0004 FIRE: 5 18:32:50 -905.876417* 0.0001 FIRE: 6 18:32:50 -905.876417* 0.0002 FIRE: 7 18:32:50 -905.876417* 0.0002 FIRE: 8 18:32:50 -905.876417* 0.0002 FIRE: 9 18:32:50 -905.876417* 0.0001 FIRE: 10 18:32:50 -905.876417* 0.0001 FIRE: 11 18:32:50 -905.876417* 0.0001 FIRE: 12 18:32:50 -905.876417* 0.0001 FIRE: 13 18:32:50 -905.876417* 0.0001 FIRE: 14 18:32:50 -905.876417* 0.0000 FIRE: 15 18:32:50 -905.876417* 0.0000 FIRE: 16 18:32:50 -905.876417* 0.0000 FIRE: 17 18:32:50 -905.876417* 0.0000 FIRE: 18 18:32:50 -905.876417* 0.0000 FIRE: 19 18:32:50 -905.876417* 0.0000 FIRE: 20 18:32:50 -905.876417* 0.0000 Optimization terminated successfully. Current function value: 4.220296 Iterations: 179 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.220295750349237 Vacancy Formation Energy (unrelaxed): 4.226572300829275 Unrelaxed Cell Volume: 4622.8364525384195 Relaxed Cell Volume: 4623.913625512481 Relaxation Volume: -1.0771729740617957 Relaxed Cell Vector: [16.659813023328297, -2.7210101593308047e-07, 16.659813105895612, -2.5349053820638304e-07, -3.483188697259811e-07, 16.659812893313095] Unrelaxed Cell Vector: [16.658510863780975, 0.0, 16.658510863780975, 0.0, 0.0, 16.658510863780975] Relaxed Cell: [[ 1.66598130e+01 0.00000000e+00 0.00000000e+00] [-2.72101016e-07 1.66598131e+01 0.00000000e+00] [-2.53490538e-07 -3.48318870e-07 1.66598129e+01]] Unrelaxed Cell: [[16.65851086 0. 0. ] [ 0. 16.65851086 0. ] [ 0. 0. 16.65851086]] Supercell Size: 4 Unrelaxed Cell: [[22.21134782 0. 0. ] [ 0. 22.21134782 0. ] [ 0. 0. 22.21134782]] Unrelaxed Cell Vector: [22.211347818374634, 0.0, 22.211347818374634, 0.0, 0.0, 22.211347818374634] Unrelaxed Cell Energy: -2167.3000782613267 Energy of Unrelaxed Cell With Vacancy: -2167.3000782613267 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:52 -2158.840498* 0.1489 FIRE: 1 18:32:52 -2158.841616* 0.1320 FIRE: 2 18:32:52 -2158.843204* 0.1013 FIRE: 3 18:32:52 -2158.844515* 0.0625 FIRE: 4 18:32:52 -2158.845287* 0.0428 FIRE: 5 18:32:52 -2158.845725* 0.0455 FIRE: 6 18:32:52 -2158.845974* 0.0327 FIRE: 7 18:32:52 -2158.846025* 0.0310 FIRE: 8 18:32:52 -2158.846118* 0.0278 FIRE: 9 18:32:52 -2158.846237* 0.0233 FIRE: 10 18:32:52 -2158.846360* 0.0177 FIRE: 11 18:32:52 -2158.846469* 0.0114 FIRE: 12 18:32:52 -2158.846549* 0.0088 FIRE: 13 18:32:52 -2158.846593* 0.0064 FIRE: 14 18:32:52 -2158.846607* 0.0091 FIRE: 15 18:32:52 -2158.846608* 0.0090 FIRE: 16 18:32:52 -2158.846611* 0.0088 FIRE: 17 18:32:52 -2158.846616* 0.0085 FIRE: 18 18:32:52 -2158.846621* 0.0081 FIRE: 19 18:32:52 -2158.846627* 0.0076 FIRE: 20 18:32:52 -2158.846634* 0.0070 FIRE: 21 18:32:52 -2158.846640* 0.0064 FIRE: 22 18:32:52 -2158.846648* 0.0057 FIRE: 23 18:32:52 -2158.846655* 0.0049 FIRE: 24 18:32:52 -2158.846662* 0.0039 FIRE: 25 18:32:52 -2158.846669* 0.0029 FIRE: 26 18:32:52 -2158.846675* 0.0038 FIRE: 27 18:32:52 -2158.846681* 0.0046 FIRE: 28 18:32:52 -2158.846687* 0.0049 FIRE: 29 18:32:52 -2158.846695* 0.0046 FIRE: 30 18:32:52 -2158.846704* 0.0037 FIRE: 31 18:32:52 -2158.846713* 0.0021 FIRE: 32 18:32:52 -2158.846720* 0.0015 FIRE: 33 18:32:52 -2158.846722* 0.0019 FIRE: 34 18:32:52 -2158.846722* 0.0018 FIRE: 35 18:32:52 -2158.846723* 0.0016 FIRE: 36 18:32:52 -2158.846723* 0.0013 FIRE: 37 18:32:52 -2158.846724* 0.0011 FIRE: 38 18:32:52 -2158.846724* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.220319 Iterations: 242 Function evaluations: 476 Current VFE: 4.220318724318531 Energy of Supercell: -2167.3000782613267 Unrelaxed Cell Volume: 10957.834554165149 Current Relaxed Cell Volume: 10958.898586318877 Current Relaxation Volume: -1.0640321537284763 Current Cell: [[ 2.22120667e+01 0.00000000e+00 0.00000000e+00] [-3.51706297e-07 2.22120668e+01 0.00000000e+00] [-2.14495872e-07 -6.64001872e-08 2.22120667e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:55 -2158.846752* 0.0015 FIRE: 1 18:32:55 -2158.846752* 0.0013 FIRE: 2 18:32:55 -2158.846753* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.220318 Iterations: 126 Function evaluations: 303 Current VFE: 4.220317780504956 Energy of Supercell: -2167.3000782613267 Unrelaxed Cell Volume: 10957.834554165149 Current Relaxed Cell Volume: 10958.900904664704 Current Relaxation Volume: -1.0663504995554831 Current Cell: [[ 2.22120684e+01 0.00000000e+00 0.00000000e+00] [-3.60431604e-07 2.22120682e+01 0.00000000e+00] [-2.20252929e-07 -6.59428350e-08 2.22120683e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:57 -2158.846753* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.220318 Iterations: 115 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:58 -2158.846753* 0.0010 FIRE: 1 18:32:58 -2158.846753* 0.0009 FIRE: 2 18:32:58 -2158.846753* 0.0007 FIRE: 3 18:32:58 -2158.846754* 0.0005 FIRE: 4 18:32:58 -2158.846754* 0.0003 FIRE: 5 18:32:58 -2158.846754* 0.0002 FIRE: 6 18:32:58 -2158.846755* 0.0002 FIRE: 7 18:32:58 -2158.846755* 0.0002 FIRE: 8 18:32:58 -2158.846755* 0.0002 FIRE: 9 18:32:58 -2158.846756* 0.0002 FIRE: 10 18:32:58 -2158.846756* 0.0001 FIRE: 11 18:32:58 -2158.846756* 0.0001 FIRE: 12 18:32:58 -2158.846756* 0.0001 FIRE: 13 18:32:58 -2158.846756* 0.0001 FIRE: 14 18:32:58 -2158.846756* 0.0001 FIRE: 15 18:32:58 -2158.846756* 0.0001 FIRE: 16 18:32:58 -2158.846756* 0.0001 FIRE: 17 18:32:58 -2158.846756* 0.0000 FIRE: 18 18:32:58 -2158.846756* 0.0000 FIRE: 19 18:32:58 -2158.846756* 0.0000 FIRE: 20 18:32:58 -2158.846756* 0.0000 Optimization terminated successfully. Current function value: 4.220315 Iterations: 179 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.220314598129789 Vacancy Formation Energy (unrelaxed): 4.226572300828593 Unrelaxed Cell Volume: 10957.834554165149 Relaxed Cell Volume: 10958.900904664704 Relaxation Volume: -1.0663504995554831 Relaxed Cell Vector: [22.212075170521175, -3.7029894400093095e-07, 22.212075240744973, -2.2591240346300737e-07, -6.580693595446688e-08, 22.212075117413868] Unrelaxed Cell Vector: [22.211347818374634, 0.0, 22.211347818374634, 0.0, 0.0, 22.211347818374634] Relaxed Cell: [[ 2.22120752e+01 0.00000000e+00 0.00000000e+00] [-3.70298944e-07 2.22120752e+01 0.00000000e+00] [-2.25912403e-07 -6.58069360e-08 2.22120751e+01]] Unrelaxed Cell: [[22.21134782 0. 0. ] [ 0. 22.21134782 0. ] [ 0. 0. 22.21134782]] Supercell Size: 5 Unrelaxed Cell: [[27.76418477 0. 0. ] [ 0. 27.76418477 0. ] [ 0. 0. 27.76418477]] Unrelaxed Cell Vector: [27.764184772968292, 0.0, 27.764184772968292, 0.0, 0.0, 27.764184772968292] Unrelaxed Cell Energy: -4233.007965354395 Energy of Unrelaxed Cell With Vacancy: -4233.007965354395 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:00 -4224.548385* 0.1489 FIRE: 1 18:33:00 -4224.549503* 0.1320 FIRE: 2 18:33:00 -4224.551091* 0.1013 FIRE: 3 18:33:00 -4224.552402* 0.0625 FIRE: 4 18:33:00 -4224.553174* 0.0428 FIRE: 5 18:33:00 -4224.553612* 0.0455 FIRE: 6 18:33:00 -4224.553862* 0.0327 FIRE: 7 18:33:00 -4224.553913* 0.0310 FIRE: 8 18:33:00 -4224.554006* 0.0278 FIRE: 9 18:33:00 -4224.554124* 0.0233 FIRE: 10 18:33:00 -4224.554247* 0.0177 FIRE: 11 18:33:00 -4224.554356* 0.0114 FIRE: 12 18:33:00 -4224.554436* 0.0088 FIRE: 13 18:33:00 -4224.554480* 0.0064 FIRE: 14 18:33:00 -4224.554494* 0.0091 FIRE: 15 18:33:00 -4224.554496* 0.0090 FIRE: 16 18:33:00 -4224.554499* 0.0088 FIRE: 17 18:33:00 -4224.554503* 0.0085 FIRE: 18 18:33:00 -4224.554508* 0.0081 FIRE: 19 18:33:00 -4224.554514* 0.0076 FIRE: 20 18:33:00 -4224.554521* 0.0070 FIRE: 21 18:33:00 -4224.554528* 0.0064 FIRE: 22 18:33:00 -4224.554535* 0.0057 FIRE: 23 18:33:00 -4224.554542* 0.0049 FIRE: 24 18:33:00 -4224.554549* 0.0039 FIRE: 25 18:33:00 -4224.554556* 0.0029 FIRE: 26 18:33:00 -4224.554562* 0.0038 FIRE: 27 18:33:00 -4224.554568* 0.0046 FIRE: 28 18:33:00 -4224.554574* 0.0049 FIRE: 29 18:33:00 -4224.554582* 0.0046 FIRE: 30 18:33:00 -4224.554591* 0.0037 FIRE: 31 18:33:00 -4224.554600* 0.0021 FIRE: 32 18:33:00 -4224.554607* 0.0015 FIRE: 33 18:33:00 -4224.554610* 0.0018 FIRE: 34 18:33:00 -4224.554611* 0.0028 FIRE: 35 18:33:00 -4224.554612* 0.0027 FIRE: 36 18:33:00 -4224.554612* 0.0024 FIRE: 37 18:33:00 -4224.554613* 0.0020 FIRE: 38 18:33:00 -4224.554614* 0.0015 FIRE: 39 18:33:00 -4224.554615* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.220328 Iterations: 276 Function evaluations: 514 Current VFE: 4.220327739529239 Energy of Supercell: -4233.007965354395 Unrelaxed Cell Volume: 21402.020613603785 Current Relaxed Cell Volume: 21403.0926537399 Current Relaxation Volume: -1.072040136114083 Current Cell: [[ 2.77646483e+01 0.00000000e+00 0.00000000e+00] [ 2.05583657e-08 2.77646482e+01 0.00000000e+00] [ 3.45149678e-07 -1.75013535e-07 2.77646485e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:04 -4224.554630* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.220328 Iterations: 118 Function evaluations: 285 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:06 -4224.554630* 0.0009 FIRE: 1 18:33:06 -4224.554630* 0.0008 FIRE: 2 18:33:06 -4224.554631* 0.0005 FIRE: 3 18:33:06 -4224.554632* 0.0003 FIRE: 4 18:33:06 -4224.554632* 0.0004 FIRE: 5 18:33:06 -4224.554633* 0.0005 FIRE: 6 18:33:06 -4224.554633* 0.0005 FIRE: 7 18:33:06 -4224.554634* 0.0004 FIRE: 8 18:33:06 -4224.554634* 0.0003 FIRE: 9 18:33:06 -4224.554635* 0.0004 FIRE: 10 18:33:06 -4224.554635* 0.0004 FIRE: 11 18:33:06 -4224.554635* 0.0004 FIRE: 12 18:33:06 -4224.554635* 0.0004 FIRE: 13 18:33:06 -4224.554635* 0.0004 FIRE: 14 18:33:06 -4224.554635* 0.0004 FIRE: 15 18:33:06 -4224.554635* 0.0004 FIRE: 16 18:33:06 -4224.554635* 0.0004 FIRE: 17 18:33:06 -4224.554635* 0.0003 FIRE: 18 18:33:06 -4224.554635* 0.0002 FIRE: 19 18:33:06 -4224.554635* 0.0001 FIRE: 20 18:33:06 -4224.554635* 0.0001 Optimization terminated successfully. Current function value: 4.220322 Iterations: 184 Function evaluations: 441 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.220321938551933 Vacancy Formation Energy (unrelaxed): 4.226572300829503 Unrelaxed Cell Volume: 21402.020613603785 Relaxed Cell Volume: 21403.0926537399 Relaxation Volume: -1.072040136114083 Relaxed Cell Vector: [27.764649324891344, 2.0961955481339404e-08, 27.764649199029755, 3.511748250931992e-07, -1.743627022360199e-07, 27.764649303239764] Unrelaxed Cell Vector: [27.764184772968292, 0.0, 27.764184772968292, 0.0, 0.0, 27.764184772968292] Relaxed Cell: [[ 2.77646493e+01 0.00000000e+00 0.00000000e+00] [ 2.09619555e-08 2.77646492e+01 0.00000000e+00] [ 3.51174825e-07 -1.74362702e-07 2.77646493e+01]] Unrelaxed Cell: [[27.76418477 0. 0. ] [ 0. 27.76418477 0. ] [ 0. 0. 27.76418477]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.226572300829275, 4.226572300828593, 4.226572300829503] Formation Energy By Size: [4.220295750349237, 4.220314598129789, 4.220321938551933] Relaxation Volume By Size: [-1.0771729740617957, -1.0663504995554831, -1.072040136114083] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.2265723 4.2265723] Fitting Results: (array([4.2265723e+00, 3.1853412e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.22029575 4.2203146 ] Fitting Results: (array([ 4.22032835e+00, -8.80242292e-04]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-1.07717297 -1.0663505 ] Fitting Results: (array([-1.05845302, -0.50543881]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.2265723 4.2265723] Fitting Results: (array([ 4.22657230e+00, -1.19265274e-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: [4.2203146 4.22032194] Fitting Results: (array([ 4.22032964e+00, -9.62678314e-04]), 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: [-1.0663505 -1.07204014] Fitting Results: (array([-1.07800959, 0.74618184]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.2265723 4.2265723 4.2265723] Fitting Results: (array([4.22657230e+00, 7.97101553e-13]), array([4.47860757e-25]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.22029575 4.2203146 4.22032194] Fitting Results: (array([ 4.22032890e+00, -8.97189941e-04]), array([1.3321886e-13]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-1.07717297 -1.0663505 -1.07204014] Fitting Results: (array([-1.06683731, -0.24812378]), array([3.07098079e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [4.2265723 4.2265723 4.2265723] Fitting Results: (array([ 4.22657230e+00, -6.17902112e-10, 1.64856770e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [4.22029575 4.2203146 4.22032194] Fitting Results: (array([ 4.22033038e+00, -1.23462556e-03, 8.99120983e-04]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-1.07717297 -1.0663505 -1.07204014] Fitting Results: (array([ -1.08919918, 4.87513886, -13.6512942 ]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [4.2265723 4.2265723 4.2265723] Fitting Results: (array([ 4.22657230e+00, -3.34480776e-10, 2.49926124e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [4.22029575 4.2203146 4.22032194] Fitting Results: (array([ 4.22033014e+00, -1.08004889e-03, 1.36308521e-03]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-1.07717297 -1.0663505 -1.07204014] Fitting Results: (array([ -1.08564323, 2.52821149, -20.69563227]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [4.2265723 4.2265723 4.2265723] Fitting Results: (array([ 4.22657230e+00, -2.42255336e-10, 5.20539125e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [4.22029575 4.2203146 4.22032194] Fitting Results: (array([ 4.22032999e+00, -1.02974959e-03, 2.83899566e-03]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-1.07717297 -1.0663505 -1.07204014] Fitting Results: (array([ -1.08339763, 1.76452052, -43.1042827 ]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[4.226572300828093, 4.226572300830454], [4.22657230082911], [4.226572300831808], [4.2265723008313785], [4.226572300831108]] Formation Energy Fits By Size: [[4.2203283519155965, 4.220329639978442], [4.220328904133457], [4.220330376962858], [4.220330142755776], [4.220329994852903]] Relaxation Volume Fits By Size: [[-1.058453018158984, -1.0780095908640888], [-1.0668373052332036], [-1.089199176277835], [-1.0856432257165507], [-1.0833976262012093]] [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" 4.226572300830454 "source-unit" "eV" "source-std-uncert-value" 5.800977305625724e-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" [ "diamond" ] } "host-a" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-b" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-c" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.233007965354347 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } { "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" 4.220329639978442 "source-unit" "eV" "source-std-uncert-value" 5.847604956680321e-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" [ "diamond" ] } "host-a" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-b" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-c" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.233007965354347 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -1.0780095908640888 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011396843627213112 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-b" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-c" { "source-value" 5.5528369545936584 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } } ]