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: Sr fcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Sr__MO_497591319122_001 [6.07015293837] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[24.28061175 0. 0. ] [ 0. 24.28061175 0. ] [ 0. 0. 24.28061175]] Unrelaxed Cell Vector: [24.28061175348, 0.0, 24.28061175348, 0.0, 0.0, 24.28061175348] Unrelaxed Cell Energy: -443.03466884 Energy of Unrelaxed Cell With Vacancy: -443.03466884 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:14 -439.573460 0.2502 FIRE: 1 22:28:14 -439.581329 0.2447 FIRE: 2 22:28:14 -439.596336 0.2337 FIRE: 3 22:28:14 -439.617098 0.2176 FIRE: 4 22:28:14 -439.641725 0.1967 FIRE: 5 22:28:14 -439.668032 0.1715 FIRE: 6 22:28:14 -439.693771 0.1427 FIRE: 7 22:28:14 -439.716885 0.1111 FIRE: 8 22:28:14 -439.737436 0.0740 FIRE: 9 22:28:14 -439.752623 0.0415 FIRE: 10 22:28:14 -439.760415 0.0445 FIRE: 11 22:28:14 -439.761053 0.0493 FIRE: 12 22:28:14 -439.761538 0.0484 FIRE: 13 22:28:14 -439.762480 0.0465 FIRE: 14 22:28:14 -439.763823 0.0437 FIRE: 15 22:28:14 -439.765489 0.0401 FIRE: 16 22:28:14 -439.767384 0.0357 FIRE: 17 22:28:15 -439.769401 0.0318 FIRE: 18 22:28:15 -439.771430 0.0285 FIRE: 19 22:28:15 -439.773564 0.0245 FIRE: 20 22:28:15 -439.775646 0.0199 FIRE: 21 22:28:15 -439.777477 0.0145 FIRE: 22 22:28:15 -439.778864 0.0102 FIRE: 23 22:28:15 -439.779728 0.0179 FIRE: 24 22:28:15 -439.780202 0.0254 FIRE: 25 22:28:15 -439.780585 0.0303 FIRE: 26 22:28:15 -439.781197 0.0316 FIRE: 27 22:28:15 -439.782192 0.0288 FIRE: 28 22:28:15 -439.783401 0.0212 FIRE: 29 22:28:15 -439.784295 0.0092 FIRE: 30 22:28:15 -439.784299 0.0060 FIRE: 31 22:28:15 -439.784360 0.0058 FIRE: 32 22:28:15 -439.784474 0.0055 FIRE: 33 22:28:15 -439.784626 0.0051 FIRE: 34 22:28:15 -439.784798 0.0046 FIRE: 35 22:28:15 -439.784969 0.0040 FIRE: 36 22:28:15 -439.785123 0.0033 FIRE: 37 22:28:15 -439.785249 0.0032 FIRE: 38 22:28:15 -439.785349 0.0035 FIRE: 39 22:28:15 -439.785422 0.0036 FIRE: 40 22:28:16 -439.785473 0.0032 FIRE: 41 22:28:16 -439.785511 0.0027 FIRE: 42 22:28:16 -439.785535 0.0022 FIRE: 43 22:28:16 -439.785539 0.0022 FIRE: 44 22:28:16 -439.785547 0.0021 FIRE: 45 22:28:16 -439.785558 0.0020 FIRE: 46 22:28:16 -439.785571 0.0018 FIRE: 47 22:28:16 -439.785585 0.0017 FIRE: 48 22:28:16 -439.785599 0.0015 FIRE: 49 22:28:16 -439.785611 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: 1.517979 Iterations: 255 Function evaluations: 507 Current VFE: 1.51797862391 Energy of Supercell: -443.03466884 Unrelaxed Cell Volume: 14314.5886991 Current Relaxed Cell Volume: 14301.3179685 Current Relaxation Volume: 13.2707305862 Current Cell: [[2.42731050e+01 0.00000000e+00 0.00000000e+00] [8.81314119e-05 2.42731053e+01 0.00000000e+00] [2.83092555e-05 4.35185728e-05 2.42731080e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:56 -439.786086 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.517979 Iterations: 285 Function evaluations: 527 Step Time Energy fmax FIRE: 0 22:29:38 -439.786086 0.0010 FIRE: 1 22:29:38 -439.786087 0.0009 FIRE: 2 22:29:38 -439.786088 0.0009 FIRE: 3 22:29:38 -439.786089 0.0008 FIRE: 4 22:29:39 -439.786091 0.0008 FIRE: 5 22:29:39 -439.786093 0.0007 FIRE: 6 22:29:39 -439.786095 0.0006 FIRE: 7 22:29:39 -439.786097 0.0005 FIRE: 8 22:29:39 -439.786099 0.0005 FIRE: 9 22:29:39 -439.786101 0.0004 FIRE: 10 22:29:39 -439.786103 0.0003 FIRE: 11 22:29:39 -439.786104 0.0003 FIRE: 12 22:29:39 -439.786105 0.0003 FIRE: 13 22:29:39 -439.786106 0.0003 FIRE: 14 22:29:39 -439.786106 0.0003 FIRE: 15 22:29:39 -439.786106 0.0003 FIRE: 16 22:29:39 -439.786106 0.0003 FIRE: 17 22:29:39 -439.786106 0.0002 FIRE: 18 22:29:39 -439.786106 0.0002 FIRE: 19 22:29:39 -439.786106 0.0002 Optimization terminated successfully. Current function value: 1.517958 Iterations: 322 Function evaluations: 637 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.51795824589 Vacancy Formation Energy (unrelaxed): 1.73060417516 Unrelaxed Cell Volume: 14314.5886991 Relaxed Cell Volume: 14301.3179685 Relaxation Volume: 13.2707305862 Relaxed Cell Vector: [24.273101264476946, -1.4233021881960673e-06, 24.2731034162191, -1.0660059706764887e-06, -1.3704481979898076e-06, 24.273105481377574] Unrelaxed Cell Vector: [24.28061175348, 0.0, 24.28061175348, 0.0, 0.0, 24.28061175348] Relaxed Cell: [[ 2.42731013e+01 0.00000000e+00 0.00000000e+00] [-1.42330219e-06 2.42731034e+01 0.00000000e+00] [-1.06600597e-06 -1.37044820e-06 2.42731055e+01]] Unrelaxed Cell: [[24.28061175 0. 0. ] [ 0. 24.28061175 0. ] [ 0. 0. 24.28061175]] Supercell Size: 5 Unrelaxed Cell: [[30.35076469 0. 0. ] [ 0. 30.35076469 0. ] [ 0. 0. 30.35076469]] Unrelaxed Cell Vector: [30.35076469185, 0.0, 30.35076469185, 0.0, 0.0, 30.35076469185] Unrelaxed Cell Energy: -865.302087579 Energy of Unrelaxed Cell With Vacancy: -865.302087579 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:29 -861.840879 0.2502 FIRE: 1 22:30:29 -861.848749 0.2447 FIRE: 2 22:30:29 -861.863757 0.2337 FIRE: 3 22:30:29 -861.884520 0.2176 FIRE: 4 22:30:30 -861.909151 0.1967 FIRE: 5 22:30:30 -861.935463 0.1715 FIRE: 6 22:30:30 -861.961208 0.1428 FIRE: 7 22:30:30 -861.984333 0.1111 FIRE: 8 22:30:30 -862.004902 0.0740 FIRE: 9 22:30:30 -862.020121 0.0415 FIRE: 10 22:30:30 -862.027971 0.0445 FIRE: 11 22:30:30 -862.028694 0.0493 FIRE: 12 22:30:30 -862.029181 0.0483 FIRE: 13 22:30:30 -862.030126 0.0465 FIRE: 14 22:30:30 -862.031473 0.0437 FIRE: 15 22:30:30 -862.033145 0.0401 FIRE: 16 22:30:30 -862.035045 0.0357 FIRE: 17 22:30:30 -862.037066 0.0317 FIRE: 18 22:30:31 -862.039097 0.0284 FIRE: 19 22:30:31 -862.041229 0.0245 FIRE: 20 22:30:31 -862.043302 0.0198 FIRE: 21 22:30:31 -862.045112 0.0144 FIRE: 22 22:30:31 -862.046462 0.0101 FIRE: 23 22:30:31 -862.047273 0.0179 FIRE: 24 22:30:31 -862.047686 0.0254 FIRE: 25 22:30:31 -862.048021 0.0303 FIRE: 26 22:30:31 -862.048623 0.0316 FIRE: 27 22:30:31 -862.049684 0.0287 FIRE: 28 22:30:31 -862.051070 0.0212 FIRE: 29 22:30:31 -862.052263 0.0093 FIRE: 30 22:30:31 -862.052625 0.0052 FIRE: 31 22:30:31 -862.052683 0.0049 FIRE: 32 22:30:31 -862.052791 0.0046 FIRE: 33 22:30:32 -862.052937 0.0043 FIRE: 34 22:30:32 -862.053103 0.0039 FIRE: 35 22:30:32 -862.053272 0.0036 FIRE: 36 22:30:32 -862.053429 0.0033 FIRE: 37 22:30:32 -862.053564 0.0031 FIRE: 38 22:30:32 -862.053685 0.0028 FIRE: 39 22:30:32 -862.053788 0.0027 FIRE: 40 22:30:32 -862.053879 0.0027 FIRE: 41 22:30:32 -862.053963 0.0027 FIRE: 42 22:30:32 -862.054036 0.0023 FIRE: 43 22:30:32 -862.054081 0.0015 FIRE: 44 22:30:32 -862.054082 0.0025 FIRE: 45 22:30:32 -862.054087 0.0025 FIRE: 46 22:30:32 -862.054096 0.0024 FIRE: 47 22:30:32 -862.054108 0.0022 FIRE: 48 22:30:32 -862.054123 0.0020 FIRE: 49 22:30:33 -862.054139 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.517092 Iterations: 303 Function evaluations: 584 Current VFE: 1.51709171619 Energy of Supercell: -865.302087579 Unrelaxed Cell Volume: 27958.1810528 Current Relaxed Cell Volume: 27944.9682362 Current Relaxation Volume: 13.2128166837 Current Cell: [[3.03459830e+01 0.00000000e+00 0.00000000e+00] [2.22660416e-05 3.03459861e+01 0.00000000e+00] [7.37034696e-05 8.09558994e-05 3.03459792e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:00 -862.054392 0.0015 FIRE: 1 22:32:00 -862.054393 0.0015 FIRE: 2 22:32:00 -862.054396 0.0015 FIRE: 3 22:32:00 -862.054400 0.0014 FIRE: 4 22:32:00 -862.054406 0.0014 FIRE: 5 22:32:00 -862.054412 0.0013 FIRE: 6 22:32:00 -862.054419 0.0012 FIRE: 7 22:32:00 -862.054427 0.0011 FIRE: 8 22:32:00 -862.054435 0.0010 FIRE: 9 22:32:00 -862.054444 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.517039 Iterations: 232 Function evaluations: 467 Current VFE: 1.51703906996 Energy of Supercell: -865.302087579 Unrelaxed Cell Volume: 27958.1810528 Current Relaxed Cell Volume: 27944.9438076 Current Relaxation Volume: 13.2372452968 Current Cell: [[3.03459712e+01 0.00000000e+00 0.00000000e+00] [4.54131440e-05 3.03459759e+01 0.00000000e+00] [1.11688361e-05 7.02803010e-06 3.03459747e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:05 -862.054444 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.517039 Iterations: 172 Function evaluations: 376 Step Time Energy fmax FIRE: 0 22:34:02 -862.054444 0.0009 FIRE: 1 22:34:02 -862.054445 0.0009 FIRE: 2 22:34:02 -862.054446 0.0009 FIRE: 3 22:34:02 -862.054447 0.0008 FIRE: 4 22:34:03 -862.054450 0.0008 FIRE: 5 22:34:03 -862.054452 0.0008 FIRE: 6 22:34:03 -862.054455 0.0007 FIRE: 7 22:34:03 -862.054458 0.0007 FIRE: 8 22:34:03 -862.054461 0.0007 FIRE: 9 22:34:03 -862.054465 0.0006 FIRE: 10 22:34:03 -862.054470 0.0005 FIRE: 11 22:34:03 -862.054475 0.0004 FIRE: 12 22:34:03 -862.054480 0.0003 FIRE: 13 22:34:03 -862.054486 0.0003 FIRE: 14 22:34:03 -862.054491 0.0003 FIRE: 15 22:34:04 -862.054495 0.0002 FIRE: 16 22:34:04 -862.054499 0.0002 FIRE: 17 22:34:04 -862.054503 0.0002 FIRE: 18 22:34:04 -862.054505 0.0002 FIRE: 19 22:34:04 -862.054506 0.0002 Optimization terminated successfully. Current function value: 1.516977 Iterations: 200 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.51697714989 Vacancy Formation Energy (unrelaxed): 1.73060417516 Unrelaxed Cell Volume: 27958.1810528 Relaxed Cell Volume: 27944.9438076 Relaxation Volume: 13.2372452968 Relaxed Cell Vector: [30.345940604650867, 4.390292561428383e-05, 30.34594230014558, 1.1505773900091837e-05, 7.250673754845583e-06, 30.345941856780147] Unrelaxed Cell Vector: [30.35076469185, 0.0, 30.35076469185, 0.0, 0.0, 30.35076469185] Relaxed Cell: [[3.03459406e+01 0.00000000e+00 0.00000000e+00] [4.39029256e-05 3.03459423e+01 0.00000000e+00] [1.15057739e-05 7.25067375e-06 3.03459419e+01]] Unrelaxed Cell: [[30.35076469 0. 0. ] [ 0. 30.35076469 0. ] [ 0. 0. 30.35076469]] Supercell Size: 6 Unrelaxed Cell: [[36.42091763 0. 0. ] [ 0. 36.42091763 0. ] [ 0. 0. 36.42091763]] Unrelaxed Cell Vector: [36.420917630219996, 0.0, 36.420917630219996, 0.0, 0.0, 36.420917630219996] Unrelaxed Cell Energy: -1495.24200734 Energy of Unrelaxed Cell With Vacancy: -1495.24200734 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:12 -1491.780799 0.2502 FIRE: 1 22:35:12 -1491.788669 0.2447 FIRE: 2 22:35:12 -1491.803677 0.2337 FIRE: 3 22:35:12 -1491.824440 0.2176 FIRE: 4 22:35:12 -1491.849071 0.1967 FIRE: 5 22:35:12 -1491.875382 0.1715 FIRE: 6 22:35:12 -1491.901128 0.1428 FIRE: 7 22:35:12 -1491.924252 0.1111 FIRE: 8 22:35:13 -1491.944820 0.0740 FIRE: 9 22:35:13 -1491.960039 0.0415 FIRE: 10 22:35:13 -1491.967887 0.0445 FIRE: 11 22:35:13 -1491.968610 0.0493 FIRE: 12 22:35:13 -1491.969097 0.0483 FIRE: 13 22:35:13 -1491.970042 0.0465 FIRE: 14 22:35:13 -1491.971391 0.0437 FIRE: 15 22:35:13 -1491.973064 0.0401 FIRE: 16 22:35:13 -1491.974965 0.0357 FIRE: 17 22:35:13 -1491.976988 0.0318 FIRE: 18 22:35:14 -1491.979023 0.0285 FIRE: 19 22:35:14 -1491.981159 0.0245 FIRE: 20 22:35:14 -1491.983237 0.0198 FIRE: 21 22:35:14 -1491.985055 0.0144 FIRE: 22 22:35:14 -1491.986415 0.0101 FIRE: 23 22:35:14 -1491.987239 0.0179 FIRE: 24 22:35:14 -1491.987665 0.0254 FIRE: 25 22:35:14 -1491.988007 0.0303 FIRE: 26 22:35:14 -1491.988606 0.0316 FIRE: 27 22:35:14 -1491.989647 0.0287 FIRE: 28 22:35:15 -1491.990991 0.0211 FIRE: 29 22:35:15 -1491.992127 0.0092 FIRE: 30 22:35:15 -1491.992450 0.0052 FIRE: 31 22:35:15 -1491.992513 0.0050 FIRE: 32 22:35:15 -1491.992631 0.0046 FIRE: 33 22:35:15 -1491.992790 0.0041 FIRE: 34 22:35:15 -1491.992973 0.0037 FIRE: 35 22:35:15 -1491.993161 0.0032 FIRE: 36 22:35:15 -1491.993338 0.0028 FIRE: 37 22:35:15 -1491.993493 0.0028 FIRE: 38 22:35:16 -1491.993635 0.0029 FIRE: 39 22:35:16 -1491.993761 0.0029 FIRE: 40 22:35:16 -1491.993875 0.0028 FIRE: 41 22:35:16 -1491.993985 0.0025 FIRE: 42 22:35:16 -1491.994088 0.0022 FIRE: 43 22:35:16 -1491.994171 0.0017 FIRE: 44 22:35:16 -1491.994218 0.0027 FIRE: 45 22:35:16 -1491.994238 0.0037 FIRE: 46 22:35:16 -1491.994247 0.0036 FIRE: 47 22:35:16 -1491.994265 0.0034 FIRE: 48 22:35:17 -1491.994288 0.0031 FIRE: 49 22:35:17 -1491.994315 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.516925 Iterations: 246 Function evaluations: 491 Current VFE: 1.51692467102 Energy of Supercell: -1495.24200734 Unrelaxed Cell Volume: 48311.7368593 Current Relaxed Cell Volume: 48298.5917423 Current Relaxation Volume: 13.1451170389 Current Cell: [[ 3.64176118e+01 0.00000000e+00 0.00000000e+00] [ 1.10089135e-04 3.64176192e+01 0.00000000e+00] [-1.85422288e-06 1.53463491e-05 3.64176113e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:36:35 -1491.994478 0.0023 FIRE: 1 22:36:35 -1491.994481 0.0022 FIRE: 2 22:36:35 -1491.994486 0.0022 FIRE: 3 22:36:35 -1491.994493 0.0021 FIRE: 4 22:36:35 -1491.994503 0.0020 FIRE: 5 22:36:35 -1491.994513 0.0018 FIRE: 6 22:36:35 -1491.994525 0.0017 FIRE: 7 22:36:35 -1491.994538 0.0015 FIRE: 8 22:36:35 -1491.994553 0.0013 FIRE: 9 22:36:35 -1491.994569 0.0011 FIRE: 10 22:36:35 -1491.994586 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.516817 Iterations: 188 Function evaluations: 395 Current VFE: 1.5168168235 Energy of Supercell: -1495.24200734 Unrelaxed Cell Volume: 48311.7368593 Current Relaxed Cell Volume: 48298.5596641 Current Relaxation Volume: 13.177195197 Current Cell: [[ 3.64176020e+01 0.00000000e+00 0.00000000e+00] [ 2.50339911e-06 3.64176094e+01 0.00000000e+00] [-2.80665319e-06 2.03320898e-05 3.64176066e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:37:18 -1491.994586 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.516817 Iterations: 116 Function evaluations: 288 Step Time Energy fmax FIRE: 0 22:38:42 -1491.994586 0.0010 FIRE: 1 22:38:43 -1491.994587 0.0010 FIRE: 2 22:38:43 -1491.994589 0.0010 FIRE: 3 22:38:43 -1491.994591 0.0009 FIRE: 4 22:38:43 -1491.994594 0.0009 FIRE: 5 22:38:43 -1491.994598 0.0008 FIRE: 6 22:38:43 -1491.994602 0.0008 FIRE: 7 22:38:43 -1491.994606 0.0008 FIRE: 8 22:38:44 -1491.994612 0.0007 FIRE: 9 22:38:44 -1491.994619 0.0007 FIRE: 10 22:38:44 -1491.994626 0.0006 FIRE: 11 22:38:44 -1491.994635 0.0005 FIRE: 12 22:38:44 -1491.994644 0.0004 FIRE: 13 22:38:44 -1491.994654 0.0004 FIRE: 14 22:38:44 -1491.994664 0.0004 FIRE: 15 22:38:44 -1491.994675 0.0004 FIRE: 16 22:38:45 -1491.994686 0.0003 FIRE: 17 22:38:45 -1491.994696 0.0003 FIRE: 18 22:38:45 -1491.994706 0.0002 FIRE: 19 22:38:45 -1491.994713 0.0002 Optimization terminated successfully. Current function value: 1.516685 Iterations: 179 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.51668521284 Vacancy Formation Energy (unrelaxed): 1.73060417515 Unrelaxed Cell Volume: 48311.7368593 Relaxed Cell Volume: 48298.5596641 Relaxation Volume: 13.177195197 Relaxed Cell Vector: [36.417578399781895, 2.5439742192962967e-06, 36.41757866450463, -2.8378441776344453e-06, 2.0321946905742453e-05, 36.4175752053386] Unrelaxed Cell Vector: [36.420917630219996, 0.0, 36.420917630219996, 0.0, 0.0, 36.420917630219996] Relaxed Cell: [[ 3.64175784e+01 0.00000000e+00 0.00000000e+00] [ 2.54397422e-06 3.64175787e+01 0.00000000e+00] [-2.83784418e-06 2.03219469e-05 3.64175752e+01]] Unrelaxed Cell: [[36.42091763 0. 0. ] [ 0. 36.42091763 0. ] [ 0. 0. 36.42091763]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.730604175155122, 1.7306041751633074, 1.7306041751510293] Formation Energy By Size: [1.517958245889929, 1.5169771498860882, 1.5166852128418213] Relaxation Volume By Size: [13.270730586182253, 13.23724529676474, 13.177195197014953] [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: [1.73060418 1.73060418] Fitting Results: (array([ 1.73060418e+00, -1.07355202e-09]), 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: [1.51795825 1.51697715] Fitting Results: (array([1.5159478 , 0.12866833]), 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: [13.27073059 13.2372453 ] Fitting Results: (array([13.20211319, 4.39151337]), 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: [1.73060418 1.73060418] Fitting Results: (array([1.73060418e+00, 3.64286641e-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: [1.51697715 1.51668521] Fitting Results: (array([1.5162842 , 0.08661868]), 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: [13.2372453 13.1771952] Fitting Results: (array([13.0947088 , 17.81706256]), 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: [1.73060418 1.73060418 1.73060418] Fitting Results: (array([1.73060418e+00, 1.25808180e-10]), array([7.71662921e-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: [1.51795825 1.51697715 1.51668521] Fitting Results: (array([1.51609575, 0.11797519]), array([6.13333661e-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: [13.27073059 13.2372453 13.1771952 ] Fitting Results: (array([13.15487555, 7.80560281]), array([0.00062522]), 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: [1.73060418 1.73060418 1.73060418] Fitting Results: (array([ 1.73060418e+00, 2.40990902e-08, -8.32268134e-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: [1.51795825 1.51697715 1.51668521] Fitting Results: (array([ 1.51655599, -0.09575313, 0.74198965]), 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: [13.27073059 13.2372453 13.1771952 ] Fitting Results: (array([ 13.00793174, 76.04446963, -236.90137301]), 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: [1.73060418 1.73060418 1.73060418] Fitting Results: (array([ 1.73060418e+00, 1.27790362e-08, -1.60877945e-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: [1.51795825 1.51697715 1.51668521] Fitting Results: (array([1.51647684, 0.00516823, 1.43427059]), 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: [13.27073059 13.2372453 13.1771952 ] Fitting Results: (array([ 13.03320391, 43.82244588, -457.93181981]), 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: [1.73060418 1.73060418 1.73060418] Fitting Results: (array([ 1.73060418e+00, 9.06059554e-09, -4.28961076e-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: [1.51795825 1.51697715 1.51668521] Fitting Results: (array([1.51642584, 0.03831913, 3.82430455]), 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: [13.27073059 13.2372453 13.1771952 ] Fitting Results: (array([ 13.04948589, 33.23807234, -1221.01836906]), 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([1.7306041751718944, 1.7306041751341639]) list([1.7306041751553005]) list([1.7306041751036783]) list([1.7306041751125565]) list([1.7306041751182755])] Formation Energy Fits By Size: [list([1.5159478032591067, 1.516284200418378]) list([1.5160957544351676]) list([1.5165559915007023]) list([1.516476837494436]) list([1.5164258413275435])] Relaxation Volume Fits By Size: [list([13.202113189834886, 13.094708796259754]) list([13.154875554481707]) list([13.00793173655004]) list([13.033203912036228]) list([13.049485893701792])] [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" 1.7306041751341639 "source-unit" "eV" "source-std-uncert-value" 0.00013161065430722726 } "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" 6.07015293837 "source-unit" "angstrom" } "host-b" { "source-value" 6.07015293837 "source-unit" "angstrom" } "host-c" { "source-value" 6.07015293837 "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" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.730604175155945 "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" 6.07015293837 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.07015293837 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.07015293837 "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" [ "Sr" ] } } { "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" 1.516284200418378 "source-unit" "eV" "source-std-uncert-value" 0.0003019797290517176 } "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" 6.07015293837 "source-unit" "angstrom" } "host-b" { "source-value" 6.07015293837 "source-unit" "angstrom" } "host-c" { "source-value" 6.07015293837 "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" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.730604175155945 "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" 6.07015293837 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.07015293837 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.07015293837 "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" [ "Sr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 13.094708796259754 "source-unit" "angstrom^3" "source-std-uncert-value" 0.14308825910195794 } "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" 6.07015293837 "source-unit" "angstrom" } "host-b" { "source-value" 6.07015293837 "source-unit" "angstrom" } "host-c" { "source-value" 6.07015293837 "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" [ "Sr" ] } } ]