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: Pb fcc EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 [4.910130411386494] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.64052165 0. 0. ] [ 0. 19.64052165 0. ] [ 0. 0. 19.64052165]] Unrelaxed Cell Vector: [19.640521645545977, 0.0, 19.640521645545977, 0.0, 0.0, 19.640521645545977] Unrelaxed Cell Energy: -519.6797976954734 Energy of Unrelaxed Cell With Vacancy: -519.6797976954734 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:01 -517.211914* 0.0807 FIRE: 1 13:36:01 -517.214918* 0.0798 FIRE: 2 13:36:01 -517.220762* 0.0778 FIRE: 3 13:36:01 -517.229127* 0.0748 FIRE: 4 13:36:01 -517.239551* 0.0707 FIRE: 5 13:36:01 -517.251459* 0.0656 FIRE: 6 13:36:01 -517.264199* 0.0596 FIRE: 7 13:36:01 -517.277086* 0.0527 FIRE: 8 13:36:01 -517.290689* 0.0442 FIRE: 9 13:36:01 -517.303949* 0.0338 FIRE: 10 13:36:01 -517.315366* 0.0214 FIRE: 11 13:36:01 -517.323151* 0.0118 FIRE: 12 13:36:01 -517.325862* 0.0137 FIRE: 13 13:36:01 -517.325942* 0.0135 FIRE: 14 13:36:01 -517.326099* 0.0131 FIRE: 15 13:36:01 -517.326326* 0.0125 FIRE: 16 13:36:01 -517.326616* 0.0118 FIRE: 17 13:36:01 -517.326957* 0.0108 FIRE: 18 13:36:01 -517.327336* 0.0098 FIRE: 19 13:36:01 -517.327740* 0.0090 FIRE: 20 13:36:01 -517.328198* 0.0084 FIRE: 21 13:36:01 -517.328698* 0.0076 FIRE: 22 13:36:01 -517.329216* 0.0067 FIRE: 23 13:36:01 -517.329721* 0.0056 FIRE: 24 13:36:01 -517.330172* 0.0043 FIRE: 25 13:36:01 -517.330536* 0.0042 FIRE: 26 13:36:01 -517.330798* 0.0050 FIRE: 27 13:36:01 -517.330968* 0.0060 FIRE: 28 13:36:01 -517.331070* 0.0060 FIRE: 29 13:36:01 -517.331116* 0.0050 FIRE: 30 13:36:01 -517.331129* 0.0049 FIRE: 31 13:36:01 -517.331155* 0.0047 FIRE: 32 13:36:01 -517.331191* 0.0044 FIRE: 33 13:36:01 -517.331235* 0.0039 FIRE: 34 13:36:01 -517.331283* 0.0034 FIRE: 35 13:36:01 -517.331331* 0.0028 FIRE: 36 13:36:01 -517.331376* 0.0022 FIRE: 37 13:36:01 -517.331417* 0.0014 FIRE: 38 13:36:01 -517.331449* 0.0010 FIRE: 39 13:36:01 -517.331465* 0.0007 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308032 Iterations: 177 Function evaluations: 396 Current VFE: 0.30803222052941237 Energy of Supercell: -519.6797976954734 Unrelaxed Cell Volume: 7576.333002416474 Current Relaxed Cell Volume: 7551.895060855387 Current Relaxation Volume: 24.437941561087428 Current Cell: [[ 1.96193819e+01 0.00000000e+00 0.00000000e+00] [ 9.08755539e-05 1.96193809e+01 0.00000000e+00] [-4.34910641e-05 7.89384843e-05 1.96193822e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:02 -517.341766* 0.0046 FIRE: 1 13:36:02 -517.341773* 0.0046 FIRE: 2 13:36:02 -517.341788* 0.0044 FIRE: 3 13:36:02 -517.341808* 0.0042 FIRE: 4 13:36:02 -517.341833* 0.0039 FIRE: 5 13:36:02 -517.341861* 0.0036 FIRE: 6 13:36:02 -517.341892* 0.0032 FIRE: 7 13:36:02 -517.341923* 0.0028 FIRE: 8 13:36:02 -517.341957* 0.0023 FIRE: 9 13:36:02 -517.341990* 0.0018 FIRE: 10 13:36:02 -517.342019* 0.0012 FIRE: 11 13:36:02 -517.342041* 0.0007 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307751 Iterations: 177 Function evaluations: 383 Current VFE: 0.3077514417432212 Energy of Supercell: -519.6797976954734 Unrelaxed Cell Volume: 7576.333002416474 Current Relaxed Cell Volume: 7551.305788884203 Current Relaxation Volume: 25.027213532271162 Current Cell: [[ 1.96188714e+01 0.00000000e+00 0.00000000e+00] [ 9.18391558e-05 1.96188711e+01 0.00000000e+00] [-4.43984932e-05 7.84607671e-05 1.96188716e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:03 -517.342047* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307751 Iterations: 254 Function evaluations: 492 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:05 -517.342047* 0.0007 FIRE: 1 13:36:05 -517.342048* 0.0007 FIRE: 2 13:36:05 -517.342048* 0.0007 FIRE: 3 13:36:05 -517.342050* 0.0007 FIRE: 4 13:36:05 -517.342052* 0.0007 FIRE: 5 13:36:05 -517.342054* 0.0006 FIRE: 6 13:36:05 -517.342056* 0.0006 FIRE: 7 13:36:05 -517.342058* 0.0006 FIRE: 8 13:36:05 -517.342061* 0.0005 FIRE: 9 13:36:05 -517.342064* 0.0005 FIRE: 10 13:36:05 -517.342067* 0.0004 FIRE: 11 13:36:05 -517.342070* 0.0004 FIRE: 12 13:36:05 -517.342073* 0.0003 FIRE: 13 13:36:05 -517.342075* 0.0002 FIRE: 14 13:36:05 -517.342076* 0.0002 FIRE: 15 13:36:05 -517.342076* 0.0002 FIRE: 16 13:36:05 -517.342076* 0.0002 FIRE: 17 13:36:05 -517.342076* 0.0002 FIRE: 18 13:36:05 -517.342076* 0.0002 FIRE: 19 13:36:05 -517.342077* 0.0002 FIRE: 20 13:36:05 -517.342077* 0.0002 Optimization terminated successfully. Current function value: 0.307721 Iterations: 197 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.30772130062428005 Vacancy Formation Energy (unrelaxed): 0.43788406751912134 Unrelaxed Cell Volume: 7576.333002416474 Relaxed Cell Volume: 7551.305788884203 Relaxation Volume: 25.027213532271162 Relaxed Cell Vector: [19.618712641508445, 9.169457185570642e-05, 19.618711469613963, -4.542924212746124e-05, 7.866395301910535e-05, 19.61871384191884] Unrelaxed Cell Vector: [19.640521645545977, 0.0, 19.640521645545977, 0.0, 0.0, 19.640521645545977] Relaxed Cell: [[ 1.96187126e+01 0.00000000e+00 0.00000000e+00] [ 9.16945719e-05 1.96187115e+01 0.00000000e+00] [-4.54292421e-05 7.86639530e-05 1.96187138e+01]] Unrelaxed Cell: [[19.64052165 0. 0. ] [ 0. 19.64052165 0. ] [ 0. 0. 19.64052165]] Supercell Size: 5 Unrelaxed Cell: [[24.55065206 0. 0. ] [ 0. 24.55065206 0. ] [ 0. 0. 24.55065206]] Unrelaxed Cell Vector: [24.55065205693247, 0.0, 24.55065205693247, 0.0, 0.0, 24.55065205693247] Unrelaxed Cell Energy: -1014.9996048740677 Energy of Unrelaxed Cell With Vacancy: -1014.9996048740677 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:06 -1012.531722* 0.0807 FIRE: 1 13:36:06 -1012.534732* 0.0798 FIRE: 2 13:36:06 -1012.540595* 0.0779 FIRE: 3 13:36:06 -1012.548997* 0.0749 FIRE: 4 13:36:06 -1012.559491* 0.0709 FIRE: 5 13:36:06 -1012.571512* 0.0658 FIRE: 6 13:36:06 -1012.584424* 0.0599 FIRE: 7 13:36:06 -1012.597550* 0.0531 FIRE: 8 13:36:06 -1012.611504* 0.0447 FIRE: 9 13:36:06 -1012.625256* 0.0344 FIRE: 10 13:36:06 -1012.637317* 0.0221 FIRE: 11 13:36:06 -1012.645855* 0.0118 FIRE: 12 13:36:06 -1012.649257* 0.0128 FIRE: 13 13:36:06 -1012.647402* 0.0217 FIRE: 14 13:36:06 -1012.647570* 0.0214 FIRE: 15 13:36:06 -1012.647898* 0.0208 FIRE: 16 13:36:06 -1012.648370* 0.0199 FIRE: 17 13:36:06 -1012.648961* 0.0188 FIRE: 18 13:36:06 -1012.649643* 0.0175 FIRE: 19 13:36:06 -1012.650383* 0.0159 FIRE: 20 13:36:06 -1012.651146* 0.0141 FIRE: 21 13:36:06 -1012.651976* 0.0119 FIRE: 22 13:36:06 -1012.652827* 0.0093 FIRE: 23 13:36:06 -1012.653628* 0.0063 FIRE: 24 13:36:06 -1012.654296* 0.0038 FIRE: 25 13:36:06 -1012.654748* 0.0037 FIRE: 26 13:36:06 -1012.654948* 0.0055 FIRE: 27 13:36:06 -1012.654939* 0.0070 FIRE: 28 13:36:06 -1012.654957* 0.0069 FIRE: 29 13:36:06 -1012.654991* 0.0067 FIRE: 30 13:36:06 -1012.655041* 0.0065 FIRE: 31 13:36:06 -1012.655103* 0.0061 FIRE: 32 13:36:06 -1012.655176* 0.0057 FIRE: 33 13:36:06 -1012.655255* 0.0053 FIRE: 34 13:36:06 -1012.655337* 0.0047 FIRE: 35 13:36:06 -1012.655427* 0.0041 FIRE: 36 13:36:06 -1012.655521* 0.0033 FIRE: 37 13:36:06 -1012.655610* 0.0024 FIRE: 38 13:36:06 -1012.655687* 0.0013 FIRE: 39 13:36:06 -1012.655745* 0.0012 FIRE: 40 13:36:06 -1012.655779* 0.0019 FIRE: 41 13:36:06 -1012.655797* 0.0026 FIRE: 42 13:36:06 -1012.655810* 0.0030 FIRE: 43 13:36:06 -1012.655830* 0.0032 FIRE: 44 13:36:06 -1012.655860* 0.0032 FIRE: 45 13:36:06 -1012.655891* 0.0026 FIRE: 46 13:36:06 -1012.655901* 0.0015 FIRE: 47 13:36:06 -1012.655903* 0.0015 FIRE: 48 13:36:06 -1012.655908* 0.0014 FIRE: 49 13:36:06 -1012.655914* 0.0013 FIRE: 50 13:36:06 -1012.655921* 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: 0.308573 Iterations: 199 Function evaluations: 423 Current VFE: 0.30857290500011914 Energy of Supercell: -1014.9996048740677 Unrelaxed Cell Volume: 14797.525395344688 Current Relaxed Cell Volume: 14772.964659347013 Current Relaxation Volume: 24.560735997674783 Current Cell: [[ 2.45370614e+01 0.00000000e+00 0.00000000e+00] [ 1.37616511e-04 2.45370622e+01 0.00000000e+00] [-5.42292756e-05 -1.24814327e-05 2.45370611e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:08 -1012.661033* 0.0029 FIRE: 1 13:36:08 -1012.661037* 0.0029 FIRE: 2 13:36:08 -1012.661046* 0.0028 FIRE: 3 13:36:08 -1012.661058* 0.0027 FIRE: 4 13:36:08 -1012.661073* 0.0025 FIRE: 5 13:36:08 -1012.661091* 0.0023 FIRE: 6 13:36:08 -1012.661110* 0.0021 FIRE: 7 13:36:08 -1012.661130* 0.0019 FIRE: 8 13:36:08 -1012.661151* 0.0016 FIRE: 9 13:36:08 -1012.661173* 0.0013 FIRE: 10 13:36:08 -1012.661193* 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308411 Iterations: 161 Function evaluations: 367 Current VFE: 0.30841126980385525 Energy of Supercell: -1014.9996048740677 Unrelaxed Cell Volume: 14797.525395344688 Current Relaxed Cell Volume: 14772.58556688383 Current Relaxation Volume: 24.939828460857825 Current Cell: [[ 2.45368516e+01 0.00000000e+00 0.00000000e+00] [ 1.36546998e-04 2.45368521e+01 0.00000000e+00] [-5.54489743e-05 -1.26397098e-05 2.45368514e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:09 -1012.661194* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308411 Iterations: 208 Function evaluations: 425 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:11 -1012.661194* 0.0009 FIRE: 1 13:36:11 -1012.661195* 0.0009 FIRE: 2 13:36:11 -1012.661196* 0.0009 FIRE: 3 13:36:11 -1012.661198* 0.0008 FIRE: 4 13:36:11 -1012.661200* 0.0008 FIRE: 5 13:36:11 -1012.661203* 0.0007 FIRE: 6 13:36:11 -1012.661206* 0.0007 FIRE: 7 13:36:11 -1012.661209* 0.0006 FIRE: 8 13:36:11 -1012.661212* 0.0006 FIRE: 9 13:36:11 -1012.661216* 0.0005 FIRE: 10 13:36:11 -1012.661220* 0.0004 FIRE: 11 13:36:11 -1012.661224* 0.0003 FIRE: 12 13:36:11 -1012.661228* 0.0003 FIRE: 13 13:36:11 -1012.661230* 0.0002 FIRE: 14 13:36:11 -1012.661232* 0.0002 FIRE: 15 13:36:11 -1012.661233* 0.0003 FIRE: 16 13:36:11 -1012.661234* 0.0004 FIRE: 17 13:36:11 -1012.661234* 0.0004 FIRE: 18 13:36:11 -1012.661234* 0.0003 FIRE: 19 13:36:11 -1012.661234* 0.0003 FIRE: 20 13:36:11 -1012.661234* 0.0003 Optimization terminated successfully. Current function value: 0.308371 Iterations: 308 Function evaluations: 636 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.30837051979233365 Vacancy Formation Energy (unrelaxed): 0.4378840675462925 Unrelaxed Cell Volume: 14797.525395344688 Relaxed Cell Volume: 14772.58556688383 Relaxation Volume: 24.939828460857825 Relaxed Cell Vector: [24.536691797257802, 6.55095366490621e-06, 24.536693218143558, -6.912998955398852e-05, -1.5559591519035344e-05, 24.536692964885134] Unrelaxed Cell Vector: [24.55065205693247, 0.0, 24.55065205693247, 0.0, 0.0, 24.55065205693247] Relaxed Cell: [[ 2.45366918e+01 0.00000000e+00 0.00000000e+00] [ 6.55095366e-06 2.45366932e+01 0.00000000e+00] [-6.91299896e-05 -1.55595915e-05 2.45366930e+01]] Unrelaxed Cell: [[24.55065206 0. 0. ] [ 0. 24.55065206 0. ] [ 0. 0. 24.55065206]] Supercell Size: 6 Unrelaxed Cell: [[29.46078247 0. 0. ] [ 0. 29.46078247 0. ] [ 0. 0. 29.46078247]] Unrelaxed Cell Vector: [29.460782468318968, 0.0, 29.460782468318968, 0.0, 0.0, 29.460782468318968] Unrelaxed Cell Energy: -1753.9193172225416 Energy of Unrelaxed Cell With Vacancy: -1753.9193172225416 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:13 -1751.451434* 0.0807 FIRE: 1 13:36:13 -1751.454445* 0.0798 FIRE: 2 13:36:13 -1751.460308* 0.0779 FIRE: 3 13:36:13 -1751.468712* 0.0749 FIRE: 4 13:36:13 -1751.479211* 0.0709 FIRE: 5 13:36:13 -1751.491244* 0.0658 FIRE: 6 13:36:13 -1751.504173* 0.0599 FIRE: 7 13:36:13 -1751.517328* 0.0531 FIRE: 8 13:36:13 -1751.531330* 0.0447 FIRE: 9 13:36:13 -1751.545158* 0.0344 FIRE: 10 13:36:13 -1751.557339* 0.0222 FIRE: 11 13:36:13 -1751.566062* 0.0118 FIRE: 12 13:36:13 -1751.569727* 0.0127 FIRE: 13 13:36:13 -1751.568180* 0.0215 FIRE: 14 13:36:13 -1751.568348* 0.0212 FIRE: 15 13:36:13 -1751.568677* 0.0207 FIRE: 16 13:36:13 -1751.569149* 0.0198 FIRE: 17 13:36:13 -1751.569742* 0.0187 FIRE: 18 13:36:13 -1751.570426* 0.0173 FIRE: 19 13:36:13 -1751.571170* 0.0158 FIRE: 20 13:36:13 -1751.571938* 0.0140 FIRE: 21 13:36:13 -1751.572776* 0.0118 FIRE: 22 13:36:13 -1751.573638* 0.0092 FIRE: 23 13:36:13 -1751.574458* 0.0063 FIRE: 24 13:36:13 -1751.575155* 0.0038 FIRE: 25 13:36:13 -1751.575653* 0.0038 FIRE: 26 13:36:13 -1751.575921* 0.0056 FIRE: 27 13:36:13 -1751.576003* 0.0071 FIRE: 28 13:36:13 -1751.576023* 0.0070 FIRE: 29 13:36:13 -1751.576060* 0.0068 FIRE: 30 13:36:13 -1751.576115* 0.0065 FIRE: 31 13:36:13 -1751.576184* 0.0061 FIRE: 32 13:36:13 -1751.576265* 0.0057 FIRE: 33 13:36:13 -1751.576353* 0.0052 FIRE: 34 13:36:13 -1751.576446* 0.0047 FIRE: 35 13:36:13 -1751.576550* 0.0041 FIRE: 36 13:36:13 -1751.576660* 0.0033 FIRE: 37 13:36:13 -1751.576770* 0.0024 FIRE: 38 13:36:14 -1751.576874* 0.0014 FIRE: 39 13:36:14 -1751.576964* 0.0012 FIRE: 40 13:36:14 -1751.577039* 0.0019 FIRE: 41 13:36:14 -1751.577104* 0.0027 FIRE: 42 13:36:14 -1751.577172* 0.0031 FIRE: 43 13:36:14 -1751.577252* 0.0031 FIRE: 44 13:36:14 -1751.577344* 0.0030 FIRE: 45 13:36:14 -1751.577429* 0.0024 FIRE: 46 13:36:14 -1751.577474* 0.0012 FIRE: 47 13:36:14 -1751.577457* 0.0019 FIRE: 48 13:36:14 -1751.577460* 0.0018 FIRE: 49 13:36:14 -1751.577465* 0.0016 FIRE: 50 13:36:14 -1751.577472* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308892 Iterations: 179 Function evaluations: 413 Current VFE: 0.30889154764486193 Energy of Supercell: -1753.9193172225416 Unrelaxed Cell Volume: 25570.12388315564 Current Relaxed Cell Volume: 25545.338125024988 Current Relaxation Volume: 24.78575813065254 Current Cell: [[ 2.94512604e+01 0.00000000e+00 0.00000000e+00] [-1.76526311e-05 2.94512618e+01 0.00000000e+00] [ 1.39841036e-05 1.19084446e-04 2.94512589e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:16 -1751.580426* 0.0018 FIRE: 1 13:36:16 -1751.580428* 0.0017 FIRE: 2 13:36:16 -1751.580432* 0.0017 FIRE: 3 13:36:16 -1751.580436* 0.0016 FIRE: 4 13:36:16 -1751.580442* 0.0015 FIRE: 5 13:36:16 -1751.580449* 0.0014 FIRE: 6 13:36:16 -1751.580457* 0.0013 FIRE: 7 13:36:16 -1751.580464* 0.0012 FIRE: 8 13:36:16 -1751.580473* 0.0010 FIRE: 9 13:36:16 -1751.580481* 0.0008 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308837 Iterations: 162 Function evaluations: 359 Current VFE: 0.30883673366292896 Energy of Supercell: -1753.9193172225416 Unrelaxed Cell Volume: 25570.12388315564 Current Relaxed Cell Volume: 25545.182855704916 Current Relaxation Volume: 24.941027450724505 Current Cell: [[ 2.94512008e+01 0.00000000e+00 0.00000000e+00] [-1.79483463e-05 2.94511989e+01 0.00000000e+00] [ 1.42489436e-05 1.18113546e-04 2.94512024e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:18 -1751.580481* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308837 Iterations: 187 Function evaluations: 399 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:21 -1751.580481* 0.0008 FIRE: 1 13:36:21 -1751.580482* 0.0008 FIRE: 2 13:36:21 -1751.580483* 0.0008 FIRE: 3 13:36:21 -1751.580484* 0.0008 FIRE: 4 13:36:21 -1751.580485* 0.0007 FIRE: 5 13:36:21 -1751.580487* 0.0007 FIRE: 6 13:36:21 -1751.580489* 0.0006 FIRE: 7 13:36:21 -1751.580491* 0.0006 FIRE: 8 13:36:21 -1751.580494* 0.0005 FIRE: 9 13:36:21 -1751.580497* 0.0004 FIRE: 10 13:36:21 -1751.580500* 0.0004 FIRE: 11 13:36:21 -1751.580502* 0.0003 FIRE: 12 13:36:21 -1751.580505* 0.0002 FIRE: 13 13:36:21 -1751.580507* 0.0002 FIRE: 14 13:36:21 -1751.580509* 0.0002 FIRE: 15 13:36:21 -1751.580511* 0.0003 FIRE: 16 13:36:21 -1751.580511* 0.0003 FIRE: 17 13:36:21 -1751.580512* 0.0003 FIRE: 18 13:36:21 -1751.580512* 0.0003 FIRE: 19 13:36:21 -1751.580512* 0.0002 FIRE: 20 13:36:21 -1751.580512* 0.0002 Optimization terminated successfully. Current function value: 0.308806 Iterations: 320 Function evaluations: 651 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.3088056333440363 Vacancy Formation Energy (unrelaxed): 0.4378840675205993 Unrelaxed Cell Volume: 25570.12388315564 Relaxed Cell Volume: 25545.182855704916 Relaxation Volume: 24.941027450724505 Relaxed Cell Vector: [29.451101477654085, -1.966180597077919e-05, 29.451102257505084, 2.1046814576167208e-05, 3.785961773612268e-06, 29.45110471301924] Unrelaxed Cell Vector: [29.460782468318968, 0.0, 29.460782468318968, 0.0, 0.0, 29.460782468318968] Relaxed Cell: [[ 2.94511015e+01 0.00000000e+00 0.00000000e+00] [-1.96618060e-05 2.94511023e+01 0.00000000e+00] [ 2.10468146e-05 3.78596177e-06 2.94511047e+01]] Unrelaxed Cell: [[29.46078247 0. 0. ] [ 0. 29.46078247 0. ] [ 0. 0. 29.46078247]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.43788406751912134, 0.4378840675462925, 0.4378840675205993] Formation Energy By Size: [0.30772130062428005, 0.30837051979233365, 0.3088056333440363] Relaxation Volume By Size: [25.027213532271162, 24.939828460857825, 24.941027450724505] [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: [0.43788407 0.43788407] Fitting Results: (array([ 4.37884068e-01, -3.56343037e-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: [0.3077213 0.30837052] Fitting Results: (array([ 0.30905167, -0.0851435 ]), 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: [25.02721353 24.93982846] Fitting Results: (array([24.84814576, 11.46033723]), 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: [0.43788407 0.43788407] Fitting Results: (array([4.37884067e-01, 7.62324231e-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: [0.30837052 0.30880563] Fitting Results: (array([ 0.30940332, -0.12909963]), 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: [24.93982846 24.94102745] Fitting Results: (array([24.94267441, -0.35574425]), 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: [0.43788407 0.43788407 0.43788407] Fitting Results: (array([ 4.37884068e-01, -7.18675914e-10]), array([4.34085848e-22]), 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: [0.3077213 0.30837052 0.30880563] Fitting Results: (array([ 0.30920633, -0.09632145]), array([6.70210132e-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: [25.02721353 24.93982846 24.94102745] Fitting Results: (array([24.88972051, 8.45553211]), array([0.00048431]), 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: [0.43788407 0.43788407 0.43788407] Fitting Results: (array([ 4.37884067e-01, 5.61406219e-08, -1.97395507e-07]), 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: [0.3077213 0.30837052 0.30880563] Fitting Results: (array([ 0.30968743, -0.31973997, 0.77563062]), 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: [25.02721353 24.93982846 24.94102745] Fitting Results: (array([ 25.01904856, -51.6027939 , 208.50140916]), 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: [0.43788407 0.43788407 0.43788407] Fitting Results: (array([ 4.37884067e-01, 2.92919691e-08, -3.81566737e-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: [0.3077213 0.30837052 0.30880563] Fitting Results: (array([ 0.30960469, -0.21424295, 1.49929878]), 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: [25.02721353 24.93982846 24.94102745] Fitting Results: (array([ 24.99680603, -23.24357727, 403.03451398]), 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: [0.43788407 0.43788407 0.43788407] Fitting Results: (array([ 4.37884067e-01, 2.04726543e-08, -1.01740035e-06]), 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: [0.3077213 0.30837052 0.30880563] Fitting Results: (array([ 0.30955138, -0.17958902, 3.99769415]), 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: [25.02721353 24.93982846 24.94102745] Fitting Results: (array([ 24.98247595, -13.92806857, 1074.64151572]), 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: [[0.4378840675747997, 0.4378840674853065], [0.43788406753543957], [0.4378840674130005], [0.4378840674340583], [0.4378840674476248]] Formation Energy Fits By Size: [[0.3090516677719307, 0.3094033167941775], [0.30920632688532695], [0.3096874305737408], [0.30960468781523776], [0.30955137954038625]] Relaxation Volume Fits By Size: [[24.848145762981527, 24.942674414827085], [24.889720505295813], [25.019048557377822], [24.996806034531286], [24.982475952446272]] [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" 0.4378840674853065 "source-unit" "eV" "source-std-uncert-value" 3.1100318892724697e-05 } "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" 4.910130411386494 "source-unit" "angstrom" } "host-b" { "source-value" 4.910130411386494 "source-unit" "angstrom" } "host-c" { "source-value" 4.910130411386494 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.029999209748011 "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" 4.910130411386494 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.910130411386494 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.910130411386494 "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" [ "Pb" ] } } { "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" 0.3094033167941775 "source-unit" "eV" "source-std-uncert-value" 0.0002858108982753914 } "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" 4.910130411386494 "source-unit" "angstrom" } "host-b" { "source-value" 4.910130411386494 "source-unit" "angstrom" } "host-c" { "source-value" 4.910130411386494 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.029999209748011 "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" 4.910130411386494 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.910130411386494 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.910130411386494 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 24.942674414827085 "source-unit" "angstrom^3" "source-std-uncert-value" 0.26590227081133977 } "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" 4.910130411386494 "source-unit" "angstrom" } "host-b" { "source-value" 4.910130411386494 "source-unit" "angstrom" } "host-c" { "source-value" 4.910130411386494 "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" [ "Pb" ] } } ]