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 Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_004 [6.083469396829612] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[24.33387759 0. 0. ] [ 0. 24.33387759 0. ] [ 0. 0. 24.33387759]] Unrelaxed Cell Vector: [24.333877587318447, 0.0, 24.333877587318447, 0.0, 0.0, 24.333877587318447] Unrelaxed Cell Energy: -437.65941507030476 Energy of Unrelaxed Cell With Vacancy: -437.65941507030476 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:55 -434.240201* 0.2442 FIRE: 1 13:48:55 -434.247713* 0.2389 FIRE: 2 13:48:55 -434.262049* 0.2283 FIRE: 3 13:48:55 -434.281907* 0.2128 FIRE: 4 13:48:55 -434.305507* 0.1927 FIRE: 5 13:48:55 -434.330782* 0.1685 FIRE: 6 13:48:55 -434.355602* 0.1408 FIRE: 7 13:48:55 -434.378006* 0.1103 FIRE: 8 13:48:55 -434.398084* 0.0745 FIRE: 9 13:48:55 -434.413220* 0.0401 FIRE: 10 13:48:55 -434.421368* 0.0433 FIRE: 11 13:48:55 -434.422558* 0.0450 FIRE: 12 13:48:55 -434.423004* 0.0442 FIRE: 13 13:48:55 -434.423871* 0.0424 FIRE: 14 13:48:55 -434.425110* 0.0399 FIRE: 15 13:48:55 -434.426650* 0.0367 FIRE: 16 13:48:55 -434.428406* 0.0343 FIRE: 17 13:48:55 -434.430282* 0.0315 FIRE: 18 13:48:55 -434.432179* 0.0284 FIRE: 19 13:48:56 -434.434188* 0.0246 FIRE: 20 13:48:56 -434.436171* 0.0201 FIRE: 21 13:48:56 -434.437949* 0.0150 FIRE: 22 13:48:56 -434.439345* 0.0098 FIRE: 23 13:48:56 -434.440279* 0.0170 FIRE: 24 13:48:56 -434.440853* 0.0240 FIRE: 25 13:48:56 -434.441329* 0.0286 FIRE: 26 13:48:56 -434.441992* 0.0298 FIRE: 27 13:48:56 -434.442982* 0.0270 FIRE: 28 13:48:56 -434.444141* 0.0198 FIRE: 29 13:48:56 -434.444973* 0.0084 FIRE: 30 13:48:56 -434.444943* 0.0056 FIRE: 31 13:48:56 -434.444999* 0.0054 FIRE: 32 13:48:56 -434.445103* 0.0051 FIRE: 33 13:48:56 -434.445244* 0.0047 FIRE: 34 13:48:56 -434.445403* 0.0043 FIRE: 35 13:48:56 -434.445565* 0.0037 FIRE: 36 13:48:56 -434.445712* 0.0031 FIRE: 37 13:48:56 -434.445835* 0.0032 FIRE: 38 13:48:56 -434.445938* 0.0035 FIRE: 39 13:48:56 -434.446017* 0.0035 FIRE: 40 13:48:56 -434.446074* 0.0031 FIRE: 41 13:48:56 -434.446116* 0.0025 FIRE: 42 13:48:56 -434.446143* 0.0020 FIRE: 43 13:48:56 -434.446146* 0.0019 FIRE: 44 13:48:56 -434.446153* 0.0019 FIRE: 45 13:48:56 -434.446162* 0.0018 FIRE: 46 13:48:56 -434.446173* 0.0017 FIRE: 47 13:48:56 -434.446185* 0.0015 FIRE: 48 13:48:56 -434.446197* 0.0013 FIRE: 49 13:48:56 -434.446207* 0.0011 FIRE: 50 13:48:56 -434.446216* 0.0009 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: 370 Function evaluations: 666 Current VFE: 1.5030615716084412 Energy of Supercell: -437.65941507030476 Unrelaxed Cell Volume: 14409.003835156263 Current Relaxed Cell Volume: 14394.433443218297 Current Relaxation Volume: 14.570391937966633 Current Cell: [[ 2.43256731e+01 0.00000000e+00 0.00000000e+00] [-5.61634089e-06 2.43256716e+01 0.00000000e+00] [ 4.89509137e-07 -7.23667402e-06 2.43256733e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:05 -434.446746* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.503062 Iterations: 126 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:09 -434.446746* 0.0009 FIRE: 1 13:49:09 -434.446747* 0.0009 FIRE: 2 13:49:09 -434.446748* 0.0008 FIRE: 3 13:49:09 -434.446749* 0.0008 FIRE: 4 13:49:09 -434.446751* 0.0007 FIRE: 5 13:49:09 -434.446753* 0.0007 FIRE: 6 13:49:09 -434.446755* 0.0006 FIRE: 7 13:49:09 -434.446756* 0.0005 FIRE: 8 13:49:09 -434.446759* 0.0005 FIRE: 9 13:49:09 -434.446761* 0.0004 FIRE: 10 13:49:09 -434.446763* 0.0004 FIRE: 11 13:49:09 -434.446765* 0.0003 FIRE: 12 13:49:09 -434.446766* 0.0003 FIRE: 13 13:49:09 -434.446767* 0.0003 FIRE: 14 13:49:09 -434.446767* 0.0004 FIRE: 15 13:49:09 -434.446767* 0.0003 FIRE: 16 13:49:09 -434.446768* 0.0003 FIRE: 17 13:49:09 -434.446768* 0.0003 FIRE: 18 13:49:09 -434.446768* 0.0003 FIRE: 19 13:49:09 -434.446768* 0.0003 FIRE: 20 13:49:09 -434.446768* 0.0002 Optimization terminated successfully. Current function value: 1.503040 Iterations: 213 Function evaluations: 473 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5030399030310946 Vacancy Formation Energy (unrelaxed): 1.7096070901192206 Unrelaxed Cell Volume: 14409.003835156263 Relaxed Cell Volume: 14394.433443218297 Relaxation Volume: 14.570391937966633 Relaxed Cell Vector: [24.32566083416731, -5.783743634108887e-06, 24.32565905922739, 4.960200274008708e-07, -7.097655677535384e-06, 24.325660058745168] Unrelaxed Cell Vector: [24.333877587318447, 0.0, 24.333877587318447, 0.0, 0.0, 24.333877587318447] Relaxed Cell: [[ 2.43256608e+01 0.00000000e+00 0.00000000e+00] [-5.78374363e-06 2.43256591e+01 0.00000000e+00] [ 4.96020027e-07 -7.09765568e-06 2.43256601e+01]] Unrelaxed Cell: [[24.33387759 0. 0. ] [ 0. 24.33387759 0. ] [ 0. 0. 24.33387759]] Supercell Size: 5 Unrelaxed Cell: [[30.41734698 0. 0. ] [ 0. 30.41734698 0. ] [ 0. 0. 30.41734698]] Unrelaxed Cell Vector: [30.41734698414806, 0.0, 30.41734698414806, 0.0, 0.0, 30.41734698414806] Unrelaxed Cell Energy: -854.803545059059 Energy of Unrelaxed Cell With Vacancy: -854.803545059059 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:17 -851.384331* 0.2442 FIRE: 1 13:49:17 -851.391843* 0.2389 FIRE: 2 13:49:17 -851.406179* 0.2283 FIRE: 3 13:49:17 -851.426038* 0.2128 FIRE: 4 13:49:17 -851.449639* 0.1927 FIRE: 5 13:49:17 -851.474916* 0.1685 FIRE: 6 13:49:17 -851.499739* 0.1408 FIRE: 7 13:49:17 -851.522150* 0.1103 FIRE: 8 13:49:17 -851.542241* 0.0745 FIRE: 9 13:49:17 -851.557403* 0.0401 FIRE: 10 13:49:17 -851.565601* 0.0434 FIRE: 11 13:49:17 -851.566876* 0.0450 FIRE: 12 13:49:17 -851.567324* 0.0441 FIRE: 13 13:49:17 -851.568195* 0.0424 FIRE: 14 13:49:17 -851.569438* 0.0398 FIRE: 15 13:49:17 -851.570984* 0.0367 FIRE: 16 13:49:17 -851.572745* 0.0343 FIRE: 17 13:49:17 -851.574625* 0.0315 FIRE: 18 13:49:17 -851.576525* 0.0284 FIRE: 19 13:49:17 -851.578534* 0.0246 FIRE: 20 13:49:17 -851.580511* 0.0201 FIRE: 21 13:49:17 -851.582272* 0.0149 FIRE: 22 13:49:17 -851.583638* 0.0097 FIRE: 23 13:49:17 -851.584524* 0.0170 FIRE: 24 13:49:17 -851.585042* 0.0240 FIRE: 25 13:49:17 -851.585468* 0.0286 FIRE: 26 13:49:17 -851.586113* 0.0298 FIRE: 27 13:49:17 -851.587153* 0.0270 FIRE: 28 13:49:17 -851.588466* 0.0198 FIRE: 29 13:49:17 -851.589577* 0.0085 FIRE: 30 13:49:17 -851.589900* 0.0053 FIRE: 31 13:49:17 -851.589954* 0.0051 FIRE: 32 13:49:17 -851.590056* 0.0047 FIRE: 33 13:49:17 -851.590193* 0.0043 FIRE: 34 13:49:17 -851.590350* 0.0039 FIRE: 35 13:49:17 -851.590513* 0.0035 FIRE: 36 13:49:17 -851.590666* 0.0032 FIRE: 37 13:49:17 -851.590801* 0.0030 FIRE: 38 13:49:17 -851.590924* 0.0028 FIRE: 39 13:49:17 -851.591032* 0.0027 FIRE: 40 13:49:17 -851.591128* 0.0025 FIRE: 41 13:49:17 -851.591214* 0.0026 FIRE: 42 13:49:17 -851.591288* 0.0022 FIRE: 43 13:49:17 -851.591332* 0.0014 FIRE: 44 13:49:17 -851.591333* 0.0026 FIRE: 45 13:49:17 -851.591337* 0.0025 FIRE: 46 13:49:17 -851.591346* 0.0024 FIRE: 47 13:49:17 -851.591357* 0.0022 FIRE: 48 13:49:17 -851.591372* 0.0020 FIRE: 49 13:49:18 -851.591387* 0.0018 FIRE: 50 13:49:18 -851.591403* 0.0016 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: 239 Function evaluations: 478 Current VFE: 1.5022699614002022 Energy of Supercell: -854.803545059059 Unrelaxed Cell Volume: 28142.5856155396 Current Relaxed Cell Volume: 28128.567942102316 Current Relaxation Volume: 14.01767343728352 Current Cell: [[3.04122972e+01 0.00000000e+00 0.00000000e+00] [7.90869777e-05 3.04122976e+01 0.00000000e+00] [4.22650956e-05 3.48420764e-05 3.04122929e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:32 -851.591668* 0.0016 FIRE: 1 13:49:32 -851.591669* 0.0015 FIRE: 2 13:49:32 -851.591672* 0.0015 FIRE: 3 13:49:32 -851.591677* 0.0015 FIRE: 4 13:49:32 -851.591682* 0.0014 FIRE: 5 13:49:32 -851.591688* 0.0013 FIRE: 6 13:49:32 -851.591695* 0.0012 FIRE: 7 13:49:32 -851.591703* 0.0011 FIRE: 8 13:49:32 -851.591711* 0.0010 FIRE: 9 13:49:32 -851.591720* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502218 Iterations: 286 Function evaluations: 550 Current VFE: 1.5022176243380727 Energy of Supercell: -854.803545059059 Unrelaxed Cell Volume: 28142.5856155396 Current Relaxed Cell Volume: 28128.54468850065 Current Relaxation Volume: 14.04092703895003 Current Cell: [[ 3.04122893e+01 0.00000000e+00 0.00000000e+00] [-1.19941660e-06 3.04122879e+01 0.00000000e+00] [ 9.34738609e-07 -4.65127909e-08 3.04122854e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:55 -851.591720* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502218 Iterations: 111 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:06 -851.591720* 0.0009 FIRE: 1 13:50:06 -851.591721* 0.0009 FIRE: 2 13:50:06 -851.591722* 0.0009 FIRE: 3 13:50:06 -851.591724* 0.0008 FIRE: 4 13:50:06 -851.591726* 0.0008 FIRE: 5 13:50:06 -851.591728* 0.0008 FIRE: 6 13:50:06 -851.591731* 0.0008 FIRE: 7 13:50:06 -851.591734* 0.0007 FIRE: 8 13:50:06 -851.591737* 0.0007 FIRE: 9 13:50:06 -851.591742* 0.0006 FIRE: 10 13:50:06 -851.591746* 0.0005 FIRE: 11 13:50:06 -851.591751* 0.0004 FIRE: 12 13:50:06 -851.591757* 0.0003 FIRE: 13 13:50:06 -851.591762* 0.0003 FIRE: 14 13:50:06 -851.591767* 0.0003 FIRE: 15 13:50:06 -851.591772* 0.0002 FIRE: 16 13:50:06 -851.591776* 0.0002 FIRE: 17 13:50:06 -851.591780* 0.0002 FIRE: 18 13:50:06 -851.591782* 0.0002 FIRE: 19 13:50:06 -851.591783* 0.0002 FIRE: 20 13:50:06 -851.591783* 0.0002 Optimization terminated successfully. Current function value: 1.502155 Iterations: 213 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5021546101999093 Vacancy Formation Energy (unrelaxed): 1.709607090117288 Unrelaxed Cell Volume: 28142.5856155396 Relaxed Cell Volume: 28128.54468850065 Relaxation Volume: 14.04092703895003 Relaxed Cell Vector: [30.412256503494667, -1.2311412493053011e-06, 30.412254727845486, 9.443401359539065e-07, -4.781863637715119e-08, 30.41225409321134] Unrelaxed Cell Vector: [30.41734698414806, 0.0, 30.41734698414806, 0.0, 0.0, 30.41734698414806] Relaxed Cell: [[ 3.04122565e+01 0.00000000e+00 0.00000000e+00] [-1.23114125e-06 3.04122547e+01 0.00000000e+00] [ 9.44340136e-07 -4.78186364e-08 3.04122541e+01]] Unrelaxed Cell: [[30.41734698 0. 0. ] [ 0. 30.41734698 0. ] [ 0. 0. 30.41734698]] Supercell Size: 6 Unrelaxed Cell: [[36.50081638 0. 0. ] [ 0. 36.50081638 0. ] [ 0. 0. 36.50081638]] Unrelaxed Cell Vector: [36.50081638097767, 0.0, 36.50081638097767, 0.0, 0.0, 36.50081638097767] Unrelaxed Cell Energy: -1477.1005258628143 Energy of Unrelaxed Cell With Vacancy: -1477.1005258628143 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:22 -1473.681312* 0.2442 FIRE: 1 13:50:22 -1473.688824* 0.2389 FIRE: 2 13:50:22 -1473.703160* 0.2283 FIRE: 3 13:50:22 -1473.723019* 0.2128 FIRE: 4 13:50:22 -1473.746619* 0.1927 FIRE: 5 13:50:22 -1473.771897* 0.1685 FIRE: 6 13:50:22 -1473.796720* 0.1408 FIRE: 7 13:50:22 -1473.819130* 0.1103 FIRE: 8 13:50:22 -1473.839220* 0.0745 FIRE: 9 13:50:22 -1473.854381* 0.0401 FIRE: 10 13:50:22 -1473.862576* 0.0434 FIRE: 11 13:50:22 -1473.863848* 0.0450 FIRE: 12 13:50:22 -1473.864297* 0.0441 FIRE: 13 13:50:22 -1473.865168* 0.0424 FIRE: 14 13:50:22 -1473.866412* 0.0398 FIRE: 15 13:50:22 -1473.867958* 0.0367 FIRE: 16 13:50:22 -1473.869720* 0.0343 FIRE: 17 13:50:22 -1473.871602* 0.0315 FIRE: 18 13:50:22 -1473.873504* 0.0284 FIRE: 19 13:50:22 -1473.875516* 0.0246 FIRE: 20 13:50:22 -1473.877498* 0.0201 FIRE: 21 13:50:22 -1473.879266* 0.0149 FIRE: 22 13:50:22 -1473.880641* 0.0097 FIRE: 23 13:50:22 -1473.881540* 0.0170 FIRE: 24 13:50:22 -1473.882070* 0.0240 FIRE: 25 13:50:22 -1473.882505* 0.0286 FIRE: 26 13:50:22 -1473.883150* 0.0298 FIRE: 27 13:50:22 -1473.884174* 0.0270 FIRE: 28 13:50:22 -1473.885450* 0.0198 FIRE: 29 13:50:22 -1473.886507* 0.0084 FIRE: 30 13:50:22 -1473.886788* 0.0053 FIRE: 31 13:50:22 -1473.886846* 0.0051 FIRE: 32 13:50:22 -1473.886956* 0.0047 FIRE: 33 13:50:22 -1473.887105* 0.0042 FIRE: 34 13:50:22 -1473.887277* 0.0038 FIRE: 35 13:50:22 -1473.887456* 0.0033 FIRE: 36 13:50:22 -1473.887627* 0.0028 FIRE: 37 13:50:22 -1473.887780* 0.0028 FIRE: 38 13:50:22 -1473.887922* 0.0029 FIRE: 39 13:50:22 -1473.888052* 0.0028 FIRE: 40 13:50:22 -1473.888169* 0.0026 FIRE: 41 13:50:22 -1473.888281* 0.0024 FIRE: 42 13:50:22 -1473.888383* 0.0021 FIRE: 43 13:50:23 -1473.888463* 0.0016 FIRE: 44 13:50:23 -1473.888507* 0.0027 FIRE: 45 13:50:23 -1473.888525* 0.0037 FIRE: 46 13:50:23 -1473.888533* 0.0036 FIRE: 47 13:50:23 -1473.888550* 0.0034 FIRE: 48 13:50:23 -1473.888572* 0.0031 FIRE: 49 13:50:23 -1473.888598* 0.0027 FIRE: 50 13:50:23 -1473.888626* 0.0023 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: 411 Function evaluations: 747 Current VFE: 1.5021402811564712 Energy of Supercell: -1477.1005258628143 Unrelaxed Cell Volume: 48630.38794365238 Current Relaxed Cell Volume: 48616.40637107705 Current Relaxation Volume: 13.981572575328755 Current Cell: [[ 3.64973180e+01 0.00000000e+00 0.00000000e+00] [-4.48203209e-06 3.64973196e+01 0.00000000e+00] [-1.40708067e-07 3.49044807e-06 3.64973163e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:56 -1473.888778* 0.0023 FIRE: 1 13:50:56 -1473.888781* 0.0023 FIRE: 2 13:50:56 -1473.888786* 0.0022 FIRE: 3 13:50:56 -1473.888793* 0.0021 FIRE: 4 13:50:56 -1473.888802* 0.0020 FIRE: 5 13:50:56 -1473.888813* 0.0019 FIRE: 6 13:50:56 -1473.888825* 0.0017 FIRE: 7 13:50:56 -1473.888838* 0.0016 FIRE: 8 13:50:56 -1473.888853* 0.0014 FIRE: 9 13:50:56 -1473.888869* 0.0011 FIRE: 10 13:50:56 -1473.888886* 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502033 Iterations: 142 Function evaluations: 329 Current VFE: 1.5020325092200437 Energy of Supercell: -1477.1005258628143 Unrelaxed Cell Volume: 48630.38794365238 Current Relaxed Cell Volume: 48616.36581049161 Current Relaxation Volume: 14.022133160768135 Current Cell: [[ 3.64973088e+01 0.00000000e+00 0.00000000e+00] [-4.53187710e-06 3.64973078e+01 0.00000000e+00] [-1.43996249e-07 3.46145637e-06 3.64973069e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:10 -1473.888886* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.502033 Iterations: 111 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:26 -1473.888886* 0.0010 FIRE: 1 13:51:26 -1473.888887* 0.0010 FIRE: 2 13:51:26 -1473.888889* 0.0010 FIRE: 3 13:51:26 -1473.888891* 0.0009 FIRE: 4 13:51:27 -1473.888894* 0.0009 FIRE: 5 13:51:27 -1473.888898* 0.0008 FIRE: 6 13:51:27 -1473.888902* 0.0008 FIRE: 7 13:51:27 -1473.888906* 0.0008 FIRE: 8 13:51:27 -1473.888912* 0.0007 FIRE: 9 13:51:27 -1473.888918* 0.0007 FIRE: 10 13:51:27 -1473.888926* 0.0006 FIRE: 11 13:51:27 -1473.888934* 0.0005 FIRE: 12 13:51:27 -1473.888944* 0.0004 FIRE: 13 13:51:27 -1473.888954* 0.0004 FIRE: 14 13:51:27 -1473.888964* 0.0004 FIRE: 15 13:51:27 -1473.888975* 0.0004 FIRE: 16 13:51:27 -1473.888985* 0.0003 FIRE: 17 13:51:27 -1473.888995* 0.0003 FIRE: 18 13:51:27 -1473.889005* 0.0002 FIRE: 19 13:51:27 -1473.889013* 0.0002 FIRE: 20 13:51:27 -1473.889017* 0.0001 Optimization terminated successfully. Current function value: 1.501901 Iterations: 173 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5019012636225852 Vacancy Formation Energy (unrelaxed): 1.7096070901200164 Unrelaxed Cell Volume: 48630.38794365238 Relaxed Cell Volume: 48616.36581049161 Relaxation Volume: 14.022133160768135 Relaxed Cell Vector: [36.49728106644229, -4.636601375927348e-06, 36.49727837951563, -1.4282704417327286e-07, 3.52773703083098e-06, 36.49727992390136] Unrelaxed Cell Vector: [36.50081638097767, 0.0, 36.50081638097767, 0.0, 0.0, 36.50081638097767] Relaxed Cell: [[ 3.64972811e+01 0.00000000e+00 0.00000000e+00] [-4.63660138e-06 3.64972784e+01 0.00000000e+00] [-1.42827044e-07 3.52773703e-06 3.64972799e+01]] Unrelaxed Cell: [[36.50081638 0. 0. ] [ 0. 36.50081638 0. ] [ 0. 0. 36.50081638]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7096070901192206, 1.709607090117288, 1.7096070901200164] Formation Energy By Size: [1.5030399030310946, 1.5021546101999093, 1.5019012636225852] Relaxation Volume By Size: [14.570391937966633, 14.04092703895003, 14.022133160768135] [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, 2.53438654e-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, 0.11610398]), 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: [14.57039194 14.04092704] Fitting Results: (array([13.48542288, 69.43801954]), 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, -8.09556924e-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: [1.50215461 1.50190126] Fitting Results: (array([1.50155326, 0.07516876]), 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: [14.04092704 14.02213316] Fitting Results: (array([13.99631739, 5.57620561]), 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, -1.68200479e-11]), array([3.92005566e-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, 0.10569424]), array([5.81254391e-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: [14.57039194 14.04092704 14.02213316] Fitting Results: (array([13.71011992, 53.19809209]), array([0.01414668]), 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, -5.42012893e-09, 1.87583903e-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([ 1.50181785, -0.10236969, 0.72232488]), 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: [14.57039194 14.04092704 14.02213316] Fitting Results: (array([ 14.40909309, -271.39628773, 1126.87765548]), 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, -2.86871570e-09, 3.62600844e-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, -0.00412303, 1.39625846]), 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: [14.57039194 14.04092704 14.02213316] Fitting Results: (array([ 14.28887999, -118.1245776 , 2178.2614804 ]), 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, -2.03062091e-09, 9.66830153e-08]), 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([1.50169115, 0.02814929, 3.72294991]), 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: [14.57039194 14.04092704 14.02213316] Fitting Results: (array([ 14.21143087, -67.77749055, 5808.06391941]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.7096070901152596, 1.7096070901237648], [1.709607090119], [1.7096070901306366], [1.7096070901286353], [1.7096070901273452]] Formation Energy Fits By Size: [[1.5012257783770253, 1.501553260082305], [1.501369808438217], [1.501817847950147], [1.5017407917437031], [1.5016911471161067]] Relaxation Volume Fits By Size: [[13.48542288260473, 13.996317394034762], [13.710119916232047], [14.40909309201135], [14.288879986029265], [14.211430872531611]] [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" 1.7096070901237648 "source-unit" "eV" "source-std-uncert-value" 0.0001312455974584738 } "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" 6.083469396829612 "source-unit" "angstrom" } "host-b" { "source-value" 6.083469396829612 "source-unit" "angstrom" } "host-c" { "source-value" 6.083469396829612 "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" 1.7096070901179148 "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" 6.083469396829612 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.083469396829612 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.083469396829612 "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" 1.501553260082305 "source-unit" "eV" "source-std-uncert-value" 0.00029535088735503927 } "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" 6.083469396829612 "source-unit" "angstrom" } "host-b" { "source-value" 6.083469396829612 "source-unit" "angstrom" } "host-c" { "source-value" 6.083469396829612 "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" 1.7096070901179148 "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" 6.083469396829612 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.083469396829612 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.083469396829612 "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" 13.996317394034762 "source-unit" "angstrom^3" "source-std-uncert-value" 0.4277005080926474 } "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" 6.083469396829612 "source-unit" "angstrom" } "host-b" { "source-value" 6.083469396829612 "source-unit" "angstrom" } "host-c" { "source-value" 6.083469396829612 "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" ] } } ]