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_Hoyt_Garvin_PbCu__MO_119135752160_004 [4.91013044715] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.64052179 0. 0. ] [ 0. 19.64052179 0. ] [ 0. 0. 19.64052179]] Unrelaxed Cell Vector: [19.6405217886, 0.0, 19.6405217886, 0.0, 0.0, 19.6405217886] Unrelaxed Cell Energy: -519.679797696 Energy of Unrelaxed Cell With Vacancy: -519.679797696 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:59:55 -517.211914 0.0807 FIRE: 1 22:59:55 -517.214918 0.0798 FIRE: 2 22:59:55 -517.220762 0.0778 FIRE: 3 22:59:55 -517.229127 0.0748 FIRE: 4 22:59:55 -517.239551 0.0707 FIRE: 5 22:59:55 -517.251459 0.0656 FIRE: 6 22:59:55 -517.264199 0.0596 FIRE: 7 22:59:55 -517.277086 0.0527 FIRE: 8 22:59:55 -517.290689 0.0442 FIRE: 9 22:59:55 -517.303948 0.0338 FIRE: 10 22:59:55 -517.315366 0.0214 FIRE: 11 22:59:55 -517.323151 0.0118 FIRE: 12 22:59:55 -517.325862 0.0137 FIRE: 13 22:59:55 -517.325942 0.0135 FIRE: 14 22:59:55 -517.326099 0.0131 FIRE: 15 22:59:55 -517.326326 0.0125 FIRE: 16 22:59:55 -517.326616 0.0118 FIRE: 17 22:59:55 -517.326957 0.0108 FIRE: 18 22:59:55 -517.327336 0.0098 FIRE: 19 22:59:55 -517.327739 0.0090 FIRE: 20 22:59:55 -517.328198 0.0084 FIRE: 21 22:59:55 -517.328698 0.0076 FIRE: 22 22:59:55 -517.329216 0.0067 FIRE: 23 22:59:55 -517.329720 0.0056 FIRE: 24 22:59:55 -517.330172 0.0043 FIRE: 25 22:59:55 -517.330536 0.0042 FIRE: 26 22:59:55 -517.330798 0.0050 FIRE: 27 22:59:55 -517.330968 0.0060 FIRE: 28 22:59:55 -517.331070 0.0060 FIRE: 29 22:59:55 -517.331116 0.0050 FIRE: 30 22:59:55 -517.331129 0.0049 FIRE: 31 22:59:55 -517.331155 0.0047 FIRE: 32 22:59:55 -517.331191 0.0044 FIRE: 33 22:59:55 -517.331235 0.0039 FIRE: 34 22:59:55 -517.331283 0.0034 FIRE: 35 22:59:55 -517.331331 0.0028 FIRE: 36 22:59:55 -517.331376 0.0022 FIRE: 37 22:59:55 -517.331417 0.0014 FIRE: 38 22:59:55 -517.331449 0.0010 FIRE: 39 22:59:55 -517.331464 0.0007 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308032 Iterations: 186 Function evaluations: 406 Current VFE: 0.308032224257 Energy of Supercell: -519.679797696 Unrelaxed Cell Volume: 7576.33316797 Current Relaxed Cell Volume: 7551.89555542 Current Relaxation Volume: 24.4376125469 Current Cell: [[ 1.96193822e+01 0.00000000e+00 0.00000000e+00] [ 7.89598127e-05 1.96193825e+01 0.00000000e+00] [ 9.08619688e-05 -4.34999591e-05 1.96193816e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:00:01 -517.341766 0.0046 FIRE: 1 23:00:01 -517.341773 0.0046 FIRE: 2 23:00:01 -517.341788 0.0044 FIRE: 3 23:00:01 -517.341808 0.0042 FIRE: 4 23:00:01 -517.341833 0.0039 FIRE: 5 23:00:01 -517.341861 0.0036 FIRE: 6 23:00:01 -517.341892 0.0032 FIRE: 7 23:00:01 -517.341923 0.0028 FIRE: 8 23:00:01 -517.341957 0.0023 FIRE: 9 23:00:01 -517.341990 0.0018 FIRE: 10 23:00:02 -517.342019 0.0012 FIRE: 11 23:00:02 -517.342041 0.0007 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307751 Iterations: 169 Function evaluations: 390 Current VFE: 0.307751443706 Energy of Supercell: -519.679797696 Unrelaxed Cell Volume: 7576.33316797 Current Relaxed Cell Volume: 7551.30621487 Current Relaxation Volume: 25.0269530996 Current Cell: [[ 1.96188714e+01 0.00000000e+00 0.00000000e+00] [ 7.84704838e-05 1.96188718e+01 0.00000000e+00] [ 9.18160737e-05 -4.44099759e-05 1.96188719e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:00:06 -517.342047 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.307751 Iterations: 261 Function evaluations: 507 Step Time Energy fmax FIRE: 0 23:00:11 -517.342047 0.0007 FIRE: 1 23:00:11 -517.342048 0.0007 FIRE: 2 23:00:11 -517.342048 0.0007 FIRE: 3 23:00:11 -517.342050 0.0007 FIRE: 4 23:00:11 -517.342052 0.0007 FIRE: 5 23:00:11 -517.342054 0.0006 FIRE: 6 23:00:11 -517.342056 0.0006 FIRE: 7 23:00:11 -517.342058 0.0006 FIRE: 8 23:00:11 -517.342061 0.0005 FIRE: 9 23:00:11 -517.342064 0.0005 FIRE: 10 23:00:11 -517.342067 0.0004 FIRE: 11 23:00:11 -517.342070 0.0004 FIRE: 12 23:00:11 -517.342073 0.0003 FIRE: 13 23:00:11 -517.342075 0.0002 FIRE: 14 23:00:11 -517.342076 0.0002 FIRE: 15 23:00:11 -517.342076 0.0002 FIRE: 16 23:00:11 -517.342076 0.0002 FIRE: 17 23:00:11 -517.342076 0.0002 FIRE: 18 23:00:11 -517.342076 0.0002 FIRE: 19 23:00:11 -517.342077 0.0002 Optimization terminated successfully. Current function value: 0.307721 Iterations: 187 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.307721300708 Vacancy Formation Energy (unrelaxed): 0.437884267892 Unrelaxed Cell Volume: 7576.33316797 Relaxed Cell Volume: 7551.30621487 Relaxation Volume: 25.0269530996 Relaxed Cell Vector: [19.618712768707812, 7.883163445478812e-05, 19.61871275906475, 9.160534481886977e-05, -4.5423286879868875e-05, 19.6187121656425] Unrelaxed Cell Vector: [19.6405217886, 0.0, 19.6405217886, 0.0, 0.0, 19.6405217886] Relaxed Cell: [[ 1.96187128e+01 0.00000000e+00 0.00000000e+00] [ 7.88316345e-05 1.96187128e+01 0.00000000e+00] [ 9.16053448e-05 -4.54232869e-05 1.96187122e+01]] Unrelaxed Cell: [[19.64052179 0. 0. ] [ 0. 19.64052179 0. ] [ 0. 0. 19.64052179]] Supercell Size: 5 Unrelaxed Cell: [[24.55065224 0. 0. ] [ 0. 24.55065224 0. ] [ 0. 0. 24.55065224]] Unrelaxed Cell Vector: [24.55065223575, 0.0, 24.55065223575, 0.0, 0.0, 24.55065223575] Unrelaxed Cell Energy: -1014.99960487 Energy of Unrelaxed Cell With Vacancy: -1014.99960487 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:00:18 -1012.531721 0.0807 FIRE: 1 23:00:18 -1012.534732 0.0798 FIRE: 2 23:00:18 -1012.540595 0.0779 FIRE: 3 23:00:18 -1012.548997 0.0749 FIRE: 4 23:00:18 -1012.559490 0.0709 FIRE: 5 23:00:18 -1012.571512 0.0658 FIRE: 6 23:00:18 -1012.584424 0.0599 FIRE: 7 23:00:18 -1012.597550 0.0531 FIRE: 8 23:00:18 -1012.611504 0.0447 FIRE: 9 23:00:18 -1012.625256 0.0344 FIRE: 10 23:00:18 -1012.637317 0.0221 FIRE: 11 23:00:18 -1012.645855 0.0118 FIRE: 12 23:00:18 -1012.649256 0.0128 FIRE: 13 23:00:18 -1012.647402 0.0217 FIRE: 14 23:00:18 -1012.647570 0.0214 FIRE: 15 23:00:18 -1012.647898 0.0208 FIRE: 16 23:00:18 -1012.648369 0.0199 FIRE: 17 23:00:18 -1012.648961 0.0188 FIRE: 18 23:00:18 -1012.649642 0.0175 FIRE: 19 23:00:18 -1012.650382 0.0159 FIRE: 20 23:00:18 -1012.651146 0.0141 FIRE: 21 23:00:18 -1012.651976 0.0119 FIRE: 22 23:00:18 -1012.652827 0.0093 FIRE: 23 23:00:18 -1012.653628 0.0063 FIRE: 24 23:00:18 -1012.654296 0.0038 FIRE: 25 23:00:18 -1012.654748 0.0037 FIRE: 26 23:00:18 -1012.654948 0.0055 FIRE: 27 23:00:18 -1012.654939 0.0070 FIRE: 28 23:00:18 -1012.654957 0.0069 FIRE: 29 23:00:18 -1012.654991 0.0067 FIRE: 30 23:00:18 -1012.655041 0.0065 FIRE: 31 23:00:18 -1012.655103 0.0061 FIRE: 32 23:00:18 -1012.655176 0.0057 FIRE: 33 23:00:18 -1012.655255 0.0053 FIRE: 34 23:00:18 -1012.655337 0.0047 FIRE: 35 23:00:18 -1012.655427 0.0041 FIRE: 36 23:00:18 -1012.655520 0.0033 FIRE: 37 23:00:18 -1012.655610 0.0024 FIRE: 38 23:00:18 -1012.655687 0.0013 FIRE: 39 23:00:18 -1012.655744 0.0012 FIRE: 40 23:00:18 -1012.655779 0.0019 FIRE: 41 23:00:18 -1012.655797 0.0026 FIRE: 42 23:00:18 -1012.655810 0.0030 FIRE: 43 23:00:18 -1012.655830 0.0032 FIRE: 44 23:00:18 -1012.655860 0.0032 FIRE: 45 23:00:19 -1012.655891 0.0026 FIRE: 46 23:00:19 -1012.655901 0.0015 FIRE: 47 23:00:19 -1012.655903 0.0015 FIRE: 48 23:00:19 -1012.655908 0.0014 FIRE: 49 23:00:19 -1012.655913 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: 0.308573 Iterations: 194 Function evaluations: 420 Current VFE: 0.308572907856 Energy of Supercell: -1014.99960487 Unrelaxed Cell Volume: 14797.5257187 Current Relaxed Cell Volume: 14772.9649039 Current Relaxation Volume: 24.5608147853 Current Cell: [[ 2.45370632e+01 0.00000000e+00 0.00000000e+00] [ 1.37615259e-04 2.45370609e+01 0.00000000e+00] [-5.42170628e-05 -1.24732156e-05 2.45370611e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:00:27 -1012.661033 0.0029 FIRE: 1 23:00:27 -1012.661037 0.0029 FIRE: 2 23:00:27 -1012.661046 0.0028 FIRE: 3 23:00:27 -1012.661058 0.0027 FIRE: 4 23:00:27 -1012.661073 0.0025 FIRE: 5 23:00:27 -1012.661091 0.0023 FIRE: 6 23:00:27 -1012.661110 0.0021 FIRE: 7 23:00:27 -1012.661130 0.0019 FIRE: 8 23:00:27 -1012.661151 0.0016 FIRE: 9 23:00:27 -1012.661173 0.0013 FIRE: 10 23:00:27 -1012.661193 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308411 Iterations: 157 Function evaluations: 355 Current VFE: 0.308411270639 Energy of Supercell: -1014.99960487 Unrelaxed Cell Volume: 14797.5257187 Current Relaxed Cell Volume: 14772.5853967 Current Relaxation Volume: 24.940321939 Current Cell: [[ 2.45368523e+01 0.00000000e+00 0.00000000e+00] [ 1.36572193e-04 2.45368519e+01 0.00000000e+00] [-5.54359477e-05 -1.26320457e-05 2.45368506e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:00:33 -1012.661194 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308411 Iterations: 202 Function evaluations: 415 Step Time Energy fmax FIRE: 0 23:00:43 -1012.661194 0.0009 FIRE: 1 23:00:43 -1012.661195 0.0009 FIRE: 2 23:00:43 -1012.661196 0.0009 FIRE: 3 23:00:43 -1012.661198 0.0008 FIRE: 4 23:00:43 -1012.661200 0.0008 FIRE: 5 23:00:43 -1012.661203 0.0007 FIRE: 6 23:00:43 -1012.661206 0.0007 FIRE: 7 23:00:43 -1012.661209 0.0006 FIRE: 8 23:00:43 -1012.661212 0.0006 FIRE: 9 23:00:43 -1012.661216 0.0005 FIRE: 10 23:00:43 -1012.661220 0.0004 FIRE: 11 23:00:43 -1012.661224 0.0003 FIRE: 12 23:00:43 -1012.661228 0.0003 FIRE: 13 23:00:43 -1012.661230 0.0002 FIRE: 14 23:00:43 -1012.661232 0.0002 FIRE: 15 23:00:43 -1012.661233 0.0003 FIRE: 16 23:00:43 -1012.661234 0.0004 FIRE: 17 23:00:43 -1012.661234 0.0004 FIRE: 18 23:00:43 -1012.661234 0.0003 FIRE: 19 23:00:43 -1012.661234 0.0003 Optimization terminated successfully. Current function value: 0.308371 Iterations: 291 Function evaluations: 598 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.308370520363 Vacancy Formation Energy (unrelaxed): 0.437884267846 Unrelaxed Cell Volume: 14797.5257187 Relaxed Cell Volume: 14772.5853967 Relaxation Volume: 24.940321939 Relaxed Cell Vector: [24.53669509383814, 1.1319649728090543e-05, 24.536690954511595, -7.160761424945406e-05, -1.615585021882357e-05, 24.536692556567722] Unrelaxed Cell Vector: [24.55065223575, 0.0, 24.55065223575, 0.0, 0.0, 24.55065223575] Relaxed Cell: [[ 2.45366951e+01 0.00000000e+00 0.00000000e+00] [ 1.13196497e-05 2.45366910e+01 0.00000000e+00] [-7.16076142e-05 -1.61558502e-05 2.45366926e+01]] Unrelaxed Cell: [[24.55065224 0. 0. ] [ 0. 24.55065224 0. ] [ 0. 0. 24.55065224]] Supercell Size: 6 Unrelaxed Cell: [[29.46078268 0. 0. ] [ 0. 29.46078268 0. ] [ 0. 0. 29.46078268]] Unrelaxed Cell Vector: [29.460782682900003, 0.0, 29.460782682900003, 0.0, 0.0, 29.460782682900003] Unrelaxed Cell Energy: -1753.91931722 Energy of Unrelaxed Cell With Vacancy: -1753.91931722 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:00:56 -1751.451434 0.0807 FIRE: 1 23:00:56 -1751.454445 0.0798 FIRE: 2 23:00:56 -1751.460308 0.0779 FIRE: 3 23:00:56 -1751.468712 0.0749 FIRE: 4 23:00:57 -1751.479211 0.0709 FIRE: 5 23:00:57 -1751.491244 0.0658 FIRE: 6 23:00:57 -1751.504173 0.0599 FIRE: 7 23:00:57 -1751.517328 0.0531 FIRE: 8 23:00:57 -1751.531330 0.0447 FIRE: 9 23:00:57 -1751.545158 0.0344 FIRE: 10 23:00:57 -1751.557339 0.0222 FIRE: 11 23:00:57 -1751.566061 0.0118 FIRE: 12 23:00:57 -1751.569727 0.0127 FIRE: 13 23:00:57 -1751.568180 0.0215 FIRE: 14 23:00:57 -1751.568348 0.0212 FIRE: 15 23:00:57 -1751.568677 0.0207 FIRE: 16 23:00:57 -1751.569149 0.0198 FIRE: 17 23:00:57 -1751.569742 0.0187 FIRE: 18 23:00:57 -1751.570426 0.0173 FIRE: 19 23:00:57 -1751.571170 0.0158 FIRE: 20 23:00:57 -1751.571938 0.0140 FIRE: 21 23:00:57 -1751.572776 0.0118 FIRE: 22 23:00:57 -1751.573638 0.0092 FIRE: 23 23:00:57 -1751.574458 0.0063 FIRE: 24 23:00:57 -1751.575155 0.0038 FIRE: 25 23:00:57 -1751.575653 0.0038 FIRE: 26 23:00:57 -1751.575921 0.0056 FIRE: 27 23:00:57 -1751.576003 0.0071 FIRE: 28 23:00:57 -1751.576022 0.0070 FIRE: 29 23:00:57 -1751.576060 0.0068 FIRE: 30 23:00:57 -1751.576115 0.0065 FIRE: 31 23:00:57 -1751.576184 0.0061 FIRE: 32 23:00:57 -1751.576265 0.0057 FIRE: 33 23:00:57 -1751.576353 0.0052 FIRE: 34 23:00:57 -1751.576446 0.0047 FIRE: 35 23:00:57 -1751.576550 0.0041 FIRE: 36 23:00:57 -1751.576660 0.0033 FIRE: 37 23:00:57 -1751.576770 0.0024 FIRE: 38 23:00:57 -1751.576874 0.0014 FIRE: 39 23:00:57 -1751.576964 0.0012 FIRE: 40 23:00:57 -1751.577038 0.0019 FIRE: 41 23:00:57 -1751.577104 0.0027 FIRE: 42 23:00:57 -1751.577172 0.0031 FIRE: 43 23:00:57 -1751.577252 0.0031 FIRE: 44 23:00:57 -1751.577344 0.0030 FIRE: 45 23:00:57 -1751.577429 0.0024 FIRE: 46 23:00:57 -1751.577474 0.0012 FIRE: 47 23:00:57 -1751.577457 0.0019 FIRE: 48 23:00:57 -1751.577460 0.0018 FIRE: 49 23:00:57 -1751.577465 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: 0.308892 Iterations: 182 Function evaluations: 396 Current VFE: 0.308891548712 Energy of Supercell: -1753.91931722 Unrelaxed Cell Volume: 25570.1244419 Current Relaxed Cell Volume: 25545.338468 Current Relaxation Volume: 24.7859738696 Current Cell: [[ 2.94512604e+01 0.00000000e+00 0.00000000e+00] [ 1.19168216e-04 2.94512607e+01 0.00000000e+00] [-1.71966454e-05 1.35125227e-05 2.94512605e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:01:10 -1751.580426 0.0018 FIRE: 1 23:01:10 -1751.580428 0.0017 FIRE: 2 23:01:10 -1751.580432 0.0017 FIRE: 3 23:01:10 -1751.580436 0.0016 FIRE: 4 23:01:10 -1751.580442 0.0015 FIRE: 5 23:01:10 -1751.580449 0.0014 FIRE: 6 23:01:10 -1751.580457 0.0013 FIRE: 7 23:01:10 -1751.580464 0.0012 FIRE: 8 23:01:10 -1751.580473 0.0010 FIRE: 9 23:01:10 -1751.580481 0.0008 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308837 Iterations: 162 Function evaluations: 361 Current VFE: 0.308836733751 Energy of Supercell: -1753.91931722 Unrelaxed Cell Volume: 25570.1244419 Current Relaxed Cell Volume: 25545.1840846 Current Relaxation Volume: 24.9403573153 Current Cell: [[ 2.94512042e+01 0.00000000e+00 0.00000000e+00] [ 1.17857742e-04 2.94511988e+01 0.00000000e+00] [-1.75029271e-05 1.37696715e-05 2.94512005e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 23:01:21 -1751.580481 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.308837 Iterations: 147 Function evaluations: 353 Step Time Energy fmax FIRE: 0 23:01:32 -1751.580481 0.0008 FIRE: 1 23:01:32 -1751.580482 0.0008 FIRE: 2 23:01:32 -1751.580483 0.0008 FIRE: 3 23:01:32 -1751.580484 0.0008 FIRE: 4 23:01:32 -1751.580485 0.0007 FIRE: 5 23:01:32 -1751.580487 0.0007 FIRE: 6 23:01:32 -1751.580489 0.0006 FIRE: 7 23:01:32 -1751.580491 0.0006 FIRE: 8 23:01:32 -1751.580494 0.0005 FIRE: 9 23:01:32 -1751.580497 0.0004 FIRE: 10 23:01:32 -1751.580500 0.0004 FIRE: 11 23:01:32 -1751.580502 0.0003 FIRE: 12 23:01:32 -1751.580505 0.0002 FIRE: 13 23:01:32 -1751.580507 0.0002 FIRE: 14 23:01:32 -1751.580509 0.0002 FIRE: 15 23:01:32 -1751.580511 0.0003 FIRE: 16 23:01:32 -1751.580511 0.0003 FIRE: 17 23:01:32 -1751.580512 0.0003 FIRE: 18 23:01:32 -1751.580512 0.0003 FIRE: 19 23:01:32 -1751.580512 0.0002 Optimization terminated successfully. Current function value: 0.308806 Iterations: 298 Function evaluations: 613 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.308805632458 Vacancy Formation Energy (unrelaxed): 0.437884267893 Unrelaxed Cell Volume: 25570.1244419 Relaxed Cell Volume: 25545.1840846 Relaxation Volume: 24.9403573153 Relaxed Cell Vector: [29.451102803599326, 3.0953830310473043e-06, 29.451102078450063, -2.2491382431942307e-05, 1.8973022819562188e-05, 29.451103519850346] Unrelaxed Cell Vector: [29.460782682900003, 0.0, 29.460782682900003, 0.0, 0.0, 29.460782682900003] Relaxed Cell: [[ 2.94511028e+01 0.00000000e+00 0.00000000e+00] [ 3.09538303e-06 2.94511021e+01 0.00000000e+00] [-2.24913824e-05 1.89730228e-05 2.94511035e+01]] Unrelaxed Cell: [[29.46078268 0. 0. ] [ 0. 29.46078268 0. ] [ 0. 0. 29.46078268]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.43788426789217283, 0.437884267846016, 0.4378842678925139] Formation Energy By Size: [0.30772130070818093, 0.3083705203627005, 0.3088056324581885] Relaxation Volume By Size: [25.02695309963201, 24.940321939026035, 24.940357315303118] [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: [0.43788427 0.43788427] Fitting Results: (array([4.37884268e-01, 6.05334991e-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, -0.08514356]), 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: [25.0269531 24.94032194] Fitting Results: (array([24.84943023, 11.36146369]), 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: [0.43788427 0.43788427] Fitting Results: (array([ 4.37884268e-01, -1.37961255e-08]), 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([ 0.30940331, -0.12909919]), 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: [24.94032194 24.94035732] Fitting Results: (array([ 2.49404059e+01, -1.04962580e-02]), 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: [0.43788427 0.43788427 0.43788427] Fitting Results: (array([4.37884268e-01, 1.00569239e-09]), array([1.3666874e-21]), 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, -0.09632139]), array([6.70195011e-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: [25.0269531 24.94032194 24.94035732] Fitting Results: (array([24.88944234, 8.46959775]), array([0.00044858]), 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: [0.43788427 0.43788427 0.43788427] Fitting Results: (array([ 4.37884268e-01, -9.98843428e-08, 3.50254759e-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([ 0.30968742, -0.31973739, 0.77562187]), 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: [25.0269531 24.94032194 24.94035732] Fitting Results: (array([ 25.01390944, -49.33136433, 200.66463465]), 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: [0.43788427 0.43788427 0.43788427] Fitting Results: (array([ 4.37884268e-01, -5.22446140e-08, 6.77044616e-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([ 0.30960468, -0.21424156, 1.49928187]), 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: [25.0269531 24.94032194 24.94035732] Fitting Results: (array([ 24.99250293, -22.03806274, 387.88598035]), 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: [0.43788427 0.43788427 0.43788427] Fitting Results: (array([ 4.37884268e-01, -3.65957929e-08, 1.80525545e-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([ 0.30955137, -0.17958802, 3.99764905]), 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: [25.0269531 24.94032194 24.94035732] Fitting Results: (array([ 24.97871146, -13.07268856, 1034.2498307 ]), 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([0.4378842677975888, 0.4378842679563849]) list([0.43788426786742907]) list([0.4378842680846832]) list([0.4378842680473189]) list([0.4378842680232459])] Formation Energy Fits By Size: [list([0.3090516688526881, 0.30940331390803466]) list([0.30920632622139804]) list([0.309687424482553]) list([0.30960468265745866]) list([0.3095513749839698])] Relaxation Volume Fits By Size: [list([24.84943022953778, 24.940405909090334]) list([24.889442335501627]) list([25.013909438265223]) list([24.992502927208314]) list([24.978711458375592])] [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" 0.4378842679563849 "source-unit" "eV" "source-std-uncert-value" 3.1101292734357194e-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" 4.91013044715 "source-unit" "angstrom" } "host-b" { "source-value" 4.91013044715 "source-unit" "angstrom" } "host-c" { "source-value" 4.91013044715 "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" 2.029999209748014 "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" 4.91013044715 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.91013044715 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.91013044715 "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" 0.30940331390803466 "source-unit" "eV" "source-std-uncert-value" 0.0002858078182325755 } "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" 4.91013044715 "source-unit" "angstrom" } "host-b" { "source-value" 4.91013044715 "source-unit" "angstrom" } "host-c" { "source-value" 4.91013044715 "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" 2.029999209748014 "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" 4.91013044715 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.91013044715 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.91013044715 "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" 24.940405909090334 "source-unit" "angstrom^3" "source-std-uncert-value" 0.26631149587899833 } "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" 4.91013044715 "source-unit" "angstrom" } "host-b" { "source-value" 4.91013044715 "source-unit" "angstrom" } "host-c" { "source-value" 4.91013044715 "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" ] } } ]