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: Mo bcc EAM_Dynamo_Zhou_Johnson_Mo__MO_271256517527_004 [3.15015333891] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.75076669 0. 0. ] [ 0. 15.75076669 0. ] [ 0. 0. 15.75076669]] Unrelaxed Cell Vector: [15.75076669455, 0.0, 15.75076669455, 0.0, 0.0, 15.75076669455] Unrelaxed Cell Energy: -1702.50095668 Energy of Unrelaxed Cell With Vacancy: -1702.50095668 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:31:10 -1692.526317 0.5328 FIRE: 1 14:31:10 -1692.562993 0.4851 FIRE: 2 14:31:10 -1692.622233 0.3939 FIRE: 3 14:31:10 -1692.681961 0.2657 FIRE: 4 14:31:10 -1692.721693 0.1147 FIRE: 5 14:31:10 -1692.731284 0.0841 FIRE: 6 14:31:10 -1692.731764 0.0810 FIRE: 7 14:31:10 -1692.732641 0.0748 FIRE: 8 14:31:10 -1692.733761 0.0658 FIRE: 9 14:31:10 -1692.734934 0.0543 FIRE: 10 14:31:10 -1692.735966 0.0408 FIRE: 11 14:31:10 -1692.736703 0.0257 FIRE: 12 14:31:10 -1692.737066 0.0125 FIRE: 13 14:31:10 -1692.737076 0.0187 FIRE: 14 14:31:10 -1692.737086 0.0184 FIRE: 15 14:31:10 -1692.737105 0.0178 FIRE: 16 14:31:10 -1692.737132 0.0170 FIRE: 17 14:31:10 -1692.737166 0.0159 FIRE: 18 14:31:10 -1692.737203 0.0146 FIRE: 19 14:31:10 -1692.737243 0.0131 FIRE: 20 14:31:10 -1692.737282 0.0114 FIRE: 21 14:31:10 -1692.737321 0.0093 FIRE: 22 14:31:10 -1692.737358 0.0069 FIRE: 23 14:31:10 -1692.737385 0.0041 FIRE: 24 14:31:10 -1692.737399 0.0047 FIRE: 25 14:31:10 -1692.737397 0.0075 FIRE: 26 14:31:10 -1692.737398 0.0075 FIRE: 27 14:31:10 -1692.737398 0.0073 FIRE: 28 14:31:10 -1692.737400 0.0071 FIRE: 29 14:31:10 -1692.737401 0.0067 FIRE: 30 14:31:10 -1692.737403 0.0064 FIRE: 31 14:31:10 -1692.737405 0.0059 FIRE: 32 14:31:10 -1692.737407 0.0054 FIRE: 33 14:31:10 -1692.737409 0.0048 FIRE: 34 14:31:10 -1692.737411 0.0040 FIRE: 35 14:31:10 -1692.737414 0.0031 FIRE: 36 14:31:10 -1692.737416 0.0021 FIRE: 37 14:31:10 -1692.737418 0.0015 FIRE: 38 14:31:10 -1692.737419 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953059 Iterations: 303 Function evaluations: 575 Current VFE: 2.95305949851 Energy of Supercell: -1702.50095668 Unrelaxed Cell Volume: 3907.55496728 Current Relaxed Cell Volume: 3906.04654164 Current Relaxation Volume: 1.5084256337 Current Cell: [[1.57487402e+01 0.00000000e+00 0.00000000e+00] [4.50288963e-05 1.57487396e+01 0.00000000e+00] [5.07030192e-05 4.50293634e-05 1.57487393e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:31:17 -1692.737893 0.0016 FIRE: 1 14:31:17 -1692.737894 0.0014 FIRE: 2 14:31:17 -1692.737896 0.0011 FIRE: 3 14:31:17 -1692.737897 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953056 Iterations: 336 Function evaluations: 609 Current VFE: 2.95305559923 Energy of Supercell: -1702.50095668 Unrelaxed Cell Volume: 3907.55496728 Current Relaxed Cell Volume: 3906.0433257 Current Relaxation Volume: 1.51164157209 Current Cell: [[ 1.57487355e+01 0.00000000e+00 0.00000000e+00] [-1.63706752e-07 1.57487354e+01 0.00000000e+00] [-1.91156809e-06 1.96387647e-07 1.57487352e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:31:23 -1692.737897 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953056 Iterations: 114 Function evaluations: 281 Step Time Energy fmax FIRE: 0 14:31:25 -1692.737897 0.0009 FIRE: 1 14:31:25 -1692.737898 0.0008 FIRE: 2 14:31:25 -1692.737898 0.0007 FIRE: 3 14:31:25 -1692.737898 0.0005 FIRE: 4 14:31:25 -1692.737899 0.0003 FIRE: 5 14:31:25 -1692.737899 0.0001 FIRE: 6 14:31:25 -1692.737899 0.0002 FIRE: 7 14:31:25 -1692.737899 0.0002 FIRE: 8 14:31:25 -1692.737899 0.0002 FIRE: 9 14:31:25 -1692.737899 0.0001 FIRE: 10 14:31:25 -1692.737899 0.0001 FIRE: 11 14:31:25 -1692.737899 0.0001 FIRE: 12 14:31:25 -1692.737899 0.0001 FIRE: 13 14:31:25 -1692.737899 0.0001 FIRE: 14 14:31:25 -1692.737899 0.0000 FIRE: 15 14:31:25 -1692.737899 0.0000 FIRE: 16 14:31:25 -1692.737899 0.0000 FIRE: 17 14:31:25 -1692.737899 0.0000 FIRE: 18 14:31:25 -1692.737899 0.0000 FIRE: 19 14:31:25 -1692.737899 0.0000 Optimization terminated successfully. Current function value: 2.953054 Iterations: 174 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.95305373984 Vacancy Formation Energy (unrelaxed): 3.1646356113 Unrelaxed Cell Volume: 3907.55496728 Relaxed Cell Volume: 3906.0433257 Relaxation Volume: 1.51164157209 Relaxed Cell Vector: [15.748731255922932, -1.653342321925198e-07, 15.748731402775292, -1.8836804417358323e-06, 2.0164178280116252e-07, 15.748731233410847] Unrelaxed Cell Vector: [15.75076669455, 0.0, 15.75076669455, 0.0, 0.0, 15.75076669455] Relaxed Cell: [[ 1.57487313e+01 0.00000000e+00 0.00000000e+00] [-1.65334232e-07 1.57487314e+01 0.00000000e+00] [-1.88368044e-06 2.01641783e-07 1.57487312e+01]] Unrelaxed Cell: [[15.75076669 0. 0. ] [ 0. 15.75076669 0. ] [ 0. 0. 15.75076669]] Supercell Size: 6 Unrelaxed Cell: [[18.90092003 0. 0. ] [ 0. 18.90092003 0. ] [ 0. 0. 18.90092003]] Unrelaxed Cell Vector: [18.90092003346, 0.0, 18.90092003346, 0.0, 0.0, 18.90092003346] Unrelaxed Cell Energy: -2941.92165315 Energy of Unrelaxed Cell With Vacancy: -2941.92165315 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:31:29 -2931.947014 0.5328 FIRE: 1 14:31:29 -2931.983690 0.4851 FIRE: 2 14:31:29 -2932.042929 0.3939 FIRE: 3 14:31:30 -2932.102665 0.2657 FIRE: 4 14:31:30 -2932.142467 0.1148 FIRE: 5 14:31:30 -2932.152391 0.0871 FIRE: 6 14:31:30 -2932.152903 0.0832 FIRE: 7 14:31:30 -2932.153839 0.0754 FIRE: 8 14:31:30 -2932.155038 0.0656 FIRE: 9 14:31:30 -2932.156301 0.0542 FIRE: 10 14:31:30 -2932.157423 0.0406 FIRE: 11 14:31:30 -2932.158239 0.0254 FIRE: 12 14:31:30 -2932.158665 0.0136 FIRE: 13 14:31:30 -2932.158722 0.0201 FIRE: 14 14:31:30 -2932.158733 0.0198 FIRE: 15 14:31:30 -2932.158754 0.0193 FIRE: 16 14:31:30 -2932.158785 0.0184 FIRE: 17 14:31:30 -2932.158823 0.0173 FIRE: 18 14:31:30 -2932.158866 0.0160 FIRE: 19 14:31:30 -2932.158913 0.0144 FIRE: 20 14:31:30 -2932.158959 0.0126 FIRE: 21 14:31:30 -2932.159008 0.0105 FIRE: 22 14:31:30 -2932.159056 0.0080 FIRE: 23 14:31:30 -2932.159097 0.0052 FIRE: 24 14:31:30 -2932.159127 0.0050 FIRE: 25 14:31:30 -2932.159143 0.0075 FIRE: 26 14:31:30 -2932.159146 0.0092 FIRE: 27 14:31:30 -2932.159147 0.0091 FIRE: 28 14:31:30 -2932.159149 0.0089 FIRE: 29 14:31:30 -2932.159152 0.0086 FIRE: 30 14:31:30 -2932.159156 0.0082 FIRE: 31 14:31:30 -2932.159160 0.0077 FIRE: 32 14:31:30 -2932.159165 0.0072 FIRE: 33 14:31:30 -2932.159170 0.0065 FIRE: 34 14:31:30 -2932.159176 0.0057 FIRE: 35 14:31:30 -2932.159181 0.0048 FIRE: 36 14:31:30 -2932.159187 0.0037 FIRE: 37 14:31:30 -2932.159193 0.0025 FIRE: 38 14:31:30 -2932.159197 0.0017 FIRE: 39 14:31:30 -2932.159200 0.0017 FIRE: 40 14:31:30 -2932.159202 0.0023 FIRE: 41 14:31:30 -2932.159203 0.0026 FIRE: 42 14:31:30 -2932.159204 0.0030 FIRE: 43 14:31:30 -2932.159207 0.0031 FIRE: 44 14:31:30 -2932.159209 0.0026 FIRE: 45 14:31:30 -2932.159210 0.0016 FIRE: 46 14:31:30 -2932.159210 0.0015 FIRE: 47 14:31:30 -2932.159210 0.0015 FIRE: 48 14:31:30 -2932.159211 0.0014 FIRE: 49 14:31:30 -2932.159211 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952167 Iterations: 310 Function evaluations: 580 Current VFE: 2.95216652259 Energy of Supercell: -2941.92165315 Unrelaxed Cell Volume: 6752.25498345 Current Relaxed Cell Volume: 6750.75714414 Current Relaxation Volume: 1.4978393127 Current Cell: [[1.88995226e+01 0.00000000e+00 0.00000000e+00] [3.41621492e-05 1.88995216e+01 0.00000000e+00] [2.68841326e-05 3.74378816e-05 1.88995229e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:31:37 -2932.159483 0.0014 FIRE: 1 14:31:37 -2932.159483 0.0011 FIRE: 2 14:31:37 -2932.159484 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952165 Iterations: 212 Function evaluations: 431 Current VFE: 2.95216530758 Energy of Supercell: -2941.92165315 Unrelaxed Cell Volume: 6752.25498345 Current Relaxed Cell Volume: 6750.75630684 Current Relaxation Volume: 1.49867661512 Current Cell: [[ 1.88995224e+01 0.00000000e+00 0.00000000e+00] [-3.63445668e-06 1.88995215e+01 0.00000000e+00] [ 9.61498749e-06 -5.76408911e-07 1.88995207e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:31:44 -2932.159484 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952165 Iterations: 96 Function evaluations: 260 Step Time Energy fmax FIRE: 0 14:31:48 -2932.159484 0.0009 FIRE: 1 14:31:48 -2932.159484 0.0008 FIRE: 2 14:31:48 -2932.159485 0.0007 FIRE: 3 14:31:48 -2932.159485 0.0005 FIRE: 4 14:31:48 -2932.159485 0.0003 FIRE: 5 14:31:48 -2932.159485 0.0003 FIRE: 6 14:31:48 -2932.159485 0.0004 FIRE: 7 14:31:48 -2932.159485 0.0004 FIRE: 8 14:31:48 -2932.159485 0.0003 FIRE: 9 14:31:48 -2932.159485 0.0003 FIRE: 10 14:31:48 -2932.159485 0.0002 FIRE: 11 14:31:48 -2932.159485 0.0002 FIRE: 12 14:31:48 -2932.159485 0.0001 FIRE: 13 14:31:48 -2932.159485 0.0000 FIRE: 14 14:31:48 -2932.159485 0.0000 FIRE: 15 14:31:48 -2932.159485 0.0000 FIRE: 16 14:31:48 -2932.159485 0.0000 FIRE: 17 14:31:48 -2932.159485 0.0000 FIRE: 18 14:31:48 -2932.159485 0.0000 FIRE: 19 14:31:48 -2932.159485 0.0000 Optimization terminated successfully. Current function value: 2.952164 Iterations: 182 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.95216388371 Vacancy Formation Energy (unrelaxed): 3.1646356113 Unrelaxed Cell Volume: 6752.25498345 Relaxed Cell Volume: 6750.75630684 Relaxation Volume: 1.49867661512 Relaxed Cell Vector: [18.89951915626554, -3.767852516867786e-06, 18.89951867068032, 9.310232356019015e-06, -5.984459959232535e-07, 18.899518846063884] Unrelaxed Cell Vector: [18.90092003346, 0.0, 18.90092003346, 0.0, 0.0, 18.90092003346] Relaxed Cell: [[ 1.88995192e+01 0.00000000e+00 0.00000000e+00] [-3.76785252e-06 1.88995187e+01 0.00000000e+00] [ 9.31023236e-06 -5.98445996e-07 1.88995188e+01]] Unrelaxed Cell: [[18.90092003 0. 0. ] [ 0. 18.90092003 0. ] [ 0. 0. 18.90092003]] Supercell Size: 7 Unrelaxed Cell: [[22.05107337 0. 0. ] [ 0. 22.05107337 0. ] [ 0. 0. 22.05107337]] Unrelaxed Cell Vector: [22.05107337237, 0.0, 22.05107337237, 0.0, 0.0, 22.05107337237] Unrelaxed Cell Energy: -4671.66262513 Energy of Unrelaxed Cell With Vacancy: -4671.66262513 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:31:55 -4661.687986 0.5328 FIRE: 1 14:31:55 -4661.724662 0.4851 FIRE: 2 14:31:55 -4661.783901 0.3939 FIRE: 3 14:31:55 -4661.843637 0.2657 FIRE: 4 14:31:55 -4661.883441 0.1148 FIRE: 5 14:31:55 -4661.893386 0.0877 FIRE: 6 14:31:55 -4661.893902 0.0838 FIRE: 7 14:31:55 -4661.894846 0.0762 FIRE: 8 14:31:55 -4661.896059 0.0656 FIRE: 9 14:31:55 -4661.897340 0.0542 FIRE: 10 14:31:55 -4661.898485 0.0406 FIRE: 11 14:31:55 -4661.899328 0.0254 FIRE: 12 14:31:55 -4661.899783 0.0137 FIRE: 13 14:31:55 -4661.899872 0.0203 FIRE: 14 14:31:55 -4661.899883 0.0200 FIRE: 15 14:31:55 -4661.899905 0.0194 FIRE: 16 14:31:55 -4661.899936 0.0186 FIRE: 17 14:31:55 -4661.899976 0.0175 FIRE: 18 14:31:55 -4661.900020 0.0162 FIRE: 19 14:31:55 -4661.900068 0.0146 FIRE: 20 14:31:55 -4661.900117 0.0129 FIRE: 21 14:31:55 -4661.900169 0.0108 FIRE: 22 14:31:55 -4661.900221 0.0083 FIRE: 23 14:31:55 -4661.900268 0.0055 FIRE: 24 14:31:55 -4661.900306 0.0059 FIRE: 25 14:31:55 -4661.900331 0.0081 FIRE: 26 14:31:55 -4661.900346 0.0095 FIRE: 27 14:31:55 -4661.900355 0.0098 FIRE: 28 14:31:55 -4661.900367 0.0089 FIRE: 29 14:31:55 -4661.900385 0.0072 FIRE: 30 14:31:55 -4661.900407 0.0062 FIRE: 31 14:31:55 -4661.900420 0.0041 FIRE: 32 14:31:55 -4661.900422 0.0040 FIRE: 33 14:31:55 -4661.900424 0.0038 FIRE: 34 14:31:55 -4661.900427 0.0035 FIRE: 35 14:31:55 -4661.900430 0.0032 FIRE: 36 14:31:55 -4661.900434 0.0028 FIRE: 37 14:31:55 -4661.900438 0.0023 FIRE: 38 14:31:55 -4661.900442 0.0018 FIRE: 39 14:31:55 -4661.900445 0.0015 FIRE: 40 14:31:55 -4661.900448 0.0015 FIRE: 41 14:31:55 -4661.900449 0.0013 FIRE: 42 14:31:55 -4661.900450 0.0014 FIRE: 43 14:31:55 -4661.900450 0.0014 FIRE: 44 14:31:55 -4661.900450 0.0014 FIRE: 45 14:31:55 -4661.900450 0.0013 FIRE: 46 14:31:55 -4661.900450 0.0012 FIRE: 47 14:31:55 -4661.900451 0.0011 FIRE: 48 14:31:55 -4661.900451 0.0010 FIRE: 49 14:31:55 -4661.900451 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952000 Iterations: 244 Function evaluations: 495 Current VFE: 2.9519999465 Energy of Supercell: -4671.66262513 Unrelaxed Cell Volume: 10722.3308302 Current Relaxed Cell Volume: 10720.8391917 Current Relaxation Volume: 1.49163849152 Current Cell: [[2.20500513e+01 0.00000000e+00 0.00000000e+00] [4.27796288e-05 2.20500500e+01 0.00000000e+00] [8.07559104e-05 3.12074369e-05 2.20500511e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:32:06 -4661.900621 0.0011 FIRE: 1 14:32:06 -4661.900622 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.951999 Iterations: 269 Function evaluations: 504 Current VFE: 2.95199949839 Energy of Supercell: -4671.66262513 Unrelaxed Cell Volume: 10722.3308302 Current Relaxed Cell Volume: 10720.8376871 Current Relaxation Volume: 1.49314309696 Current Cell: [[ 2.20500491e+01 0.00000000e+00 0.00000000e+00] [ 8.98765614e-08 2.20500503e+01 0.00000000e+00] [-2.15787962e-06 -7.88820244e-08 2.20500498e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:32:17 -4661.900622 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.951999 Iterations: 103 Function evaluations: 267 Step Time Energy fmax FIRE: 0 14:32:23 -4661.900622 0.0009 FIRE: 1 14:32:23 -4661.900622 0.0008 FIRE: 2 14:32:23 -4661.900622 0.0006 FIRE: 3 14:32:23 -4661.900623 0.0004 FIRE: 4 14:32:23 -4661.900623 0.0003 FIRE: 5 14:32:23 -4661.900623 0.0005 FIRE: 6 14:32:23 -4661.900623 0.0005 FIRE: 7 14:32:23 -4661.900623 0.0004 FIRE: 8 14:32:23 -4661.900623 0.0004 FIRE: 9 14:32:23 -4661.900623 0.0003 FIRE: 10 14:32:23 -4661.900623 0.0002 FIRE: 11 14:32:23 -4661.900623 0.0001 FIRE: 12 14:32:23 -4661.900623 0.0001 FIRE: 13 14:32:23 -4661.900623 0.0001 FIRE: 14 14:32:23 -4661.900623 0.0002 FIRE: 15 14:32:23 -4661.900623 0.0002 FIRE: 16 14:32:23 -4661.900623 0.0002 FIRE: 17 14:32:23 -4661.900623 0.0002 FIRE: 18 14:32:23 -4661.900623 0.0002 FIRE: 19 14:32:23 -4661.900623 0.0001 Optimization terminated successfully. Current function value: 2.951998 Iterations: 167 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.95199795605 Vacancy Formation Energy (unrelaxed): 3.1646356113 Unrelaxed Cell Volume: 10722.3308302 Relaxed Cell Volume: 10720.8376871 Relaxation Volume: 1.49314309696 Relaxed Cell Vector: [22.050047956747058, 9.203091979512592e-08, 22.050048422442806, -2.10106162703604e-06, -8.124025348322921e-08, 22.05004743650572] Unrelaxed Cell Vector: [22.05107337237, 0.0, 22.05107337237, 0.0, 0.0, 22.05107337237] Relaxed Cell: [[ 2.20500480e+01 0.00000000e+00 0.00000000e+00] [ 9.20309198e-08 2.20500484e+01 0.00000000e+00] [-2.10106163e-06 -8.12402535e-08 2.20500474e+01]] Unrelaxed Cell: [[22.05107337 0. 0. ] [ 0. 22.05107337 0. ] [ 0. 0. 22.05107337]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.164635611302856, 3.1646356113005822, 3.1646356112960348] Formation Energy By Size: [2.9530537398416072, 2.95216388371, 2.9519979560527645] Relaxation Volume By Size: [1.5116415720922305, 1.4986766151205302, 1.493143096957283] [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: [3.16463561 3.16463561] Fitting Results: (array([3.16463561e+00, 6.74739472e-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: [2.95305374 2.95216388] Fitting Results: (array([2.95094155, 0.26402325]), 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: [1.51164157 1.49867662] Fitting Results: (array([1.48086761, 3.84674548]), 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: [3.16463561 3.16463561] Fitting Results: (array([3.16463561e+00, 2.65294299e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.95216388 2.95199796] Fitting Results: (array([2.95171575, 0.09679723]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.49867662 1.4931431 ] Fitting Results: (array([1.48373176, 3.22808893]), 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: [3.16463561 3.16463561 3.16463561] Fitting Results: (array([3.16463561e+00, 1.24882471e-09]), array([3.25341228e-24]), 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: [2.95305374 2.95216388 2.95199796] Fitting Results: (array([2.95128862, 0.21548356]), array([2.32479379e-08]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.51164157 1.49867662 1.4931431 ] Fitting Results: (array([1.4821516 , 3.66717176]), array([3.18182266e-07]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.16463561 3.16463561 3.16463561] Fitting Results: (array([ 3.16463561e+00, 1.32627620e-08, -5.12155814e-08]), 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: [2.95305374 2.95216388 2.95199796] Fitting Results: (array([ 2.9525274 , -0.80008215, 4.32937071]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.51164157 1.49867662 1.4931431 ] Fitting Results: (array([ 1.4867345 , -0.08993725, 16.01660782]), 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: [3.16463561 3.16463561 3.16463561] Fitting Results: (array([ 3.16463561e+00, 7.49280865e-09, -1.20062454e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.95305374 2.95216388 2.95199796] Fitting Results: (array([ 2.95230469, -0.31233475, 10.14915495]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.51164157 1.49867662 1.4931431 ] Fitting Results: (array([ 1.48591056, 1.71449565, 37.54703526]), 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: [3.16463561 3.16463561 3.16463561] Fitting Results: (array([ 3.16463561e+00, 5.58843212e-09, -3.89070962e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.95305374 2.95216388 2.95199796] Fitting Results: (array([ 2.95215967, -0.15135342, 32.8890619 ]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.51164157 1.49867662 1.4931431 ] Fitting Results: (array([ 1.48537405, 2.3100498 , 121.673851 ]), 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([3.164635611297459, 3.1646356112883005]) list([3.1646356112933547]) list([3.1646356112786975]) list([3.1646356112813327]) list([3.1646356112830496])] Formation Energy Fits By Size: [list([2.9509415538588915, 2.9517157483837657]) list([2.951288623384489]) list([2.952527403934036]) list([2.952304688223087]) list([2.952159667262708])] Relaxation Volume Fits By Size: [list([1.4808676082912715, 1.4837317589788463]) list([1.4821516000897603]) list([1.4867344976029169]) list([1.4859105556398122]) list([1.4853740472171353])] [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" 3.1646356112883005 "source-unit" "eV" "source-std-uncert-value" 1.542337486201059e-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" 3.15015333891 "source-unit" "angstrom" } "host-b" { "source-value" 3.15015333891 "source-unit" "angstrom" } "host-c" { "source-value" 3.15015333891 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.810003826726881 "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" 3.15015333891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.15015333891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.15015333891 "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" [ "Mo" ] } } { "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" 2.9517157483837657 "source-unit" "eV" "source-std-uncert-value" 0.0008116570156718403 } "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" 3.15015333891 "source-unit" "angstrom" } "host-b" { "source-value" 3.15015333891 "source-unit" "angstrom" } "host-c" { "source-value" 3.15015333891 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.810003826726881 "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" 3.15015333891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.15015333891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.15015333891 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.4837317589788463 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003997200878115814 } "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" 3.15015333891 "source-unit" "angstrom" } "host-b" { "source-value" 3.15015333891 "source-unit" "angstrom" } "host-c" { "source-value" 3.15015333891 "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" [ "Mo" ] } } ]