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: Ca fcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ca__MO_887105884651_001 [5.61686694622] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[22.46746778 0. 0. ] [ 0. 22.46746778 0. ] [ 0. 0. 22.46746778]] Unrelaxed Cell Vector: [22.46746778488, 0.0, 22.46746778488, 0.0, 0.0, 22.46746778488] Unrelaxed Cell Energy: -437.657392544 Energy of Unrelaxed Cell With Vacancy: -437.657392544 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:02 -434.238194 0.2612 FIRE: 1 22:16:02 -434.246840 0.2543 FIRE: 2 22:16:02 -434.263173 0.2407 FIRE: 3 22:16:02 -434.285401 0.2208 FIRE: 4 22:16:02 -434.311127 0.1952 FIRE: 5 22:16:02 -434.337658 0.1645 FIRE: 6 22:16:02 -434.362356 0.1297 FIRE: 7 22:16:02 -434.383001 0.0922 FIRE: 8 22:16:02 -434.399353 0.0492 FIRE: 9 22:16:02 -434.409010 0.0461 FIRE: 10 22:16:02 -434.411400 0.0458 FIRE: 11 22:16:02 -434.411795 0.0453 FIRE: 12 22:16:02 -434.412561 0.0442 FIRE: 13 22:16:02 -434.413656 0.0425 FIRE: 14 22:16:02 -434.415019 0.0404 FIRE: 15 22:16:02 -434.416575 0.0378 FIRE: 16 22:16:02 -434.418241 0.0348 FIRE: 17 22:16:02 -434.419932 0.0314 FIRE: 18 22:16:02 -434.421731 0.0274 FIRE: 19 22:16:02 -434.423523 0.0225 FIRE: 20 22:16:02 -434.425158 0.0170 FIRE: 21 22:16:02 -434.426491 0.0109 FIRE: 22 22:16:02 -434.427454 0.0184 FIRE: 23 22:16:02 -434.428130 0.0247 FIRE: 24 22:16:02 -434.428733 0.0285 FIRE: 25 22:16:02 -434.429483 0.0289 FIRE: 26 22:16:02 -434.430465 0.0252 FIRE: 27 22:16:02 -434.431487 0.0172 FIRE: 28 22:16:02 -434.432088 0.0064 FIRE: 29 22:16:02 -434.431828 0.0087 FIRE: 30 22:16:02 -434.431882 0.0084 FIRE: 31 22:16:02 -434.431983 0.0078 FIRE: 32 22:16:02 -434.432120 0.0069 FIRE: 33 22:16:02 -434.432275 0.0059 FIRE: 34 22:16:02 -434.432432 0.0046 FIRE: 35 22:16:02 -434.432576 0.0035 FIRE: 36 22:16:02 -434.432698 0.0039 FIRE: 37 22:16:02 -434.432803 0.0041 FIRE: 38 22:16:02 -434.432887 0.0041 FIRE: 39 22:16:02 -434.432954 0.0036 FIRE: 40 22:16:02 -434.433006 0.0028 FIRE: 41 22:16:02 -434.433039 0.0019 FIRE: 42 22:16:02 -434.433039 0.0024 FIRE: 43 22:16:02 -434.433041 0.0024 FIRE: 44 22:16:02 -434.433046 0.0023 FIRE: 45 22:16:02 -434.433053 0.0021 FIRE: 46 22:16:02 -434.433061 0.0019 FIRE: 47 22:16:02 -434.433070 0.0017 FIRE: 48 22:16:02 -434.433079 0.0015 FIRE: 49 22:16:02 -434.433088 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.514299 Iterations: 331 Function evaluations: 626 Current VFE: 1.51429897401 Energy of Supercell: -437.657392544 Unrelaxed Cell Volume: 11341.2881021 Current Relaxed Cell Volume: 11331.926493 Current Relaxation Volume: 9.36160915098 Current Cell: [[2.24612828e+01 0.00000000e+00 0.00000000e+00] [1.10898227e-04 2.24612842e+01 0.00000000e+00] [6.34494896e-05 3.26335522e-05 2.24612855e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:25 -434.433494 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.514299 Iterations: 305 Function evaluations: 563 Step Time Energy fmax FIRE: 0 22:16:42 -434.433494 0.0009 FIRE: 1 22:16:42 -434.433495 0.0009 FIRE: 2 22:16:42 -434.433496 0.0009 FIRE: 3 22:16:42 -434.433498 0.0008 FIRE: 4 22:16:42 -434.433500 0.0008 FIRE: 5 22:16:42 -434.433503 0.0007 FIRE: 6 22:16:42 -434.433506 0.0007 FIRE: 7 22:16:42 -434.433508 0.0006 FIRE: 8 22:16:42 -434.433511 0.0005 FIRE: 9 22:16:42 -434.433514 0.0004 FIRE: 10 22:16:42 -434.433516 0.0003 FIRE: 11 22:16:42 -434.433518 0.0002 FIRE: 12 22:16:42 -434.433518 0.0002 FIRE: 13 22:16:42 -434.433518 0.0002 FIRE: 14 22:16:43 -434.433518 0.0002 FIRE: 15 22:16:43 -434.433518 0.0002 FIRE: 16 22:16:43 -434.433518 0.0002 FIRE: 17 22:16:43 -434.433518 0.0002 FIRE: 18 22:16:43 -434.433518 0.0001 FIRE: 19 22:16:43 -434.433518 0.0001 Optimization terminated successfully. Current function value: 1.514275 Iterations: 273 Function evaluations: 563 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.51427540029 Vacancy Formation Energy (unrelaxed): 1.70959918962 Unrelaxed Cell Volume: 11341.2881021 Relaxed Cell Volume: 11331.926493 Relaxation Volume: 9.36160915098 Relaxed Cell Vector: [22.46126430887361, 6.61382964565081e-06, 22.46126443353605, 2.7294050902131976e-05, 6.205489253375648e-05, 22.461266083262863] Unrelaxed Cell Vector: [22.46746778488, 0.0, 22.46746778488, 0.0, 0.0, 22.46746778488] Relaxed Cell: [[2.24612643e+01 0.00000000e+00 0.00000000e+00] [6.61382965e-06 2.24612644e+01 0.00000000e+00] [2.72940509e-05 6.20548925e-05 2.24612661e+01]] Unrelaxed Cell: [[22.46746778 0. 0. ] [ 0. 22.46746778 0. ] [ 0. 0. 22.46746778]] Supercell Size: 5 Unrelaxed Cell: [[28.08433473 0. 0. ] [ 0. 28.08433473 0. ] [ 0. 0. 28.08433473]] Unrelaxed Cell Vector: [28.0843347311, 0.0, 28.0843347311, 0.0, 0.0, 28.0843347311] Unrelaxed Cell Energy: -854.799594813 Energy of Unrelaxed Cell With Vacancy: -854.799594813 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:58 -851.380396 0.2612 FIRE: 1 22:16:59 -851.389042 0.2543 FIRE: 2 22:16:59 -851.405375 0.2407 FIRE: 3 22:16:59 -851.427603 0.2208 FIRE: 4 22:16:59 -851.453328 0.1952 FIRE: 5 22:16:59 -851.479856 0.1645 FIRE: 6 22:16:59 -851.504552 0.1297 FIRE: 7 22:16:59 -851.525196 0.0922 FIRE: 8 22:16:59 -851.541553 0.0492 FIRE: 9 22:16:59 -851.551231 0.0461 FIRE: 10 22:16:59 -851.553676 0.0459 FIRE: 11 22:16:59 -851.554074 0.0454 FIRE: 12 22:16:59 -851.554846 0.0443 FIRE: 13 22:16:59 -851.555949 0.0426 FIRE: 14 22:16:59 -851.557321 0.0405 FIRE: 15 22:16:59 -851.558889 0.0379 FIRE: 16 22:16:59 -851.560566 0.0349 FIRE: 17 22:16:59 -851.562268 0.0315 FIRE: 18 22:16:59 -851.564077 0.0274 FIRE: 19 22:16:59 -851.565875 0.0225 FIRE: 20 22:16:59 -851.567509 0.0169 FIRE: 21 22:16:59 -851.568827 0.0108 FIRE: 22 22:16:59 -851.569756 0.0185 FIRE: 23 22:16:59 -851.570383 0.0247 FIRE: 24 22:16:59 -851.570930 0.0285 FIRE: 25 22:16:59 -851.571641 0.0288 FIRE: 26 22:16:59 -851.572636 0.0252 FIRE: 27 22:16:59 -851.573766 0.0172 FIRE: 28 22:16:59 -851.574596 0.0066 FIRE: 29 22:17:00 -851.574671 0.0086 FIRE: 30 22:17:00 -851.574725 0.0083 FIRE: 31 22:17:00 -851.574827 0.0077 FIRE: 32 22:17:00 -851.574965 0.0069 FIRE: 33 22:17:00 -851.575124 0.0059 FIRE: 34 22:17:00 -851.575289 0.0047 FIRE: 35 22:17:00 -851.575445 0.0034 FIRE: 36 22:17:00 -851.575583 0.0034 FIRE: 37 22:17:00 -851.575710 0.0035 FIRE: 38 22:17:00 -851.575823 0.0033 FIRE: 39 22:17:00 -851.575922 0.0028 FIRE: 40 22:17:00 -851.576008 0.0024 FIRE: 41 22:17:00 -851.576074 0.0019 FIRE: 42 22:17:00 -851.576098 0.0016 FIRE: 43 22:17:00 -851.576101 0.0016 FIRE: 44 22:17:00 -851.576106 0.0015 FIRE: 45 22:17:00 -851.576113 0.0015 FIRE: 46 22:17:00 -851.576122 0.0014 FIRE: 47 22:17:00 -851.576132 0.0014 FIRE: 48 22:17:00 -851.576142 0.0013 FIRE: 49 22:17:00 -851.576153 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513631 Iterations: 234 Function evaluations: 484 Current VFE: 1.51363131087 Energy of Supercell: -854.799594813 Unrelaxed Cell Volume: 22150.9533245 Current Relaxed Cell Volume: 22141.7473976 Current Relaxation Volume: 9.20592688974 Current Cell: [[ 2.80804435e+01 0.00000000e+00 0.00000000e+00] [-2.75018861e-05 2.80804441e+01 0.00000000e+00] [ 1.12262087e-04 -6.86310307e-06 2.80804431e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:30 -851.576364 0.0011 FIRE: 1 22:17:30 -851.576365 0.0011 FIRE: 2 22:17:30 -851.576367 0.0011 FIRE: 3 22:17:30 -851.576370 0.0010 FIRE: 4 22:17:30 -851.576373 0.0010 FIRE: 5 22:17:30 -851.576378 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513618 Iterations: 221 Function evaluations: 440 Current VFE: 1.51361808327 Energy of Supercell: -854.799594813 Unrelaxed Cell Volume: 22150.9533245 Current Relaxed Cell Volume: 22141.7411186 Current Relaxation Volume: 9.21220587524 Current Cell: [[ 2.80804407e+01 0.00000000e+00 0.00000000e+00] [-3.81576953e-06 2.80804408e+01 0.00000000e+00] [ 6.56337943e-07 -1.59971333e-05 2.80804413e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:55 -851.576378 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513618 Iterations: 137 Function evaluations: 321 Step Time Energy fmax FIRE: 0 22:18:15 -851.576378 0.0009 FIRE: 1 22:18:15 -851.576378 0.0009 FIRE: 2 22:18:15 -851.576380 0.0009 FIRE: 3 22:18:15 -851.576382 0.0009 FIRE: 4 22:18:15 -851.576384 0.0009 FIRE: 5 22:18:15 -851.576387 0.0008 FIRE: 6 22:18:15 -851.576391 0.0008 FIRE: 7 22:18:15 -851.576395 0.0007 FIRE: 8 22:18:15 -851.576399 0.0006 FIRE: 9 22:18:15 -851.576404 0.0005 FIRE: 10 22:18:15 -851.576409 0.0004 FIRE: 11 22:18:15 -851.576415 0.0004 FIRE: 12 22:18:15 -851.576421 0.0004 FIRE: 13 22:18:15 -851.576426 0.0003 FIRE: 14 22:18:15 -851.576432 0.0003 FIRE: 15 22:18:15 -851.576437 0.0003 FIRE: 16 22:18:15 -851.576442 0.0003 FIRE: 17 22:18:15 -851.576445 0.0002 FIRE: 18 22:18:15 -851.576446 0.0001 FIRE: 19 22:18:15 -851.576446 0.0001 Optimization terminated successfully. Current function value: 1.513549 Iterations: 170 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.51354931425 Vacancy Formation Energy (unrelaxed): 1.70959918963 Unrelaxed Cell Volume: 22150.9533245 Relaxed Cell Volume: 22141.7411186 Relaxation Volume: 9.21220587524 Relaxed Cell Vector: [28.08041360546759, -3.89449473605334e-06, 28.080412548587926, 6.654377126264131e-07, -1.575319958246891e-05, 28.08041365941292] Unrelaxed Cell Vector: [28.0843347311, 0.0, 28.0843347311, 0.0, 0.0, 28.0843347311] Relaxed Cell: [[ 2.80804136e+01 0.00000000e+00 0.00000000e+00] [-3.89449474e-06 2.80804125e+01 0.00000000e+00] [ 6.65437713e-07 -1.57531996e-05 2.80804137e+01]] Unrelaxed Cell: [[28.08433473 0. 0. ] [ 0. 28.08433473 0. ] [ 0. 0. 28.08433473]] Supercell Size: 6 Unrelaxed Cell: [[33.70120168 0. 0. ] [ 0. 33.70120168 0. ] [ 0. 0. 33.70120168]] Unrelaxed Cell Vector: [33.70120167732, 0.0, 33.70120167732, 0.0, 0.0, 33.70120167732] Unrelaxed Cell Energy: -1477.09369984 Energy of Unrelaxed Cell With Vacancy: -1477.09369984 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:43 -1473.674501 0.2612 FIRE: 1 22:18:43 -1473.683147 0.2543 FIRE: 2 22:18:43 -1473.699480 0.2407 FIRE: 3 22:18:43 -1473.721708 0.2208 FIRE: 4 22:18:43 -1473.747433 0.1952 FIRE: 5 22:18:43 -1473.773961 0.1645 FIRE: 6 22:18:44 -1473.798657 0.1297 FIRE: 7 22:18:44 -1473.819301 0.0922 FIRE: 8 22:18:44 -1473.835657 0.0492 FIRE: 9 22:18:44 -1473.845333 0.0461 FIRE: 10 22:18:44 -1473.847774 0.0459 FIRE: 11 22:18:44 -1473.848172 0.0454 FIRE: 12 22:18:44 -1473.848943 0.0443 FIRE: 13 22:18:44 -1473.850046 0.0426 FIRE: 14 22:18:44 -1473.851418 0.0405 FIRE: 15 22:18:44 -1473.852985 0.0379 FIRE: 16 22:18:44 -1473.854662 0.0349 FIRE: 17 22:18:44 -1473.856364 0.0315 FIRE: 18 22:18:44 -1473.858174 0.0274 FIRE: 19 22:18:44 -1473.859974 0.0225 FIRE: 20 22:18:44 -1473.861611 0.0169 FIRE: 21 22:18:44 -1473.862935 0.0108 FIRE: 22 22:18:44 -1473.863875 0.0185 FIRE: 23 22:18:44 -1473.864514 0.0247 FIRE: 24 22:18:44 -1473.865074 0.0285 FIRE: 25 22:18:45 -1473.865795 0.0289 FIRE: 26 22:18:45 -1473.866786 0.0252 FIRE: 27 22:18:45 -1473.867892 0.0172 FIRE: 28 22:18:45 -1473.868673 0.0064 FIRE: 29 22:18:45 -1473.868693 0.0086 FIRE: 30 22:18:45 -1473.868750 0.0083 FIRE: 31 22:18:45 -1473.868858 0.0078 FIRE: 32 22:18:45 -1473.869005 0.0069 FIRE: 33 22:18:45 -1473.869174 0.0059 FIRE: 34 22:18:45 -1473.869351 0.0047 FIRE: 35 22:18:45 -1473.869520 0.0034 FIRE: 36 22:18:45 -1473.869673 0.0035 FIRE: 37 22:18:45 -1473.869816 0.0036 FIRE: 38 22:18:45 -1473.869947 0.0034 FIRE: 39 22:18:45 -1473.870065 0.0030 FIRE: 40 22:18:46 -1473.870173 0.0025 FIRE: 41 22:18:46 -1473.870264 0.0019 FIRE: 42 22:18:46 -1473.870320 0.0016 FIRE: 43 22:18:46 -1473.870329 0.0032 FIRE: 44 22:18:46 -1473.870334 0.0032 FIRE: 45 22:18:46 -1473.870344 0.0030 FIRE: 46 22:18:46 -1473.870358 0.0029 FIRE: 47 22:18:46 -1473.870375 0.0026 FIRE: 48 22:18:46 -1473.870394 0.0023 FIRE: 49 22:18:46 -1473.870414 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513551 Iterations: 278 Function evaluations: 542 Current VFE: 1.51355119995 Energy of Supercell: -1477.09369984 Unrelaxed Cell Volume: 38276.8473447 Current Relaxed Cell Volume: 38267.6692475 Current Relaxation Volume: 9.17809722941 Current Cell: [[3.36985083e+01 0.00000000e+00 0.00000000e+00] [3.77103229e-05 3.36985077e+01 0.00000000e+00] [4.69774919e-05 6.62156438e-05 3.36985074e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:45 -1473.870549 0.0017 FIRE: 1 22:19:45 -1473.870551 0.0017 FIRE: 2 22:19:45 -1473.870555 0.0016 FIRE: 3 22:19:45 -1473.870561 0.0016 FIRE: 4 22:19:45 -1473.870568 0.0015 FIRE: 5 22:19:45 -1473.870576 0.0014 FIRE: 6 22:19:45 -1473.870585 0.0013 FIRE: 7 22:19:45 -1473.870595 0.0012 FIRE: 8 22:19:45 -1473.870606 0.0011 FIRE: 9 22:19:45 -1473.870619 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513482 Iterations: 223 Function evaluations: 436 Current VFE: 1.51348173159 Energy of Supercell: -1477.09369984 Unrelaxed Cell Volume: 38276.8473447 Current Relaxed Cell Volume: 38267.637077 Current Relaxation Volume: 9.21026771002 Current Cell: [[3.36985000e+01 0.00000000e+00 0.00000000e+00] [5.91411479e-05 3.36985006e+01 0.00000000e+00] [2.35420951e-05 2.15329412e-05 3.36984945e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:32 -1473.870619 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513482 Iterations: 250 Function evaluations: 482 Step Time Energy fmax FIRE: 0 22:21:22 -1473.870619 0.0009 FIRE: 1 22:21:22 -1473.870620 0.0009 FIRE: 2 22:21:22 -1473.870621 0.0009 FIRE: 3 22:21:22 -1473.870623 0.0009 FIRE: 4 22:21:22 -1473.870626 0.0008 FIRE: 5 22:21:22 -1473.870630 0.0008 FIRE: 6 22:21:22 -1473.870634 0.0007 FIRE: 7 22:21:22 -1473.870639 0.0007 FIRE: 8 22:21:22 -1473.870644 0.0006 FIRE: 9 22:21:22 -1473.870650 0.0005 FIRE: 10 22:21:22 -1473.870658 0.0005 FIRE: 11 22:21:22 -1473.870666 0.0005 FIRE: 12 22:21:22 -1473.870675 0.0004 FIRE: 13 22:21:22 -1473.870685 0.0004 FIRE: 14 22:21:23 -1473.870696 0.0004 FIRE: 15 22:21:23 -1473.870706 0.0004 FIRE: 16 22:21:23 -1473.870717 0.0003 FIRE: 17 22:21:23 -1473.870726 0.0002 FIRE: 18 22:21:23 -1473.870733 0.0001 FIRE: 19 22:21:23 -1473.870736 0.0001 Optimization terminated successfully. Current function value: 1.513367 Iterations: 239 Function evaluations: 521 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.51336655678 Vacancy Formation Energy (unrelaxed): 1.70959918962 Unrelaxed Cell Volume: 38276.8473447 Relaxed Cell Volume: 38267.637077 Relaxation Volume: 9.21026771002 Relaxed Cell Vector: [33.698478029250374, 8.531142070692969e-06, 33.698476923916104, 3.1754135166892755e-05, 2.4476470480464613e-05, 33.69847953974444] Unrelaxed Cell Vector: [33.70120167732, 0.0, 33.70120167732, 0.0, 0.0, 33.70120167732] Relaxed Cell: [[3.36984780e+01 0.00000000e+00 0.00000000e+00] [8.53114207e-06 3.36984769e+01 0.00000000e+00] [3.17541352e-05 2.44764705e-05 3.36984795e+01]] Unrelaxed Cell: [[33.70120168 0. 0. ] [ 0. 33.70120168 0. ] [ 0. 0. 33.70120168]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7095991896234182, 1.7095991896280793, 1.7095991896160285] Formation Energy By Size: [1.514275400294764, 1.5135493142522591, 1.5133665567846037] Relaxation Volume By Size: [9.361609150979348, 9.212205875235668, 9.210267710019252] [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: [1.70959919 1.70959919] Fitting Results: (array([ 1.70959919e+00, -6.11357974e-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: [1.5142754 1.51354931] Fitting Results: (array([1.51278752, 0.0952244 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [9.36160915 9.21220588] Fitting Results: (array([ 9.0554549 , 19.59387223]), 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: [1.70959919 1.70959919] Fitting Results: (array([1.70959919e+00, 3.57541110e-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: [1.51354931 1.51336656] Fitting Results: (array([1.51311552, 0.05422474]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [9.21220588 9.21026771] Fitting Results: (array([9.2076054 , 0.57506001]), 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: [1.70959919 1.70959919 1.70959919] Fitting Results: (array([1.70959919e+00, 4.53389208e-10]), array([6.08053541e-23]), 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: [1.5142754 1.51354931 1.51336656] Fitting Results: (array([1.51293178, 0.08479827]), array([5.83085924e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [9.36160915 9.21220588 9.21026771] Fitting Results: (array([ 9.12237236, 14.75742754]), array([0.0012547]), 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: [1.70959919 1.70959919 1.70959919] Fitting Results: (array([ 1.70959919e+00, 2.17340245e-08, -7.38788899e-08]), 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: [1.5142754 1.51354931 1.51336656] Fitting Results: (array([ 1.51338052, -0.12359321, 0.72346201]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [9.36160915 9.21220588 9.21026771] Fitting Results: (array([ 9.33053494, -81.91066216, 335.59764757]), 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: [1.70959919 1.70959919 1.70959919] Fitting Results: (array([ 1.70959919e+00, 1.16854237e-08, -1.42808351e-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: [1.5142754 1.51354931 1.51336656] Fitting Results: (array([ 1.51330334, -0.02519188, 1.39845654]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [9.36160915 9.21220588 9.21026771] Fitting Results: (array([ 9.29473404, -36.26451317, 648.7123292 ]), 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: [1.70959919 1.70959919 1.70959919] Fitting Results: (array([ 1.70959919e+00, 8.38463330e-09, -3.80780746e-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: [1.5142754 1.51354931 1.51336656] Fitting Results: (array([1.51325362, 0.00713124, 3.72881081]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [9.36160915 9.21220588 9.21026771] Fitting Results: (array([ 9.27166876, -21.2705483 , 1729.71092185]), 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: [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([1.7095991896329694, 1.7095991895994758]) list([1.7095991896182383]) list([1.709599189572414]) list([1.7095991895802956]) list([1.7095991895853717])] Formation Energy Fits By Size: [list([1.5127875190601219, 1.513115516307055]) list([1.5129317758622114]) list([1.5133805207052384]) list([1.5133033431922198]) list([1.5132536204110256])] Relaxation Volume Fits By Size: [list([9.055454897406227, 9.207605395161538]) list([9.122372362255954]) list([9.33053493639431]) list([9.294734035224536]) list([9.271668762637455])] [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" 1.7095991895994758 "source-unit" "eV" "source-std-uncert-value" 0.00011517480106704487 } "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" 5.61686694622 "source-unit" "angstrom" } "host-b" { "source-value" 5.61686694622 "source-unit" "angstrom" } "host-c" { "source-value" 5.61686694622 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.709599189625201 "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" 5.61686694622 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.61686694622 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.61686694622 "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" [ "Ca" ] } } { "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" 1.513115516307055 "source-unit" "eV" "source-std-uncert-value" 0.0002889508017939092 } "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" 5.61686694622 "source-unit" "angstrom" } "host-b" { "source-value" 5.61686694622 "source-unit" "angstrom" } "host-c" { "source-value" 5.61686694622 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.709599189625201 "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" 5.61686694622 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.61686694622 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.61686694622 "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" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.207605395161538 "source-unit" "angstrom^3" "source-std-uncert-value" 0.14089399546357437 } "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" 5.61686694622 "source-unit" "angstrom" } "host-b" { "source-value" 5.61686694622 "source-unit" "angstrom" } "host-c" { "source-value" 5.61686694622 "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" [ "Ca" ] } } ]