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: W bcc EAM_Dynamo_Ackland_W__MO_141627196590_004 [3.16520000994] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.82600005 0. 0. ] [ 0. 15.82600005 0. ] [ 0. 0. 15.82600005]] Unrelaxed Cell Vector: [15.8260000497, 0.0, 15.8260000497, 0.0, 0.0, 15.8260000497] Unrelaxed Cell Energy: -2227.49995267 Energy of Unrelaxed Cell With Vacancy: -2227.49995267 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:20 -2214.814570 0.4073 FIRE: 1 19:22:20 -2214.836373 0.3526 FIRE: 2 19:22:20 -2214.869268 0.2544 FIRE: 3 19:22:20 -2214.898202 0.1313 FIRE: 4 19:22:20 -2214.912080 0.0775 FIRE: 5 19:22:20 -2214.909395 0.1089 FIRE: 6 19:22:20 -2214.909868 0.1044 FIRE: 7 19:22:20 -2214.910733 0.0957 FIRE: 8 19:22:20 -2214.911848 0.0831 FIRE: 9 19:22:20 -2214.913035 0.0676 FIRE: 10 19:22:20 -2214.914116 0.0517 FIRE: 11 19:22:20 -2214.914951 0.0357 FIRE: 12 19:22:20 -2214.915465 0.0187 FIRE: 13 19:22:20 -2214.915670 0.0188 FIRE: 14 19:22:20 -2214.915680 0.0184 FIRE: 15 19:22:20 -2214.915698 0.0177 FIRE: 16 19:22:20 -2214.915723 0.0166 FIRE: 17 19:22:20 -2214.915754 0.0153 FIRE: 18 19:22:20 -2214.915788 0.0136 FIRE: 19 19:22:20 -2214.915823 0.0117 FIRE: 20 19:22:20 -2214.915856 0.0097 FIRE: 21 19:22:20 -2214.915888 0.0075 FIRE: 22 19:22:20 -2214.915916 0.0051 FIRE: 23 19:22:20 -2214.915934 0.0058 FIRE: 24 19:22:20 -2214.915941 0.0068 FIRE: 25 19:22:20 -2214.915942 0.0068 FIRE: 26 19:22:20 -2214.915942 0.0067 FIRE: 27 19:22:20 -2214.915943 0.0065 FIRE: 28 19:22:20 -2214.915944 0.0063 FIRE: 29 19:22:20 -2214.915945 0.0061 FIRE: 30 19:22:20 -2214.915947 0.0058 FIRE: 31 19:22:20 -2214.915948 0.0054 FIRE: 32 19:22:20 -2214.915950 0.0050 FIRE: 33 19:22:20 -2214.915952 0.0045 FIRE: 34 19:22:20 -2214.915953 0.0039 FIRE: 35 19:22:20 -2214.915955 0.0031 FIRE: 36 19:22:20 -2214.915957 0.0023 FIRE: 37 19:22:20 -2214.915958 0.0014 FIRE: 38 19:22:20 -2214.915959 0.0014 FIRE: 39 19:22:20 -2214.915960 0.0017 FIRE: 40 19:22:20 -2214.915960 0.0018 FIRE: 41 19:22:20 -2214.915960 0.0016 FIRE: 42 19:22:20 -2214.915960 0.0015 FIRE: 43 19:22:20 -2214.915960 0.0015 FIRE: 44 19:22:20 -2214.915960 0.0014 FIRE: 45 19:22:20 -2214.915961 0.0013 FIRE: 46 19:22:20 -2214.915961 0.0011 FIRE: 47 19:22:20 -2214.915961 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672888 Iterations: 326 Function evaluations: 614 Current VFE: 3.67288832204 Energy of Supercell: -2227.49995267 Unrelaxed Cell Volume: 3963.81601732 Current Relaxed Cell Volume: 3961.69804931 Current Relaxation Volume: 2.11796800723 Current Cell: [[1.58231807e+01 0.00000000e+00 0.00000000e+00] [2.65963200e-05 1.58231805e+01 0.00000000e+00] [2.38731654e-05 7.65181491e-05 1.58231812e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:22 -2214.917065 0.0045 FIRE: 1 19:22:22 -2214.917066 0.0037 FIRE: 2 19:22:22 -2214.917069 0.0023 FIRE: 3 19:22:22 -2214.917070 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672883 Iterations: 163 Function evaluations: 361 Current VFE: 3.67288255991 Energy of Supercell: -2227.49995267 Unrelaxed Cell Volume: 3963.81601732 Current Relaxed Cell Volume: 3961.68911723 Current Relaxation Volume: 2.12690008603 Current Cell: [[1.58231687e+01 0.00000000e+00 0.00000000e+00] [3.25527136e-05 1.58231686e+01 0.00000000e+00] [3.05781319e-05 5.43103477e-06 1.58231695e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:24 -2214.917070 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672883 Iterations: 195 Function evaluations: 395 Step Time Energy fmax FIRE: 0 19:22:26 -2214.917070 0.0009 FIRE: 1 19:22:26 -2214.917071 0.0008 FIRE: 2 19:22:26 -2214.917071 0.0006 FIRE: 3 19:22:26 -2214.917071 0.0005 FIRE: 4 19:22:26 -2214.917071 0.0004 FIRE: 5 19:22:26 -2214.917071 0.0003 FIRE: 6 19:22:26 -2214.917071 0.0002 FIRE: 7 19:22:26 -2214.917071 0.0002 FIRE: 8 19:22:26 -2214.917071 0.0002 FIRE: 9 19:22:26 -2214.917071 0.0001 FIRE: 10 19:22:26 -2214.917071 0.0001 FIRE: 11 19:22:26 -2214.917071 0.0001 FIRE: 12 19:22:26 -2214.917071 0.0001 FIRE: 13 19:22:26 -2214.917071 0.0001 FIRE: 14 19:22:26 -2214.917071 0.0001 FIRE: 15 19:22:26 -2214.917071 0.0001 FIRE: 16 19:22:26 -2214.917071 0.0001 FIRE: 17 19:22:26 -2214.917071 0.0001 FIRE: 18 19:22:26 -2214.917071 0.0001 FIRE: 19 19:22:26 -2214.917071 0.0001 Optimization terminated successfully. Current function value: 3.672882 Iterations: 250 Function evaluations: 516 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.6728815637 Vacancy Formation Energy (unrelaxed): 3.77538257629 Unrelaxed Cell Volume: 3963.81601732 Relaxed Cell Volume: 3961.68911723 Relaxation Volume: 2.12690008603 Relaxed Cell Vector: [15.823165569427964, 1.2327855294430726e-06, 15.823165273904461, 4.0953003328560707e-07, 1.0657147589702624e-05, 15.823165364592018] Unrelaxed Cell Vector: [15.8260000497, 0.0, 15.8260000497, 0.0, 0.0, 15.8260000497] Relaxed Cell: [[1.58231656e+01 0.00000000e+00 0.00000000e+00] [1.23278553e-06 1.58231653e+01 0.00000000e+00] [4.09530033e-07 1.06571476e-05 1.58231654e+01]] Unrelaxed Cell: [[15.82600005 0. 0. ] [ 0. 15.82600005 0. ] [ 0. 0. 15.82600005]] Supercell Size: 6 Unrelaxed Cell: [[18.99120006 0. 0. ] [ 0. 18.99120006 0. ] [ 0. 0. 18.99120006]] Unrelaxed Cell Vector: [18.99120005964, 0.0, 18.99120005964, 0.0, 0.0, 18.99120005964] Unrelaxed Cell Energy: -3849.11991821 Energy of Unrelaxed Cell With Vacancy: -3849.11991821 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:31 -3836.434536 0.4073 FIRE: 1 19:22:31 -3836.456338 0.3526 FIRE: 2 19:22:31 -3836.489235 0.2544 FIRE: 3 19:22:31 -3836.518174 0.1313 FIRE: 4 19:22:31 -3836.532096 0.0775 FIRE: 5 19:22:31 -3836.529544 0.1090 FIRE: 6 19:22:31 -3836.530022 0.1044 FIRE: 7 19:22:31 -3836.530898 0.0956 FIRE: 8 19:22:31 -3836.532026 0.0830 FIRE: 9 19:22:31 -3836.533226 0.0674 FIRE: 10 19:22:31 -3836.534322 0.0513 FIRE: 11 19:22:31 -3836.535172 0.0353 FIRE: 12 19:22:31 -3836.535705 0.0185 FIRE: 13 19:22:31 -3836.535937 0.0196 FIRE: 14 19:22:31 -3836.535872 0.0206 FIRE: 15 19:22:31 -3836.535888 0.0201 FIRE: 16 19:22:31 -3836.535919 0.0193 FIRE: 17 19:22:31 -3836.535961 0.0180 FIRE: 18 19:22:31 -3836.536012 0.0163 FIRE: 19 19:22:31 -3836.536068 0.0142 FIRE: 20 19:22:31 -3836.536123 0.0124 FIRE: 21 19:22:31 -3836.536174 0.0107 FIRE: 22 19:22:31 -3836.536221 0.0085 FIRE: 23 19:22:31 -3836.536257 0.0059 FIRE: 24 19:22:31 -3836.536275 0.0031 FIRE: 25 19:22:31 -3836.536273 0.0047 FIRE: 26 19:22:31 -3836.536273 0.0047 FIRE: 27 19:22:31 -3836.536274 0.0045 FIRE: 28 19:22:31 -3836.536276 0.0044 FIRE: 29 19:22:31 -3836.536278 0.0042 FIRE: 30 19:22:31 -3836.536280 0.0039 FIRE: 31 19:22:31 -3836.536282 0.0036 FIRE: 32 19:22:31 -3836.536284 0.0033 FIRE: 33 19:22:31 -3836.536287 0.0029 FIRE: 34 19:22:31 -3836.536290 0.0024 FIRE: 35 19:22:31 -3836.536292 0.0018 FIRE: 36 19:22:31 -3836.536294 0.0012 FIRE: 37 19:22:31 -3836.536295 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672987 Iterations: 341 Function evaluations: 617 Current VFE: 3.67298661602 Energy of Supercell: -3849.11991821 Unrelaxed Cell Volume: 6849.47407793 Current Relaxed Cell Volume: 6847.36192082 Current Relaxation Volume: 2.1121571069 Current Cell: [[ 1.89892474e+01 0.00000000e+00 0.00000000e+00] [-5.64381313e-08 1.89892483e+01 0.00000000e+00] [ 2.82102749e-07 -8.37045072e-07 1.89892476e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:42 -3836.536932 0.0029 FIRE: 1 19:22:42 -3836.536933 0.0025 FIRE: 2 19:22:42 -3836.536935 0.0017 FIRE: 3 19:22:42 -3836.536937 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672981 Iterations: 136 Function evaluations: 312 Current VFE: 3.67298098771 Energy of Supercell: -3849.11991821 Unrelaxed Cell Volume: 6849.47407793 Current Relaxed Cell Volume: 6847.3563612 Current Relaxation Volume: 2.11771672856 Current Cell: [[ 1.89892430e+01 0.00000000e+00 0.00000000e+00] [-5.77428498e-08 1.89892421e+01 0.00000000e+00] [ 2.86869487e-07 -8.24593793e-07 1.89892428e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:22:47 -3836.536937 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.672981 Iterations: 105 Function evaluations: 266 Step Time Energy fmax FIRE: 0 19:22:52 -3836.536937 0.0009 FIRE: 1 19:22:52 -3836.536938 0.0008 FIRE: 2 19:22:52 -3836.536939 0.0006 FIRE: 3 19:22:52 -3836.536939 0.0005 FIRE: 4 19:22:52 -3836.536940 0.0004 FIRE: 5 19:22:52 -3836.536941 0.0002 FIRE: 6 19:22:52 -3836.536941 0.0001 FIRE: 7 19:22:52 -3836.536941 0.0003 FIRE: 8 19:22:52 -3836.536941 0.0003 FIRE: 9 19:22:52 -3836.536941 0.0003 FIRE: 10 19:22:52 -3836.536941 0.0003 FIRE: 11 19:22:52 -3836.536941 0.0002 FIRE: 12 19:22:52 -3836.536941 0.0002 FIRE: 13 19:22:52 -3836.536941 0.0001 FIRE: 14 19:22:52 -3836.536941 0.0001 FIRE: 15 19:22:52 -3836.536941 0.0001 FIRE: 16 19:22:52 -3836.536941 0.0001 FIRE: 17 19:22:52 -3836.536941 0.0000 FIRE: 18 19:22:52 -3836.536941 0.0001 FIRE: 19 19:22:52 -3836.536941 0.0001 Optimization terminated successfully. Current function value: 3.672977 Iterations: 173 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.67297705666 Vacancy Formation Energy (unrelaxed): 3.77538257623 Unrelaxed Cell Volume: 6849.47407793 Relaxed Cell Volume: 6847.3563612 Relaxation Volume: 2.11771672856 Relaxed Cell Vector: [18.98923883306484, -5.798520016621346e-08, 18.98923990127021, 2.955537529916015e-07, -8.113761739324671e-07, 18.98923906631343] Unrelaxed Cell Vector: [18.99120005964, 0.0, 18.99120005964, 0.0, 0.0, 18.99120005964] Relaxed Cell: [[ 1.89892388e+01 0.00000000e+00 0.00000000e+00] [-5.79852002e-08 1.89892399e+01 0.00000000e+00] [ 2.95553753e-07 -8.11376174e-07 1.89892391e+01]] Unrelaxed Cell: [[18.99120006 0. 0. ] [ 0. 18.99120006 0. ] [ 0. 0. 18.99120006]] Supercell Size: 7 Unrelaxed Cell: [[22.15640007 0. 0. ] [ 0. 22.15640007 0. ] [ 0. 0. 22.15640007]] Unrelaxed Cell Vector: [22.15640006958, 0.0, 22.15640006958, 0.0, 0.0, 22.15640006958] Unrelaxed Cell Energy: -6112.25987011 Energy of Unrelaxed Cell With Vacancy: -6112.25987011 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:23:00 -6099.574488 0.4073 FIRE: 1 19:23:00 -6099.596290 0.3526 FIRE: 2 19:23:00 -6099.629187 0.2544 FIRE: 3 19:23:00 -6099.658126 0.1313 FIRE: 4 19:23:00 -6099.672050 0.0775 FIRE: 5 19:23:00 -6099.669513 0.1090 FIRE: 6 19:23:01 -6099.669993 0.1045 FIRE: 7 19:23:01 -6099.670873 0.0956 FIRE: 8 19:23:01 -6099.672006 0.0830 FIRE: 9 19:23:01 -6099.673214 0.0674 FIRE: 10 19:23:01 -6099.674317 0.0512 FIRE: 11 19:23:01 -6099.675177 0.0353 FIRE: 12 19:23:01 -6099.675719 0.0186 FIRE: 13 19:23:01 -6099.675965 0.0197 FIRE: 14 19:23:01 -6099.675917 0.0204 FIRE: 15 19:23:01 -6099.675934 0.0200 FIRE: 16 19:23:01 -6099.675965 0.0191 FIRE: 17 19:23:01 -6099.676009 0.0178 FIRE: 18 19:23:01 -6099.676062 0.0161 FIRE: 19 19:23:01 -6099.676119 0.0141 FIRE: 20 19:23:01 -6099.676176 0.0125 FIRE: 21 19:23:01 -6099.676230 0.0108 FIRE: 22 19:23:01 -6099.676279 0.0086 FIRE: 23 19:23:01 -6099.676318 0.0060 FIRE: 24 19:23:01 -6099.676341 0.0031 FIRE: 25 19:23:01 -6099.676344 0.0049 FIRE: 26 19:23:01 -6099.676344 0.0049 FIRE: 27 19:23:01 -6099.676346 0.0047 FIRE: 28 19:23:01 -6099.676347 0.0046 FIRE: 29 19:23:01 -6099.676350 0.0044 FIRE: 30 19:23:01 -6099.676352 0.0042 FIRE: 31 19:23:01 -6099.676355 0.0039 FIRE: 32 19:23:01 -6099.676358 0.0035 FIRE: 33 19:23:01 -6099.676362 0.0031 FIRE: 34 19:23:01 -6099.676365 0.0027 FIRE: 35 19:23:01 -6099.676369 0.0021 FIRE: 36 19:23:01 -6099.676373 0.0015 FIRE: 37 19:23:01 -6099.676376 0.0012 FIRE: 38 19:23:01 -6099.676379 0.0014 FIRE: 39 19:23:01 -6099.676381 0.0020 FIRE: 40 19:23:01 -6099.676384 0.0024 FIRE: 41 19:23:01 -6099.676387 0.0024 FIRE: 42 19:23:01 -6099.676391 0.0021 FIRE: 43 19:23:01 -6099.676395 0.0014 FIRE: 44 19:23:01 -6099.676398 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.673070 Iterations: 400 Function evaluations: 707 Current VFE: 3.6730699463 Energy of Supercell: -6112.25987011 Unrelaxed Cell Volume: 10876.7111515 Current Relaxed Cell Volume: 10874.5974523 Current Relaxation Volume: 2.11369926618 Current Cell: [[2.21549651e+01 0.00000000e+00 0.00000000e+00] [5.73495247e-07 2.21549653e+01 0.00000000e+00] [5.69654712e-07 1.69763233e-07 2.21549638e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:23:16 -6099.676800 0.0018 FIRE: 1 19:23:16 -6099.676801 0.0015 FIRE: 2 19:23:16 -6099.676802 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.673069 Iterations: 130 Function evaluations: 300 Current VFE: 3.67306851489 Energy of Supercell: -6112.25987011 Unrelaxed Cell Volume: 10876.7111515 Current Relaxed Cell Volume: 10874.5955802 Current Relaxation Volume: 2.11557136872 Current Cell: [[2.21549636e+01 0.00000000e+00 0.00000000e+00] [5.74410015e-07 2.21549635e+01 0.00000000e+00] [5.73713793e-07 1.73000527e-07 2.21549633e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:23:23 -6099.676802 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.673069 Iterations: 100 Function evaluations: 263 Step Time Energy fmax FIRE: 0 19:23:29 -6099.676802 0.0008 FIRE: 1 19:23:29 -6099.676802 0.0007 FIRE: 2 19:23:29 -6099.676802 0.0005 FIRE: 3 19:23:29 -6099.676803 0.0003 FIRE: 4 19:23:29 -6099.676803 0.0003 FIRE: 5 19:23:29 -6099.676803 0.0002 FIRE: 6 19:23:29 -6099.676803 0.0003 FIRE: 7 19:23:29 -6099.676803 0.0002 FIRE: 8 19:23:29 -6099.676803 0.0002 FIRE: 9 19:23:29 -6099.676803 0.0002 FIRE: 10 19:23:29 -6099.676803 0.0002 FIRE: 11 19:23:29 -6099.676803 0.0002 FIRE: 12 19:23:29 -6099.676803 0.0001 FIRE: 13 19:23:29 -6099.676803 0.0001 FIRE: 14 19:23:29 -6099.676803 0.0001 FIRE: 15 19:23:29 -6099.676803 0.0001 FIRE: 16 19:23:29 -6099.676803 0.0001 FIRE: 17 19:23:29 -6099.676803 0.0000 FIRE: 18 19:23:29 -6099.676803 0.0000 FIRE: 19 19:23:29 -6099.676803 0.0000 Optimization terminated successfully. Current function value: 3.673067 Iterations: 175 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.67306708417 Vacancy Formation Energy (unrelaxed): 3.77538257628 Unrelaxed Cell Volume: 10876.7111515 Relaxed Cell Volume: 10874.5955802 Relaxation Volume: 2.11557136872 Relaxed Cell Vector: [22.154961078584037, 5.776414469493011e-07, 22.15496141693547, 5.872666235167072e-07, 1.7877140306025746e-07, 22.154961956649693] Unrelaxed Cell Vector: [22.15640006958, 0.0, 22.15640006958, 0.0, 0.0, 22.15640006958] Relaxed Cell: [[2.21549611e+01 0.00000000e+00 0.00000000e+00] [5.77641447e-07 2.21549614e+01 0.00000000e+00] [5.87266624e-07 1.78771403e-07 2.21549620e+01]] Unrelaxed Cell: [[22.15640007 0. 0. ] [ 0. 22.15640007 0. ] [ 0. 0. 22.15640007]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.7753825762897577, 3.775382576227912, 3.7753825762829365] Formation Energy By Size: [3.6728815637006846, 3.6729770566562365, 3.673067084167087] Relaxation Volume By Size: [2.1269000860270353, 2.117716728556843, 2.1155713687239768] [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: [3.77538258 3.77538258] Fitting Results: (array([3.77538258e+00, 1.83497085e-08]), 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: [3.67288156 3.67297706] Fitting Results: (array([ 3.67310823, -0.02833307]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.12690009 2.11771673] Fitting Results: (array([2.10510223, 2.72473244]), 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: [3.77538258 3.77538258] Fitting Results: (array([ 3.77538258e+00, -3.20998407e-08]), 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: [3.67297706 3.67306708] Fitting Results: (array([ 3.6732202 , -0.05251936]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.11771673 2.11557137] Fitting Results: (array([2.11192257, 1.25153873]), 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: [3.77538258 3.77538258 3.77538258] Fitting Results: (array([3.77538258e+00, 3.70614090e-09]), array([2.11586782e-21]), 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: [3.67288156 3.67297706 3.67306708] Fitting Results: (array([ 3.67315843, -0.03535348]), array([4.86311953e-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: [2.12690009 2.11771673 2.11557137] Fitting Results: (array([2.10815977, 2.29711735]), array([1.8042489e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.77538258 3.77538258 3.77538258] Fitting Results: (array([ 3.77538258e+00, -3.02673623e-07, 1.30610118e-06]), 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: [3.67288156 3.67297706 3.67306708] Fitting Results: (array([ 3.67333759, -0.18223707, 0.62616679]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.12690009 2.11771673 2.11557137] Fitting Results: (array([ 2.11907293, -6.64960655, 38.14000809]), 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: [3.77538258 3.77538258 3.77538258] Fitting Results: (array([ 3.77538258e+00, -1.55528112e-07, 3.06183605e-06]), 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: [3.67288156 3.67297706 3.67306708] Fitting Results: (array([ 3.67330538, -0.11169305, 1.46789549]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.12690009 2.11771673 2.11557137] Fitting Results: (array([ 2.11711089, -2.3527488 , 89.40995774]), 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: [3.77538258 3.77538258 3.77538258] Fitting Results: (array([ 3.77538258e+00, -1.06962648e-07, 9.92209851e-06]), 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: [3.67288156 3.67297706 3.67306708] Fitting Results: (array([ 3.67328441, -0.08840995, 4.75682025]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.12690009 2.11771673 2.11557137] Fitting Results: (array([ 2.11583331, -0.93456834, 289.73935759]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([3.7753825761429605, 3.7753825763765225]) list([3.7753825762476656]) list([3.7753825766213835]) list([3.7753825765541946]) list([3.775382576510445])] Formation Energy Fits By Size: [list([3.6731082282984793, 3.673220201823336]) list([3.6731584257577787]) list([3.673337593421979]) list([3.6733053815393126]) list([3.6732844068261232])] Relaxation Volume Fits By Size: [list([2.1051022265373485, 2.1119225677483935]) list([2.1081597689410576]) list([2.1190729254696503]) list([2.1171108899696147]) list([2.1158333138556444])] [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" 3.7753825763765225 "source-unit" "eV" "source-std-uncert-value" 1.4307224983335578e-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" [ "bcc" ] } "host-a" { "source-value" 3.16520000994 "source-unit" "angstrom" } "host-b" { "source-value" 3.16520000994 "source-unit" "angstrom" } "host-c" { "source-value" 3.16520000994 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.909999810666108 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.16520000994 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16520000994 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16520000994 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "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" 3.673220201823336 "source-unit" "eV" "source-std-uncert-value" 0.00011740031685994907 } "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" [ "bcc" ] } "host-a" { "source-value" 3.16520000994 "source-unit" "angstrom" } "host-b" { "source-value" 3.16520000994 "source-unit" "angstrom" } "host-c" { "source-value" 3.16520000994 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.909999810666108 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.16520000994 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16520000994 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16520000994 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.1119225677483935 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00772441273985753 } "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" [ "bcc" ] } "host-a" { "source-value" 3.16520000994 "source-unit" "angstrom" } "host-b" { "source-value" 3.16520000994 "source-unit" "angstrom" } "host-c" { "source-value" 3.16520000994 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } ]