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: Pd fcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.82323013246] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.29292053 0. 0. ] [ 0. 15.29292053 0. ] [ 0. 0. 15.29292053]] Unrelaxed Cell Vector: [15.29292052984, 0.0, 15.29292052984, 0.0, 0.0, 15.29292052984] Unrelaxed Cell Energy: -2921.77869395 Energy of Unrelaxed Cell With Vacancy: -2921.77869395 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:50:42 -2898.952298 1.3128 FIRE: 1 01:50:42 -2899.077598 0.2678 FIRE: 2 01:50:42 -2899.034947 0.9055 FIRE: 3 01:50:42 -2899.065253 0.6688 FIRE: 4 01:50:42 -2899.095656 0.2602 FIRE: 5 01:50:42 -2899.097898 0.2030 FIRE: 6 01:50:42 -2899.098771 0.1874 FIRE: 7 01:50:42 -2899.100245 0.1575 FIRE: 8 01:50:42 -2899.101860 0.1156 FIRE: 9 01:50:42 -2899.103122 0.0651 FIRE: 10 01:50:42 -2899.103666 0.0210 FIRE: 11 01:50:42 -2899.103468 0.0439 FIRE: 12 01:50:42 -2899.103485 0.0431 FIRE: 13 01:50:42 -2899.103517 0.0415 FIRE: 14 01:50:42 -2899.103563 0.0392 FIRE: 15 01:50:42 -2899.103619 0.0361 FIRE: 16 01:50:42 -2899.103681 0.0325 FIRE: 17 01:50:42 -2899.103744 0.0283 FIRE: 18 01:50:42 -2899.103803 0.0238 FIRE: 19 01:50:42 -2899.103861 0.0184 FIRE: 20 01:50:42 -2899.103911 0.0126 FIRE: 21 01:50:42 -2899.103946 0.0128 FIRE: 22 01:50:42 -2899.103964 0.0146 FIRE: 23 01:50:42 -2899.103970 0.0187 FIRE: 24 01:50:42 -2899.103972 0.0185 FIRE: 25 01:50:42 -2899.103975 0.0181 FIRE: 26 01:50:42 -2899.103980 0.0175 FIRE: 27 01:50:42 -2899.103986 0.0167 FIRE: 28 01:50:42 -2899.103994 0.0157 FIRE: 29 01:50:42 -2899.104002 0.0146 FIRE: 30 01:50:42 -2899.104010 0.0134 FIRE: 31 01:50:42 -2899.104020 0.0118 FIRE: 32 01:50:42 -2899.104030 0.0106 FIRE: 33 01:50:42 -2899.104041 0.0094 FIRE: 34 01:50:42 -2899.104051 0.0079 FIRE: 35 01:50:42 -2899.104061 0.0064 FIRE: 36 01:50:42 -2899.104070 0.0066 FIRE: 37 01:50:42 -2899.104079 0.0079 FIRE: 38 01:50:42 -2899.104088 0.0086 FIRE: 39 01:50:42 -2899.104099 0.0084 FIRE: 40 01:50:42 -2899.104111 0.0072 FIRE: 41 01:50:42 -2899.104123 0.0047 FIRE: 42 01:50:42 -2899.104131 0.0015 FIRE: 43 01:50:42 -2899.104130 0.0029 FIRE: 44 01:50:42 -2899.104130 0.0028 FIRE: 45 01:50:42 -2899.104130 0.0026 FIRE: 46 01:50:42 -2899.104131 0.0022 FIRE: 47 01:50:42 -2899.104131 0.0018 FIRE: 48 01:50:42 -2899.104131 0.0013 FIRE: 49 01:50:42 -2899.104132 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.261105 Iterations: 282 Function evaluations: 531 Current VFE: 11.261105452 Energy of Supercell: -2921.77869395 Unrelaxed Cell Volume: 3576.60760059 Current Relaxed Cell Volume: 3576.07835805 Current Relaxation Volume: 0.529242546684 Current Cell: [[ 1.52921661e+01 0.00000000e+00 0.00000000e+00] [ 4.07797820e-08 1.52921664e+01 0.00000000e+00] [-2.31226398e-07 -8.50580657e-09 1.52921660e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:50:54 -2899.104390 0.0024 FIRE: 1 01:50:54 -2899.104391 0.0007 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.261105 Iterations: 125 Function evaluations: 305 Current VFE: 11.2611048772 Energy of Supercell: -2921.77869395 Unrelaxed Cell Volume: 3576.60760059 Current Relaxed Cell Volume: 3576.07762014 Current Relaxation Volume: 0.529980448678 Current Cell: [[ 1.52921650e+01 0.00000000e+00 0.00000000e+00] [ 4.18580523e-08 1.52921659e+01 0.00000000e+00] [-2.38058649e-07 -8.52334624e-09 1.52921645e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:51:01 -2899.104391 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.261105 Iterations: 108 Function evaluations: 272 Step Time Energy fmax FIRE: 0 01:51:07 -2899.104391 0.0007 FIRE: 1 01:51:07 -2899.104391 0.0003 FIRE: 2 01:51:07 -2899.104391 0.0004 FIRE: 3 01:51:07 -2899.104391 0.0003 FIRE: 4 01:51:07 -2899.104391 0.0001 FIRE: 5 01:51:07 -2899.104391 0.0002 FIRE: 6 01:51:07 -2899.104391 0.0002 FIRE: 7 01:51:07 -2899.104391 0.0002 FIRE: 8 01:51:07 -2899.104391 0.0001 FIRE: 9 01:51:07 -2899.104391 0.0001 FIRE: 10 01:51:07 -2899.104391 0.0000 FIRE: 11 01:51:07 -2899.104391 0.0000 FIRE: 12 01:51:07 -2899.104391 0.0000 FIRE: 13 01:51:07 -2899.104391 0.0000 FIRE: 14 01:51:07 -2899.104391 0.0000 FIRE: 15 01:51:07 -2899.104391 0.0000 FIRE: 16 01:51:07 -2899.104391 0.0000 FIRE: 17 01:51:07 -2899.104391 0.0000 FIRE: 18 01:51:07 -2899.104391 0.0000 FIRE: 19 01:51:07 -2899.104391 0.0000 Optimization terminated successfully. Current function value: 11.261105 Iterations: 191 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 11.2611047085 Vacancy Formation Energy (unrelaxed): 11.4131980232 Unrelaxed Cell Volume: 3576.60760059 Relaxed Cell Volume: 3576.07762014 Relaxation Volume: 0.529980448678 Relaxed Cell Vector: [15.292165266262598, 4.24019791345818e-08, 15.29216469277128, -2.4115139475288236e-07, -8.638062349924088e-09, 15.292165602556345] Unrelaxed Cell Vector: [15.29292052984, 0.0, 15.29292052984, 0.0, 0.0, 15.29292052984] Relaxed Cell: [[ 1.52921653e+01 0.00000000e+00 0.00000000e+00] [ 4.24019791e-08 1.52921647e+01 0.00000000e+00] [-2.41151395e-07 -8.63806235e-09 1.52921656e+01]] Unrelaxed Cell: [[15.29292053 0. 0. ] [ 0. 15.29292053 0. ] [ 0. 0. 15.29292053]] Supercell Size: 5 Unrelaxed Cell: [[19.11615066 0. 0. ] [ 0. 19.11615066 0. ] [ 0. 0. 19.11615066]] Unrelaxed Cell Vector: [19.1161506623, 0.0, 19.1161506623, 0.0, 0.0, 19.1161506623] Unrelaxed Cell Energy: -5706.59901162 Energy of Unrelaxed Cell With Vacancy: -5706.59901162 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:51:19 -5683.772616 1.3128 FIRE: 1 01:51:19 -5683.897942 0.2679 FIRE: 2 01:51:19 -5683.855391 0.9054 FIRE: 3 01:51:19 -5683.885735 0.6687 FIRE: 4 01:51:19 -5683.916124 0.2602 FIRE: 5 01:51:19 -5683.918163 0.2034 FIRE: 6 01:51:19 -5683.919038 0.1878 FIRE: 7 01:51:19 -5683.920521 0.1577 FIRE: 8 01:51:19 -5683.922163 0.1157 FIRE: 9 01:51:19 -5683.923478 0.0652 FIRE: 10 01:51:19 -5683.924107 0.0221 FIRE: 11 01:51:19 -5683.924013 0.0424 FIRE: 12 01:51:19 -5683.924031 0.0416 FIRE: 13 01:51:19 -5683.924064 0.0401 FIRE: 14 01:51:19 -5683.924111 0.0379 FIRE: 15 01:51:19 -5683.924169 0.0350 FIRE: 16 01:51:19 -5683.924233 0.0315 FIRE: 17 01:51:19 -5683.924300 0.0275 FIRE: 18 01:51:19 -5683.924365 0.0232 FIRE: 19 01:51:19 -5683.924431 0.0181 FIRE: 20 01:51:19 -5683.924492 0.0126 FIRE: 21 01:51:19 -5683.924544 0.0140 FIRE: 22 01:51:19 -5683.924585 0.0160 FIRE: 23 01:51:19 -5683.924619 0.0180 FIRE: 24 01:51:19 -5683.924655 0.0229 FIRE: 25 01:51:19 -5683.924705 0.0252 FIRE: 26 01:51:19 -5683.924772 0.0242 FIRE: 27 01:51:19 -5683.924850 0.0194 FIRE: 28 01:51:19 -5683.924913 0.0107 FIRE: 29 01:51:19 -5683.924934 0.0068 FIRE: 30 01:51:19 -5683.924936 0.0066 FIRE: 31 01:51:19 -5683.924938 0.0060 FIRE: 32 01:51:19 -5683.924941 0.0053 FIRE: 33 01:51:19 -5683.924945 0.0044 FIRE: 34 01:51:19 -5683.924948 0.0033 FIRE: 35 01:51:19 -5683.924951 0.0022 FIRE: 36 01:51:19 -5683.924953 0.0019 FIRE: 37 01:51:19 -5683.924955 0.0023 FIRE: 38 01:51:19 -5683.924957 0.0025 FIRE: 39 01:51:19 -5683.924958 0.0025 FIRE: 40 01:51:19 -5683.924961 0.0027 FIRE: 41 01:51:19 -5683.924963 0.0024 FIRE: 42 01:51:19 -5683.924966 0.0018 FIRE: 43 01:51:19 -5683.924968 0.0017 FIRE: 44 01:51:20 -5683.924969 0.0023 FIRE: 45 01:51:20 -5683.924969 0.0022 FIRE: 46 01:51:20 -5683.924969 0.0021 FIRE: 47 01:51:20 -5683.924969 0.0019 FIRE: 48 01:51:20 -5683.924970 0.0017 FIRE: 49 01:51:20 -5683.924970 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260710 Iterations: 283 Function evaluations: 514 Current VFE: 11.2607103668 Energy of Supercell: -5706.59901162 Unrelaxed Cell Volume: 6985.56171991 Current Relaxed Cell Volume: 6985.03230016 Current Relaxation Volume: 0.529419749409 Current Cell: [[ 1.91156681e+01 0.00000000e+00 0.00000000e+00] [ 3.48069634e-07 1.91156681e+01 0.00000000e+00] [-7.78165860e-07 -6.42281510e-07 1.91156670e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:51:45 -5683.925103 0.0012 FIRE: 1 01:51:45 -5683.925104 0.0005 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260710 Iterations: 121 Function evaluations: 302 Current VFE: 11.2607098276 Energy of Supercell: -5706.59901162 Unrelaxed Cell Volume: 6985.56171991 Current Relaxed Cell Volume: 6985.03196893 Current Relaxation Volume: 0.529750979461 Current Cell: [[ 1.91156675e+01 0.00000000e+00 0.00000000e+00] [ 3.50246109e-07 1.91156676e+01 0.00000000e+00] [-7.83033926e-07 -6.62354422e-07 1.91156671e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:51:58 -5683.925104 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260710 Iterations: 125 Function evaluations: 282 Step Time Energy fmax FIRE: 0 01:52:10 -5683.925104 0.0005 FIRE: 1 01:52:10 -5683.925104 0.0004 FIRE: 2 01:52:10 -5683.925104 0.0002 FIRE: 3 01:52:10 -5683.925104 0.0003 FIRE: 4 01:52:10 -5683.925104 0.0003 FIRE: 5 01:52:10 -5683.925104 0.0003 FIRE: 6 01:52:10 -5683.925105 0.0002 FIRE: 7 01:52:10 -5683.925105 0.0001 FIRE: 8 01:52:11 -5683.925105 0.0001 FIRE: 9 01:52:11 -5683.925105 0.0001 FIRE: 10 01:52:11 -5683.925105 0.0001 FIRE: 11 01:52:11 -5683.925105 0.0001 FIRE: 12 01:52:11 -5683.925105 0.0001 FIRE: 13 01:52:11 -5683.925105 0.0000 FIRE: 14 01:52:11 -5683.925105 0.0000 FIRE: 15 01:52:11 -5683.925105 0.0000 FIRE: 16 01:52:11 -5683.925105 0.0000 FIRE: 17 01:52:11 -5683.925105 0.0000 FIRE: 18 01:52:11 -5683.925105 0.0000 FIRE: 19 01:52:11 -5683.925105 0.0000 Optimization terminated successfully. Current function value: 11.260709 Iterations: 169 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 11.2607090421 Vacancy Formation Energy (unrelaxed): 11.4131980233 Unrelaxed Cell Volume: 6985.56171991 Relaxed Cell Volume: 6985.03196893 Relaxation Volume: 0.529750979461 Relaxed Cell Vector: [19.115666768563827, 3.455542883998383e-07, 19.115667352142914, -7.979807005601768e-07, -6.622122568422867e-07, 19.115667537479155] Unrelaxed Cell Vector: [19.1161506623, 0.0, 19.1161506623, 0.0, 0.0, 19.1161506623] Relaxed Cell: [[ 1.91156668e+01 0.00000000e+00 0.00000000e+00] [ 3.45554288e-07 1.91156674e+01 0.00000000e+00] [-7.97980701e-07 -6.62212257e-07 1.91156675e+01]] Unrelaxed Cell: [[19.11615066 0. 0. ] [ 0. 19.11615066 0. ] [ 0. 0. 19.11615066]] Supercell Size: 6 Unrelaxed Cell: [[22.93938079 0. 0. ] [ 0. 22.93938079 0. ] [ 0. 0. 22.93938079]] Unrelaxed Cell Vector: [22.939380794759998, 0.0, 22.939380794759998, 0.0, 0.0, 22.939380794759998] Unrelaxed Cell Energy: -9861.00309209 Energy of Unrelaxed Cell With Vacancy: -9861.00309209 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:52:29 -9838.176696 1.3128 FIRE: 1 01:52:29 -9838.302022 0.2679 FIRE: 2 01:52:29 -9838.259472 0.9054 FIRE: 3 01:52:29 -9838.289817 0.6687 FIRE: 4 01:52:29 -9838.320211 0.2602 FIRE: 5 01:52:29 -9838.322267 0.2034 FIRE: 6 01:52:29 -9838.323142 0.1877 FIRE: 7 01:52:29 -9838.324625 0.1577 FIRE: 8 01:52:29 -9838.326265 0.1157 FIRE: 9 01:52:29 -9838.327574 0.0652 FIRE: 10 01:52:29 -9838.328192 0.0219 FIRE: 11 01:52:29 -9838.328083 0.0424 FIRE: 12 01:52:29 -9838.328101 0.0417 FIRE: 13 01:52:29 -9838.328134 0.0401 FIRE: 14 01:52:29 -9838.328182 0.0379 FIRE: 15 01:52:29 -9838.328240 0.0350 FIRE: 16 01:52:29 -9838.328305 0.0315 FIRE: 17 01:52:29 -9838.328372 0.0275 FIRE: 18 01:52:29 -9838.328438 0.0232 FIRE: 19 01:52:29 -9838.328505 0.0181 FIRE: 20 01:52:29 -9838.328568 0.0126 FIRE: 21 01:52:29 -9838.328623 0.0137 FIRE: 22 01:52:29 -9838.328667 0.0158 FIRE: 23 01:52:30 -9838.328706 0.0179 FIRE: 24 01:52:30 -9838.328748 0.0228 FIRE: 25 01:52:30 -9838.328806 0.0251 FIRE: 26 01:52:30 -9838.328884 0.0241 FIRE: 27 01:52:30 -9838.328977 0.0193 FIRE: 28 01:52:30 -9838.329059 0.0106 FIRE: 29 01:52:30 -9838.329104 0.0069 FIRE: 30 01:52:30 -9838.329111 0.0120 FIRE: 31 01:52:30 -9838.329115 0.0114 FIRE: 32 01:52:30 -9838.329121 0.0102 FIRE: 33 01:52:30 -9838.329130 0.0085 FIRE: 34 01:52:30 -9838.329139 0.0063 FIRE: 35 01:52:30 -9838.329146 0.0039 FIRE: 36 01:52:30 -9838.329152 0.0023 FIRE: 37 01:52:30 -9838.329154 0.0023 FIRE: 38 01:52:30 -9838.329155 0.0040 FIRE: 39 01:52:30 -9838.329155 0.0040 FIRE: 40 01:52:30 -9838.329155 0.0039 FIRE: 41 01:52:30 -9838.329156 0.0037 FIRE: 42 01:52:30 -9838.329156 0.0035 FIRE: 43 01:52:30 -9838.329157 0.0032 FIRE: 44 01:52:30 -9838.329158 0.0029 FIRE: 45 01:52:30 -9838.329159 0.0025 FIRE: 46 01:52:30 -9838.329160 0.0021 FIRE: 47 01:52:30 -9838.329161 0.0019 FIRE: 48 01:52:30 -9838.329162 0.0018 FIRE: 49 01:52:30 -9838.329163 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260653 Iterations: 274 Function evaluations: 523 Current VFE: 11.2606528689 Energy of Supercell: -9861.00309209 Unrelaxed Cell Volume: 12071.050652 Current Relaxed Cell Volume: 12070.5222797 Current Relaxation Volume: 0.528372321392 Current Cell: [[2.29390460e+01 0.00000000e+00 0.00000000e+00] [5.10488649e-07 2.29390475e+01 0.00000000e+00] [6.35857751e-07 4.04973958e-07 2.29390447e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:53:12 -9838.329241 0.0015 FIRE: 1 01:53:12 -9838.329245 0.0012 FIRE: 2 01:53:12 -9838.329251 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260644 Iterations: 123 Function evaluations: 295 Current VFE: 11.2606435075 Energy of Supercell: -9861.00309209 Unrelaxed Cell Volume: 12071.050652 Current Relaxed Cell Volume: 12070.5215459 Current Relaxation Volume: 0.529106097754 Current Cell: [[2.29390451e+01 0.00000000e+00 0.00000000e+00] [5.18411486e-07 2.29390450e+01 0.00000000e+00] [6.34452565e-07 4.09066819e-07 2.29390468e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 01:53:35 -9838.329251 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 11.260644 Iterations: 96 Function evaluations: 261 Step Time Energy fmax FIRE: 0 01:53:56 -9838.329251 0.0009 FIRE: 1 01:53:56 -9838.329252 0.0007 FIRE: 2 01:53:56 -9838.329255 0.0008 FIRE: 3 01:53:56 -9838.329258 0.0005 FIRE: 4 01:53:56 -9838.329259 0.0004 FIRE: 5 01:53:56 -9838.329259 0.0005 FIRE: 6 01:53:56 -9838.329259 0.0003 FIRE: 7 01:53:56 -9838.329259 0.0002 FIRE: 8 01:53:56 -9838.329259 0.0003 FIRE: 9 01:53:56 -9838.329259 0.0002 FIRE: 10 01:53:56 -9838.329259 0.0002 FIRE: 11 01:53:56 -9838.329259 0.0001 FIRE: 12 01:53:56 -9838.329259 0.0001 FIRE: 13 01:53:56 -9838.329259 0.0001 FIRE: 14 01:53:56 -9838.329259 0.0001 FIRE: 15 01:53:56 -9838.329259 0.0001 FIRE: 16 01:53:56 -9838.329259 0.0001 FIRE: 17 01:53:56 -9838.329260 0.0001 FIRE: 18 01:53:56 -9838.329260 0.0001 FIRE: 19 01:53:56 -9838.329260 0.0001 Optimization terminated successfully. Current function value: 11.260635 Iterations: 173 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 11.2606345206 Vacancy Formation Energy (unrelaxed): 11.4131980234 Unrelaxed Cell Volume: 12071.050652 Relaxed Cell Volume: 12070.5215459 Relaxation Volume: 0.529106097754 Relaxed Cell Vector: [22.939044358179302, 5.159259564661881e-07, 22.939045194392037, 6.284100856750918e-07, 4.2420400769520216e-07, 22.939045856773042] Unrelaxed Cell Vector: [22.939380794759998, 0.0, 22.939380794759998, 0.0, 0.0, 22.939380794759998] Relaxed Cell: [[2.29390444e+01 0.00000000e+00 0.00000000e+00] [5.15925956e-07 2.29390452e+01 0.00000000e+00] [6.28410086e-07 4.24204008e-07 2.29390459e+01]] Unrelaxed Cell: [[22.93938079 0. 0. ] [ 0. 22.93938079 0. ] [ 0. 0. 22.93938079]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [11.413198023194127, 11.413198023252335, 11.413198023414225] Formation Energy By Size: [11.261104708493349, 11.260709042058807, 11.260634520645908] Relaxation Volume By Size: [0.5299804486780886, 0.5297509794609141, 0.5291060977542656] [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: [11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, -7.63396468e-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: [11.26110471 11.26070904] Fitting Results: (array([11.26029392, 0.05189068]), 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: [0.52998045 0.52975098] Fitting Results: (array([0.52951022, 0.03009432]), 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: [11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, -4.80341457e-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: [11.26070904 11.26063452] Fitting Results: (array([11.26053216, 0.02211075]), 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: [0.52975098 0.5291061 ] Fitting Results: (array([0.52822027, 0.19133853]), 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: [11.41319802 11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, -1.79072132e-08]), array([5.66144488e-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: [11.26110471 11.26070904 11.26063452] Fitting Results: (array([11.2603987, 0.0443177]), array([3.07623501e-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: [0.52998045 0.52975098 0.5291061 ] Fitting Results: (array([0.52894289, 0.07109839]), array([9.01862573e-08]), 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: [11.41319802 11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, -2.23248992e-07, 7.12874519e-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: [11.26110471 11.26070904 11.26063452] Fitting Results: (array([11.26072464, -0.10704659, 0.52548365]), 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: [0.52998045 0.52975098 0.5291061 ] Fitting Results: (array([ 0.52717806, 0.89066426, -2.84524476]), 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: [11.41319802 11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, -1.26287715e-07, 1.37799086e-06]), 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: [11.26110471 11.26070904 11.26063452] Fitting Results: (array([11.26066858, -0.03557319, 1.01576314]), 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: [0.52998045 0.52975098 0.5291061 ] Fitting Results: (array([ 0.52748158, 0.50366969, -5.49987573]), 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: [11.41319802 11.41319802 11.41319802] Fitting Results: (array([ 1.14131980e+01, -9.44376244e-08, 3.67424161e-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: [11.26110471 11.26070904 11.26063452] Fitting Results: (array([11.26063247, -0.01209542, 2.70840636]), 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: [0.52998045 0.52975098 0.5291061 ] Fitting Results: (array([ 0.52767713, 0.37654871, -14.6647361 ]), 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([11.413198023313393, 11.413198023636609]) list([11.41319802345555]) list([11.413198023897731]) list([11.413198023821684]) list([11.413198023772681])] Formation Energy Fits By Size: [list([11.260293916619279, 11.26053215606775]) list([11.260398696952928]) list([11.260724640920163]) list([11.26066858335167]) list([11.260632467414473])] Relaxation Volume Fits By Size: [list([0.5295102248724028, 0.5282202712341444]) list([0.5289428890534642]) list([0.5271780570363457]) list([0.5274815821867608]) list([0.5276771328601403])] [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" 11.413198023636609 "source-unit" "eV" "source-std-uncert-value" 8.9868081014821e-06 } "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" 3.82323013246 "source-unit" "angstrom" } "host-b" { "source-value" 3.82323013246 "source-unit" "angstrom" } "host-c" { "source-value" 3.82323013246 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 11.413198023234214 "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" 3.82323013246 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.82323013246 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.82323013246 "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" [ "Pd" ] } } { "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" 11.26053215606775 "source-unit" "eV" "source-std-uncert-value" 0.00019269452801804696 } "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" 3.82323013246 "source-unit" "angstrom" } "host-b" { "source-value" 3.82323013246 "source-unit" "angstrom" } "host-c" { "source-value" 3.82323013246 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 11.413198023234214 "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" 3.82323013246 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.82323013246 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.82323013246 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.5282202712341444 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0012967903165716679 } "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" 3.82323013246 "source-unit" "angstrom" } "host-b" { "source-value" 3.82323013246 "source-unit" "angstrom" } "host-c" { "source-value" 3.82323013246 "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" [ "Pd" ] } } ]