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_MedCutoff_Sr__MO_964297938209_001 [6.083469405770001] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[24.33387762 0. 0. ] [ 0. 24.33387762 0. ] [ 0. 0. 24.33387762]] Unrelaxed Cell Vector: [24.333877623080003, 0.0, 24.333877623080003, 0.0, 0.0, 24.333877623080003] Unrelaxed Cell Energy: -437.65941507 Energy of Unrelaxed Cell With Vacancy: -437.65941507 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:36 -434.240201 0.2442 FIRE: 1 22:28:36 -434.247713 0.2389 FIRE: 2 22:28:36 -434.262049 0.2283 FIRE: 3 22:28:36 -434.281907 0.2128 FIRE: 4 22:28:36 -434.305507 0.1927 FIRE: 5 22:28:36 -434.330782 0.1685 FIRE: 6 22:28:36 -434.355602 0.1408 FIRE: 7 22:28:36 -434.378006 0.1103 FIRE: 8 22:28:36 -434.398084 0.0745 FIRE: 9 22:28:36 -434.413220 0.0401 FIRE: 10 22:28:36 -434.421368 0.0433 FIRE: 11 22:28:36 -434.422558 0.0450 FIRE: 12 22:28:36 -434.423004 0.0442 FIRE: 13 22:28:36 -434.423871 0.0424 FIRE: 14 22:28:36 -434.425110 0.0399 FIRE: 15 22:28:36 -434.426650 0.0367 FIRE: 16 22:28:36 -434.428406 0.0343 FIRE: 17 22:28:36 -434.430282 0.0315 FIRE: 18 22:28:37 -434.432179 0.0284 FIRE: 19 22:28:37 -434.434188 0.0246 FIRE: 20 22:28:37 -434.436171 0.0201 FIRE: 21 22:28:37 -434.437949 0.0150 FIRE: 22 22:28:37 -434.439345 0.0098 FIRE: 23 22:28:37 -434.440279 0.0170 FIRE: 24 22:28:37 -434.440853 0.0240 FIRE: 25 22:28:37 -434.441329 0.0286 FIRE: 26 22:28:37 -434.441992 0.0298 FIRE: 27 22:28:37 -434.442982 0.0270 FIRE: 28 22:28:37 -434.444141 0.0198 FIRE: 29 22:28:37 -434.444973 0.0084 FIRE: 30 22:28:37 -434.444943 0.0056 FIRE: 31 22:28:37 -434.444999 0.0054 FIRE: 32 22:28:37 -434.445103 0.0051 FIRE: 33 22:28:37 -434.445244 0.0047 FIRE: 34 22:28:37 -434.445403 0.0043 FIRE: 35 22:28:37 -434.445565 0.0037 FIRE: 36 22:28:37 -434.445712 0.0031 FIRE: 37 22:28:37 -434.445835 0.0032 FIRE: 38 22:28:37 -434.445938 0.0035 FIRE: 39 22:28:37 -434.446017 0.0035 FIRE: 40 22:28:37 -434.446074 0.0031 FIRE: 41 22:28:37 -434.446116 0.0025 FIRE: 42 22:28:37 -434.446143 0.0020 FIRE: 43 22:28:37 -434.446146 0.0019 FIRE: 44 22:28:37 -434.446153 0.0019 FIRE: 45 22:28:37 -434.446162 0.0018 FIRE: 46 22:28:37 -434.446173 0.0017 FIRE: 47 22:28:37 -434.446185 0.0015 FIRE: 48 22:28:37 -434.446197 0.0013 FIRE: 49 22:28:37 -434.446207 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.503062 Iterations: 225 Function evaluations: 455 Current VFE: 1.50306158217 Energy of Supercell: -437.65941507 Unrelaxed Cell Volume: 14409.0038987 Current Relaxed Cell Volume: 14394.4330281 Current Relaxation Volume: 14.5708705758 Current Cell: [[ 2.43256745e+01 0.00000000e+00 0.00000000e+00] [ 1.14049060e-04 2.43256707e+01 0.00000000e+00] [ 1.46299162e-05 -1.25772574e-05 2.43256722e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:03 -434.446746 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.503062 Iterations: 198 Function evaluations: 411 Step Time Energy fmax FIRE: 0 22:29:27 -434.446746 0.0009 FIRE: 1 22:29:27 -434.446747 0.0009 FIRE: 2 22:29:27 -434.446748 0.0008 FIRE: 3 22:29:27 -434.446749 0.0008 FIRE: 4 22:29:27 -434.446751 0.0007 FIRE: 5 22:29:27 -434.446753 0.0007 FIRE: 6 22:29:27 -434.446755 0.0006 FIRE: 7 22:29:27 -434.446756 0.0005 FIRE: 8 22:29:27 -434.446759 0.0005 FIRE: 9 22:29:27 -434.446761 0.0004 FIRE: 10 22:29:27 -434.446763 0.0004 FIRE: 11 22:29:27 -434.446765 0.0003 FIRE: 12 22:29:27 -434.446766 0.0003 FIRE: 13 22:29:27 -434.446767 0.0003 FIRE: 14 22:29:27 -434.446767 0.0004 FIRE: 15 22:29:27 -434.446767 0.0003 FIRE: 16 22:29:27 -434.446768 0.0003 FIRE: 17 22:29:27 -434.446768 0.0003 FIRE: 18 22:29:27 -434.446768 0.0003 FIRE: 19 22:29:27 -434.446768 0.0003 Optimization terminated successfully. Current function value: 1.503040 Iterations: 253 Function evaluations: 535 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.50303990322 Vacancy Formation Energy (unrelaxed): 1.70960709012 Unrelaxed Cell Volume: 14409.0038987 Relaxed Cell Volume: 14394.4330281 Relaxation Volume: 14.5708705758 Relaxed Cell Vector: [24.325660569730402, -5.324108708705756e-07, 24.325657409950907, 1.8290796584743253e-05, -1.582038539648175e-05, 24.325662229873487] Unrelaxed Cell Vector: [24.333877623080003, 0.0, 24.333877623080003, 0.0, 0.0, 24.333877623080003] Relaxed Cell: [[ 2.43256606e+01 0.00000000e+00 0.00000000e+00] [-5.32410871e-07 2.43256574e+01 0.00000000e+00] [ 1.82907966e-05 -1.58203854e-05 2.43256622e+01]] Unrelaxed Cell: [[24.33387762 0. 0. ] [ 0. 24.33387762 0. ] [ 0. 0. 24.33387762]] Supercell Size: 5 Unrelaxed Cell: [[30.41734703 0. 0. ] [ 0. 30.41734703 0. ] [ 0. 0. 30.41734703]] Unrelaxed Cell Vector: [30.417347028850003, 0.0, 30.417347028850003, 0.0, 0.0, 30.417347028850003] Unrelaxed Cell Energy: -854.803545058 Energy of Unrelaxed Cell With Vacancy: -854.803545058 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:58 -851.384331 0.2442 FIRE: 1 22:29:58 -851.391843 0.2389 FIRE: 2 22:29:58 -851.406179 0.2283 FIRE: 3 22:29:59 -851.426038 0.2128 FIRE: 4 22:29:59 -851.449639 0.1927 FIRE: 5 22:29:59 -851.474916 0.1685 FIRE: 6 22:29:59 -851.499739 0.1408 FIRE: 7 22:29:59 -851.522150 0.1103 FIRE: 8 22:29:59 -851.542241 0.0745 FIRE: 9 22:29:59 -851.557403 0.0401 FIRE: 10 22:29:59 -851.565601 0.0434 FIRE: 11 22:29:59 -851.566876 0.0450 FIRE: 12 22:29:59 -851.567324 0.0441 FIRE: 13 22:29:59 -851.568195 0.0424 FIRE: 14 22:29:59 -851.569438 0.0398 FIRE: 15 22:29:59 -851.570984 0.0367 FIRE: 16 22:29:59 -851.572745 0.0343 FIRE: 17 22:29:59 -851.574625 0.0315 FIRE: 18 22:29:59 -851.576525 0.0284 FIRE: 19 22:29:59 -851.578534 0.0246 FIRE: 20 22:29:59 -851.580511 0.0201 FIRE: 21 22:30:00 -851.582272 0.0149 FIRE: 22 22:30:00 -851.583638 0.0097 FIRE: 23 22:30:00 -851.584524 0.0170 FIRE: 24 22:30:00 -851.585042 0.0240 FIRE: 25 22:30:00 -851.585468 0.0286 FIRE: 26 22:30:00 -851.586113 0.0298 FIRE: 27 22:30:00 -851.587153 0.0270 FIRE: 28 22:30:00 -851.588466 0.0198 FIRE: 29 22:30:00 -851.589577 0.0085 FIRE: 30 22:30:00 -851.589900 0.0053 FIRE: 31 22:30:00 -851.589954 0.0051 FIRE: 32 22:30:00 -851.590056 0.0047 FIRE: 33 22:30:00 -851.590193 0.0043 FIRE: 34 22:30:00 -851.590350 0.0039 FIRE: 35 22:30:00 -851.590513 0.0035 FIRE: 36 22:30:00 -851.590666 0.0032 FIRE: 37 22:30:00 -851.590801 0.0030 FIRE: 38 22:30:00 -851.590924 0.0028 FIRE: 39 22:30:00 -851.591032 0.0027 FIRE: 40 22:30:00 -851.591128 0.0025 FIRE: 41 22:30:01 -851.591214 0.0026 FIRE: 42 22:30:01 -851.591288 0.0022 FIRE: 43 22:30:01 -851.591332 0.0014 FIRE: 44 22:30:01 -851.591333 0.0026 FIRE: 45 22:30:01 -851.591337 0.0025 FIRE: 46 22:30:01 -851.591346 0.0024 FIRE: 47 22:30:01 -851.591357 0.0022 FIRE: 48 22:30:01 -851.591372 0.0020 FIRE: 49 22:30:01 -851.591387 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: 1.502270 Iterations: 242 Function evaluations: 482 Current VFE: 1.50226996085 Energy of Supercell: -854.803545058 Unrelaxed Cell Volume: 28142.5857396 Current Relaxed Cell Volume: 28128.5707106 Current Relaxation Volume: 14.0150290351 Current Cell: [[3.04122972e+01 0.00000000e+00 0.00000000e+00] [4.02669077e-05 3.04123003e+01 0.00000000e+00] [7.87271323e-05 3.78148622e-05 3.04122932e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:55 -851.591668 0.0016 FIRE: 1 22:30:55 -851.591669 0.0015 FIRE: 2 22:30:55 -851.591672 0.0015 FIRE: 3 22:30:55 -851.591677 0.0015 FIRE: 4 22:30:55 -851.591682 0.0014 FIRE: 5 22:30:55 -851.591688 0.0013 FIRE: 6 22:30:55 -851.591695 0.0012 FIRE: 7 22:30:55 -851.591703 0.0011 FIRE: 8 22:30:55 -851.591711 0.0010 FIRE: 9 22:30:55 -851.591720 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502218 Iterations: 222 Function evaluations: 451 Current VFE: 1.50221762834 Energy of Supercell: -854.803545058 Unrelaxed Cell Volume: 28142.5857396 Current Relaxed Cell Volume: 28128.5444556 Current Relaxation Volume: 14.0412840106 Current Cell: [[3.04122860e+01 0.00000000e+00 0.00000000e+00] [2.26548059e-05 3.04122883e+01 0.00000000e+00] [1.28844075e-05 6.05296865e-05 3.04122880e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:48 -851.591720 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502218 Iterations: 215 Function evaluations: 437 Step Time Energy fmax FIRE: 0 22:32:38 -851.591720 0.0009 FIRE: 1 22:32:38 -851.591721 0.0009 FIRE: 2 22:32:38 -851.591722 0.0009 FIRE: 3 22:32:38 -851.591724 0.0008 FIRE: 4 22:32:38 -851.591726 0.0008 FIRE: 5 22:32:38 -851.591728 0.0008 FIRE: 6 22:32:38 -851.591731 0.0008 FIRE: 7 22:32:39 -851.591734 0.0007 FIRE: 8 22:32:39 -851.591737 0.0007 FIRE: 9 22:32:39 -851.591742 0.0006 FIRE: 10 22:32:39 -851.591746 0.0005 FIRE: 11 22:32:39 -851.591751 0.0004 FIRE: 12 22:32:39 -851.591757 0.0003 FIRE: 13 22:32:39 -851.591762 0.0003 FIRE: 14 22:32:39 -851.591767 0.0003 FIRE: 15 22:32:39 -851.591772 0.0002 FIRE: 16 22:32:39 -851.591776 0.0002 FIRE: 17 22:32:39 -851.591780 0.0002 FIRE: 18 22:32:39 -851.591782 0.0002 FIRE: 19 22:32:39 -851.591783 0.0002 Optimization terminated successfully. Current function value: 1.502155 Iterations: 252 Function evaluations: 542 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.50215461117 Vacancy Formation Energy (unrelaxed): 1.70960709012 Unrelaxed Cell Volume: 28142.5857396 Relaxed Cell Volume: 28128.5444556 Relaxation Volume: 14.0412840106 Relaxed Cell Vector: [30.412254340879542, 3.61550025051139e-05, 30.4122545678902, 1.514973694502957e-05, 9.350005795505469e-06, 30.41225529938164] Unrelaxed Cell Vector: [30.417347028850003, 0.0, 30.417347028850003, 0.0, 0.0, 30.417347028850003] Relaxed Cell: [[3.04122543e+01 0.00000000e+00 0.00000000e+00] [3.61550025e-05 3.04122546e+01 0.00000000e+00] [1.51497369e-05 9.35000580e-06 3.04122553e+01]] Unrelaxed Cell: [[30.41734703 0. 0. ] [ 0. 30.41734703 0. ] [ 0. 0. 30.41734703]] Supercell Size: 6 Unrelaxed Cell: [[36.50081643 0. 0. ] [ 0. 36.50081643 0. ] [ 0. 0. 36.50081643]] Unrelaxed Cell Vector: [36.500816434620006, 0.0, 36.500816434620006, 0.0, 0.0, 36.500816434620006] Unrelaxed Cell Energy: -1477.10052586 Energy of Unrelaxed Cell With Vacancy: -1477.10052586 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:42 -1473.681312 0.2442 FIRE: 1 22:33:42 -1473.688824 0.2389 FIRE: 2 22:33:42 -1473.703160 0.2283 FIRE: 3 22:33:42 -1473.723019 0.2128 FIRE: 4 22:33:42 -1473.746619 0.1927 FIRE: 5 22:33:42 -1473.771897 0.1685 FIRE: 6 22:33:42 -1473.796720 0.1408 FIRE: 7 22:33:43 -1473.819130 0.1103 FIRE: 8 22:33:43 -1473.839220 0.0745 FIRE: 9 22:33:43 -1473.854381 0.0401 FIRE: 10 22:33:43 -1473.862576 0.0434 FIRE: 11 22:33:43 -1473.863848 0.0450 FIRE: 12 22:33:43 -1473.864297 0.0441 FIRE: 13 22:33:43 -1473.865168 0.0424 FIRE: 14 22:33:43 -1473.866412 0.0398 FIRE: 15 22:33:43 -1473.867958 0.0367 FIRE: 16 22:33:43 -1473.869720 0.0343 FIRE: 17 22:33:44 -1473.871602 0.0315 FIRE: 18 22:33:44 -1473.873504 0.0284 FIRE: 19 22:33:44 -1473.875516 0.0246 FIRE: 20 22:33:44 -1473.877498 0.0201 FIRE: 21 22:33:44 -1473.879266 0.0149 FIRE: 22 22:33:44 -1473.880641 0.0097 FIRE: 23 22:33:44 -1473.881540 0.0170 FIRE: 24 22:33:44 -1473.882070 0.0240 FIRE: 25 22:33:44 -1473.882505 0.0286 FIRE: 26 22:33:44 -1473.883150 0.0298 FIRE: 27 22:33:44 -1473.884174 0.0270 FIRE: 28 22:33:44 -1473.885450 0.0198 FIRE: 29 22:33:44 -1473.886507 0.0084 FIRE: 30 22:33:44 -1473.886788 0.0053 FIRE: 31 22:33:44 -1473.886846 0.0051 FIRE: 32 22:33:44 -1473.886956 0.0047 FIRE: 33 22:33:45 -1473.887105 0.0042 FIRE: 34 22:33:45 -1473.887277 0.0038 FIRE: 35 22:33:45 -1473.887456 0.0033 FIRE: 36 22:33:45 -1473.887627 0.0028 FIRE: 37 22:33:45 -1473.887780 0.0028 FIRE: 38 22:33:45 -1473.887922 0.0029 FIRE: 39 22:33:45 -1473.888052 0.0028 FIRE: 40 22:33:45 -1473.888169 0.0026 FIRE: 41 22:33:45 -1473.888281 0.0024 FIRE: 42 22:33:45 -1473.888383 0.0021 FIRE: 43 22:33:45 -1473.888463 0.0016 FIRE: 44 22:33:45 -1473.888507 0.0027 FIRE: 45 22:33:45 -1473.888525 0.0037 FIRE: 46 22:33:45 -1473.888533 0.0036 FIRE: 47 22:33:46 -1473.888550 0.0034 FIRE: 48 22:33:46 -1473.888572 0.0031 FIRE: 49 22:33:46 -1473.888598 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: 1.502140 Iterations: 356 Function evaluations: 653 Current VFE: 1.50214028641 Energy of Supercell: -1477.10052586 Unrelaxed Cell Volume: 48630.3881581 Current Relaxed Cell Volume: 48616.4060597 Current Relaxation Volume: 13.9820983252 Current Cell: [[3.64973228e+01 0.00000000e+00 0.00000000e+00] [3.21587714e-05 3.64973178e+01 0.00000000e+00] [1.80344072e-05 6.17480187e-05 3.64973131e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:37 -1473.888778 0.0023 FIRE: 1 22:35:37 -1473.888781 0.0023 FIRE: 2 22:35:37 -1473.888786 0.0022 FIRE: 3 22:35:37 -1473.888793 0.0021 FIRE: 4 22:35:37 -1473.888802 0.0020 FIRE: 5 22:35:37 -1473.888813 0.0019 FIRE: 6 22:35:37 -1473.888825 0.0017 FIRE: 7 22:35:37 -1473.888838 0.0016 FIRE: 8 22:35:37 -1473.888853 0.0014 FIRE: 9 22:35:38 -1473.888869 0.0011 FIRE: 10 22:35:38 -1473.888886 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502033 Iterations: 222 Function evaluations: 446 Current VFE: 1.50203250926 Energy of Supercell: -1477.10052586 Unrelaxed Cell Volume: 48630.3881581 Current Relaxed Cell Volume: 48616.3685693 Current Relaxation Volume: 14.0195887477 Current Cell: [[ 3.64973061e+01 0.00000000e+00 0.00000000e+00] [ 1.94995704e-05 3.64973079e+01 0.00000000e+00] [ 2.34212799e-05 -4.26570244e-06 3.64973116e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:36:37 -1473.888886 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502033 Iterations: 116 Function evaluations: 288 Step Time Energy fmax FIRE: 0 22:37:47 -1473.888886 0.0010 FIRE: 1 22:37:47 -1473.888887 0.0010 FIRE: 2 22:37:48 -1473.888889 0.0010 FIRE: 3 22:37:48 -1473.888891 0.0009 FIRE: 4 22:37:48 -1473.888894 0.0009 FIRE: 5 22:37:48 -1473.888898 0.0008 FIRE: 6 22:37:49 -1473.888902 0.0008 FIRE: 7 22:37:49 -1473.888906 0.0008 FIRE: 8 22:37:49 -1473.888912 0.0007 FIRE: 9 22:37:49 -1473.888918 0.0007 FIRE: 10 22:37:49 -1473.888926 0.0006 FIRE: 11 22:37:50 -1473.888934 0.0005 FIRE: 12 22:37:50 -1473.888944 0.0004 FIRE: 13 22:37:50 -1473.888954 0.0004 FIRE: 14 22:37:50 -1473.888964 0.0004 FIRE: 15 22:37:51 -1473.888975 0.0004 FIRE: 16 22:37:51 -1473.888985 0.0003 FIRE: 17 22:37:51 -1473.888995 0.0003 FIRE: 18 22:37:51 -1473.889005 0.0002 FIRE: 19 22:37:51 -1473.889013 0.0002 Optimization terminated successfully. Current function value: 1.501901 Iterations: 213 Function evaluations: 481 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.50190126366 Vacancy Formation Energy (unrelaxed): 1.70960709012 Unrelaxed Cell Volume: 48630.3881581 Relaxed Cell Volume: 48616.3685693 Relaxation Volume: 14.0195887477 Relaxed Cell Vector: [36.49728171274883, 1.9710329199812144e-05, 36.497277204494615, 2.320937443516989e-05, -4.382216858464091e-06, 36.497280266946454] Unrelaxed Cell Vector: [36.500816434620006, 0.0, 36.500816434620006, 0.0, 0.0, 36.500816434620006] Relaxed Cell: [[ 3.64972817e+01 0.00000000e+00 0.00000000e+00] [ 1.97103292e-05 3.64972772e+01 0.00000000e+00] [ 2.32093744e-05 -4.38221686e-06 3.64972803e+01]] Unrelaxed Cell: [[36.50081643 0. 0. ] [ 0. 36.50081643 0. ] [ 0. 0. 36.50081643]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.709607090118027, 1.7096070901153553, 1.709607090119789] Formation Energy By Size: [1.5030399032175978, 1.5021546111705675, 1.5019012636569187] Relaxation Volume By Size: [14.570870575793379, 14.041284010618256, 14.019588747680245] [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: [1.70960709 1.70960709] Fitting Results: (array([1.70960709e+00, 3.50382852e-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: [1.5030399 1.50215461] Fitting Results: (array([1.50122578, 0.11610388]), 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: [14.57087058 14.04128401] Fitting Results: (array([13.4856522 , 69.45397576]), 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: [1.70960709 1.70960709] Fitting Results: (array([ 1.70960709e+00, -1.31556494e-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: [1.50215461 1.50190126] Fitting Results: (array([1.50155326, 0.07516904]), 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: [14.04128401 14.01958875] Fitting Results: (array([13.98978756, 6.43705604]), 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: [1.70960709 1.70960709 1.70960709] Fitting Results: (array([ 1.70960709e+00, -7.32333131e-11]), array([9.62685643e-24]), 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: [1.5030399 1.50215461 1.50190126] Fitting Results: (array([1.50136981, 0.10569423]), array([5.81243581e-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: [14.57087058 14.04128401 14.01958875] Fitting Results: (array([13.70737649, 53.42890316]), array([0.01377484]), 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: [1.70960709 1.70960709 1.70960709] Fitting Results: (array([ 1.70960709e+00, -8.54074736e-09, 2.93962341e-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: [1.5030399 1.50215461 1.50190126] Fitting Results: (array([ 1.50181784, -0.10236777, 0.72231816]), 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: [14.57087058 14.04128401 14.01958875] Fitting Results: (array([ 14.39710222, -266.87108078, 1111.96902163]), 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: [1.70960709 1.70960709 1.70960709] Fitting Results: (array([ 1.70960709e+00, -4.54243302e-09, 5.68231025e-08]), 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: [1.5030399 1.50215461 1.50190126] Fitting Results: (array([ 1.50174079, -0.00412202, 1.39624548]), 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: [14.57087058 14.04128401 14.01958875] Fitting Results: (array([ 14.27847954, -115.62716116, 2149.44299893]), 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: [1.70960709 1.70960709 1.70960709] Fitting Results: (array([ 1.70960709e+00, -3.22905643e-09, 1.51511751e-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: [1.5030399 1.50215461 1.50190126] Fitting Results: (array([1.50169114, 0.02815 , 3.72291529]), 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: [14.57087058 14.04128401 14.01958875] Fitting Results: (array([ 14.20205508, -65.94616797, 5731.22301491]), 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([1.7096070901125509, 1.70960709012588]) list([1.7096070901184133]) list([1.7096070901366485]) list([1.7096070901335123]) list([1.7096070901314908])] Formation Energy Fits By Size: [list([1.5012257801704036, 1.501553258830478]) list([1.5013698088922804]) list([1.5018178442379548]) list([1.5017407887480456]) list([1.5016911445820875])] Relaxation Volume Fits By Size: [list([13.48565220453287, 13.989787562325839]) list([13.70737648793856]) list([14.397102222264529]) list([14.278479540204298]) list([14.20205508139655])] [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" 1.70960709012588 "source-unit" "eV" "source-std-uncert-value" 0.0001312456074629158 } "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" 6.083469405770001 "source-unit" "angstrom" } "host-b" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "host-c" { "source-value" 6.083469405770001 "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" 1.7096070901178904 "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" 6.083469405770001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.083469405770001 "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" 1.501553258830478 "source-unit" "eV" "source-std-uncert-value" 0.00029534868770311463 } "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" 6.083469405770001 "source-unit" "angstrom" } "host-b" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "host-c" { "source-value" 6.083469405770001 "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" 1.7096070901178904 "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" 6.083469405770001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.083469405770001 "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" 13.989787562325839 "source-unit" "angstrom^3" "source-std-uncert-value" 0.423239401036235 } "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" 6.083469405770001 "source-unit" "angstrom" } "host-b" { "source-value" 6.083469405770001 "source-unit" "angstrom" } "host-c" { "source-value" 6.083469405770001 "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" ] } } ]