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: Ni fcc EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 [3.5199994325637833] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07999773 0. 0. ] [ 0. 14.07999773 0. ] [ 0. 0. 14.07999773]] Unrelaxed Cell Vector: [14.079997730255133, 0.0, 14.079997730255133, 0.0, 0.0, 14.079997730255133] Unrelaxed Cell Energy: -1139.1999995773765 Energy of Unrelaxed Cell With Vacancy: -1139.1999995773765 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:51 -1133.136052* 0.1112 FIRE: 1 14:02:51 -1133.138020* 0.1012 FIRE: 2 14:02:51 -1133.141262* 0.0822 FIRE: 3 14:02:51 -1133.144660* 0.0556 FIRE: 4 14:02:51 -1133.147124* 0.0240 FIRE: 5 14:02:51 -1133.148103* 0.0194 FIRE: 6 14:02:51 -1133.147927* 0.0333 FIRE: 7 14:02:51 -1133.148014* 0.0321 FIRE: 8 14:02:51 -1133.148178* 0.0299 FIRE: 9 14:02:51 -1133.148398* 0.0266 FIRE: 10 14:02:51 -1133.148647* 0.0225 FIRE: 11 14:02:51 -1133.148897* 0.0179 FIRE: 12 14:02:51 -1133.149118* 0.0130 FIRE: 13 14:02:51 -1133.149289* 0.0078 FIRE: 14 14:02:51 -1133.149406* 0.0052 FIRE: 15 14:02:51 -1133.149451* 0.0067 FIRE: 16 14:02:51 -1133.149453* 0.0067 FIRE: 17 14:02:51 -1133.149458* 0.0065 FIRE: 18 14:02:51 -1133.149465* 0.0063 FIRE: 19 14:02:51 -1133.149473* 0.0061 FIRE: 20 14:02:51 -1133.149483* 0.0057 FIRE: 21 14:02:51 -1133.149495* 0.0054 FIRE: 22 14:02:51 -1133.149507* 0.0049 FIRE: 23 14:02:51 -1133.149522* 0.0044 FIRE: 24 14:02:51 -1133.149538* 0.0041 FIRE: 25 14:02:51 -1133.149555* 0.0038 FIRE: 26 14:02:51 -1133.149573* 0.0034 FIRE: 27 14:02:51 -1133.149591* 0.0029 FIRE: 28 14:02:51 -1133.149609* 0.0024 FIRE: 29 14:02:51 -1133.149626* 0.0027 FIRE: 30 14:02:51 -1133.149643* 0.0028 FIRE: 31 14:02:51 -1133.149660* 0.0026 FIRE: 32 14:02:51 -1133.149676* 0.0021 FIRE: 33 14:02:51 -1133.149688* 0.0011 FIRE: 34 14:02:51 -1133.149690* 0.0006 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599097 Iterations: 457 Function evaluations: 803 Current VFE: 1.5990967082657335 Energy of Supercell: -1139.1999995773765 Unrelaxed Cell Volume: 2791.307962093973 Current Relaxed Cell Volume: 2788.860798462541 Current Relaxation Volume: 2.4471636314319767 Current Cell: [[ 1.40758821e+01 0.00000000e+00 0.00000000e+00] [ 1.48991066e-06 1.40758819e+01 0.00000000e+00] [ 3.37268037e-07 -7.42989059e-07 1.40758815e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:54 -1133.150903* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599097 Iterations: 112 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:55 -1133.150903* 0.0010 FIRE: 1 14:02:55 -1133.150903* 0.0009 FIRE: 2 14:02:55 -1133.150904* 0.0007 FIRE: 3 14:02:55 -1133.150904* 0.0004 FIRE: 4 14:02:55 -1133.150905* 0.0002 FIRE: 5 14:02:55 -1133.150905* 0.0003 FIRE: 6 14:02:55 -1133.150905* 0.0005 FIRE: 7 14:02:55 -1133.150905* 0.0005 FIRE: 8 14:02:55 -1133.150905* 0.0004 FIRE: 9 14:02:55 -1133.150905* 0.0004 FIRE: 10 14:02:55 -1133.150905* 0.0003 FIRE: 11 14:02:55 -1133.150905* 0.0003 FIRE: 12 14:02:55 -1133.150905* 0.0002 FIRE: 13 14:02:55 -1133.150905* 0.0002 FIRE: 14 14:02:55 -1133.150905* 0.0001 FIRE: 15 14:02:55 -1133.150905* 0.0001 FIRE: 16 14:02:55 -1133.150905* 0.0001 FIRE: 17 14:02:55 -1133.150905* 0.0001 FIRE: 18 14:02:55 -1133.150905* 0.0001 FIRE: 19 14:02:55 -1133.150905* 0.0001 FIRE: 20 14:02:55 -1133.150905* 0.0001 Optimization terminated successfully. Current function value: 1.599095 Iterations: 162 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5990946021386208 Vacancy Formation Energy (unrelaxed): 1.6139472939603365 Unrelaxed Cell Volume: 2791.307962093973 Relaxed Cell Volume: 2788.860798462541 Relaxation Volume: 2.4471636314319767 Relaxed Cell Vector: [14.075880720969076, 1.4853390202059663e-06, 14.075881090477344, 3.360092295837801e-07, -7.61670254511243e-07, 14.075880497292601] Unrelaxed Cell Vector: [14.079997730255133, 0.0, 14.079997730255133, 0.0, 0.0, 14.079997730255133] Relaxed Cell: [[ 1.40758807e+01 0.00000000e+00 0.00000000e+00] [ 1.48533902e-06 1.40758811e+01 0.00000000e+00] [ 3.36009230e-07 -7.61670255e-07 1.40758805e+01]] Unrelaxed Cell: [[14.07999773 0. 0. ] [ 0. 14.07999773 0. ] [ 0. 0. 14.07999773]] Supercell Size: 5 Unrelaxed Cell: [[17.59999716 0. 0. ] [ 0. 17.59999716 0. ] [ 0. 0. 17.59999716]] Unrelaxed Cell Vector: [17.599997162818916, 0.0, 17.599997162818916, 0.0, 0.0, 17.599997162818916] Unrelaxed Cell Energy: -2224.9999991746295 Energy of Unrelaxed Cell With Vacancy: -2224.9999991746295 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:57 -2218.936052* 0.1112 FIRE: 1 14:02:57 -2218.938020* 0.1013 FIRE: 2 14:02:57 -2218.941263* 0.0822 FIRE: 3 14:02:57 -2218.944664* 0.0556 FIRE: 4 14:02:57 -2218.947139* 0.0241 FIRE: 5 14:02:57 -2218.948146* 0.0195 FIRE: 6 14:02:57 -2218.948015* 0.0332 FIRE: 7 14:02:57 -2218.948103* 0.0320 FIRE: 8 14:02:57 -2218.948269* 0.0298 FIRE: 9 14:02:57 -2218.948493* 0.0265 FIRE: 10 14:02:57 -2218.948746* 0.0224 FIRE: 11 14:02:57 -2218.949000* 0.0178 FIRE: 12 14:02:57 -2218.949227* 0.0130 FIRE: 13 14:02:57 -2218.949404* 0.0078 FIRE: 14 14:02:57 -2218.949529* 0.0053 FIRE: 15 14:02:57 -2218.949586* 0.0067 FIRE: 16 14:02:57 -2218.949588* 0.0123 FIRE: 17 14:02:57 -2218.949594* 0.0122 FIRE: 18 14:02:57 -2218.949604* 0.0119 FIRE: 19 14:02:57 -2218.949619* 0.0114 FIRE: 20 14:02:57 -2218.949637* 0.0108 FIRE: 21 14:02:57 -2218.949659* 0.0100 FIRE: 22 14:02:57 -2218.949682* 0.0091 FIRE: 23 14:02:57 -2218.949706* 0.0082 FIRE: 24 14:02:57 -2218.949732* 0.0070 FIRE: 25 14:02:57 -2218.949759* 0.0055 FIRE: 26 14:02:57 -2218.949786* 0.0039 FIRE: 27 14:02:57 -2218.949811* 0.0025 FIRE: 28 14:02:57 -2218.949832* 0.0027 FIRE: 29 14:02:57 -2218.949851* 0.0033 FIRE: 30 14:02:57 -2218.949871* 0.0040 FIRE: 31 14:02:57 -2218.949894* 0.0045 FIRE: 32 14:02:57 -2218.949923* 0.0044 FIRE: 33 14:02:57 -2218.949955* 0.0036 FIRE: 34 14:02:57 -2218.949982* 0.0022 FIRE: 35 14:02:57 -2218.949994* 0.0013 FIRE: 36 14:02:57 -2218.949988* 0.0022 FIRE: 37 14:02:57 -2218.949989* 0.0021 FIRE: 38 14:02:57 -2218.949991* 0.0019 FIRE: 39 14:02:57 -2218.949993* 0.0016 FIRE: 40 14:02:57 -2218.949995* 0.0013 FIRE: 41 14:02:57 -2218.949997* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599381 Iterations: 465 Function evaluations: 817 Current VFE: 1.5993812095275644 Energy of Supercell: -2224.9999991746295 Unrelaxed Cell Volume: 5451.773363464786 Current Relaxed Cell Volume: 5449.327226589887 Current Relaxation Volume: 2.4461368748989116 Current Cell: [[ 1.75973639e+01 0.00000000e+00 0.00000000e+00] [ 5.45538028e-07 1.75973651e+01 0.00000000e+00] [ 3.25466143e-07 -1.84421781e-07 1.75973644e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:03 -2218.950618* 0.0011 FIRE: 1 14:03:03 -2218.950618* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599381 Iterations: 110 Function evaluations: 278 Current VFE: 1.5993806917513211 Energy of Supercell: -2224.9999991746295 Unrelaxed Cell Volume: 5451.773363464786 Current Relaxed Cell Volume: 5449.327225149597 Current Relaxation Volume: 2.4461383151883638 Current Cell: [[ 1.75973639e+01 0.00000000e+00 0.00000000e+00] [ 5.59064456e-07 1.75973651e+01 0.00000000e+00] [ 3.25445331e-07 -1.89047818e-07 1.75973644e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:06 -2218.950618* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599381 Iterations: 104 Function evaluations: 264 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:08 -2218.950618* 0.0009 FIRE: 1 14:03:08 -2218.950619* 0.0007 FIRE: 2 14:03:08 -2218.950620* 0.0006 FIRE: 3 14:03:08 -2218.950620* 0.0004 FIRE: 4 14:03:08 -2218.950620* 0.0002 FIRE: 5 14:03:08 -2218.950621* 0.0005 FIRE: 6 14:03:08 -2218.950621* 0.0005 FIRE: 7 14:03:08 -2218.950621* 0.0005 FIRE: 8 14:03:08 -2218.950621* 0.0004 FIRE: 9 14:03:08 -2218.950621* 0.0004 FIRE: 10 14:03:08 -2218.950621* 0.0003 FIRE: 11 14:03:08 -2218.950621* 0.0002 FIRE: 12 14:03:08 -2218.950621* 0.0002 FIRE: 13 14:03:08 -2218.950621* 0.0001 FIRE: 14 14:03:08 -2218.950621* 0.0001 FIRE: 15 14:03:08 -2218.950621* 0.0002 FIRE: 16 14:03:08 -2218.950621* 0.0002 FIRE: 17 14:03:08 -2218.950621* 0.0002 FIRE: 18 14:03:08 -2218.950621* 0.0002 FIRE: 19 14:03:08 -2218.950621* 0.0001 FIRE: 20 14:03:08 -2218.950621* 0.0000 Optimization terminated successfully. Current function value: 1.599378 Iterations: 168 Function evaluations: 398 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5993779631530742 Vacancy Formation Energy (unrelaxed): 1.6139472939553343 Unrelaxed Cell Volume: 5451.773363464786 Relaxed Cell Volume: 5449.327225149597 Relaxation Volume: 2.4461383151883638 Relaxed Cell Vector: [17.5973634112943, 5.650055110276803e-07, 17.59736481755164, 3.3012240359392466e-07, -1.9174168966960382e-07, 17.597364200083266] Unrelaxed Cell Vector: [17.599997162818916, 0.0, 17.599997162818916, 0.0, 0.0, 17.599997162818916] Relaxed Cell: [[ 1.75973634e+01 0.00000000e+00 0.00000000e+00] [ 5.65005511e-07 1.75973648e+01 0.00000000e+00] [ 3.30122404e-07 -1.91741690e-07 1.75973642e+01]] Unrelaxed Cell: [[17.59999716 0. 0. ] [ 0. 17.59999716 0. ] [ 0. 0. 17.59999716]] Supercell Size: 6 Unrelaxed Cell: [[21.1199966 0. 0. ] [ 0. 21.1199966 0. ] [ 0. 0. 21.1199966]] Unrelaxed Cell Vector: [21.119996595382702, 0.0, 21.119996595382702, 0.0, 0.0, 21.119996595382702] Unrelaxed Cell Energy: -3844.7999985733 Energy of Unrelaxed Cell With Vacancy: -3844.7999985733 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:11 -3838.736051* 0.1112 FIRE: 1 14:03:11 -3838.738019* 0.1013 FIRE: 2 14:03:11 -3838.741262* 0.0822 FIRE: 3 14:03:11 -3838.744664* 0.0556 FIRE: 4 14:03:11 -3838.747139* 0.0241 FIRE: 5 14:03:11 -3838.748147* 0.0195 FIRE: 6 14:03:11 -3838.748018* 0.0332 FIRE: 7 14:03:11 -3838.748107* 0.0320 FIRE: 8 14:03:11 -3838.748273* 0.0298 FIRE: 9 14:03:11 -3838.748496* 0.0265 FIRE: 10 14:03:11 -3838.748750* 0.0224 FIRE: 11 14:03:11 -3838.749005* 0.0179 FIRE: 12 14:03:11 -3838.749233* 0.0130 FIRE: 13 14:03:11 -3838.749412* 0.0078 FIRE: 14 14:03:11 -3838.749539* 0.0053 FIRE: 15 14:03:11 -3838.749599* 0.0067 FIRE: 16 14:03:11 -3838.749605* 0.0123 FIRE: 17 14:03:11 -3838.749611* 0.0122 FIRE: 18 14:03:11 -3838.749621* 0.0119 FIRE: 19 14:03:11 -3838.749636* 0.0114 FIRE: 20 14:03:11 -3838.749655* 0.0108 FIRE: 21 14:03:11 -3838.749677* 0.0100 FIRE: 22 14:03:11 -3838.749701* 0.0091 FIRE: 23 14:03:11 -3838.749726* 0.0082 FIRE: 24 14:03:11 -3838.749753* 0.0070 FIRE: 25 14:03:11 -3838.749782* 0.0056 FIRE: 26 14:03:11 -3838.749811* 0.0039 FIRE: 27 14:03:11 -3838.749838* 0.0026 FIRE: 28 14:03:11 -3838.749863* 0.0027 FIRE: 29 14:03:11 -3838.749886* 0.0034 FIRE: 30 14:03:11 -3838.749910* 0.0040 FIRE: 31 14:03:11 -3838.749940* 0.0045 FIRE: 32 14:03:11 -3838.749976* 0.0044 FIRE: 33 14:03:11 -3838.750018* 0.0035 FIRE: 34 14:03:11 -3838.750058* 0.0021 FIRE: 35 14:03:11 -3838.750084* 0.0012 FIRE: 36 14:03:11 -3838.750094* 0.0021 FIRE: 37 14:03:11 -3838.750095* 0.0020 FIRE: 38 14:03:11 -3838.750097* 0.0018 FIRE: 39 14:03:11 -3838.750100* 0.0016 FIRE: 40 14:03:11 -3838.750103* 0.0012 FIRE: 41 14:03:11 -3838.750105* 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599534 Iterations: 262 Function evaluations: 498 Current VFE: 1.5995344253042276 Energy of Supercell: -3844.7999985733 Unrelaxed Cell Volume: 9420.664372067156 Current Relaxed Cell Volume: 9418.219299454198 Current Relaxation Volume: 2.445072612958029 Current Cell: [[ 2.11181698e+01 0.00000000e+00 0.00000000e+00] [ 1.37070181e-07 2.11181692e+01 0.00000000e+00] [ 4.34711154e-07 -1.33097339e-06 2.11181687e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:16 -3838.750464* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599534 Iterations: 102 Function evaluations: 269 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:19 -3838.750464* 0.0009 FIRE: 1 14:03:19 -3838.750465* 0.0007 FIRE: 2 14:03:19 -3838.750466* 0.0005 FIRE: 3 14:03:19 -3838.750468* 0.0004 FIRE: 4 14:03:19 -3838.750470* 0.0004 FIRE: 5 14:03:19 -3838.750471* 0.0005 FIRE: 6 14:03:19 -3838.750472* 0.0006 FIRE: 7 14:03:19 -3838.750474* 0.0006 FIRE: 8 14:03:19 -3838.750475* 0.0004 FIRE: 9 14:03:19 -3838.750476* 0.0002 FIRE: 10 14:03:19 -3838.750476* 0.0004 FIRE: 11 14:03:19 -3838.750476* 0.0004 FIRE: 12 14:03:19 -3838.750477* 0.0004 FIRE: 13 14:03:19 -3838.750477* 0.0003 FIRE: 14 14:03:19 -3838.750477* 0.0002 FIRE: 15 14:03:19 -3838.750477* 0.0002 FIRE: 16 14:03:19 -3838.750477* 0.0001 FIRE: 17 14:03:19 -3838.750477* 0.0002 FIRE: 18 14:03:19 -3838.750477* 0.0002 FIRE: 19 14:03:19 -3838.750477* 0.0002 FIRE: 20 14:03:19 -3838.750477* 0.0002 Optimization terminated successfully. Current function value: 1.599521 Iterations: 159 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5995212992424968 Vacancy Formation Energy (unrelaxed): 1.613947293970341 Unrelaxed Cell Volume: 9420.664372067156 Relaxed Cell Volume: 9418.219299454198 Relaxation Volume: 2.445072612958029 Relaxed Cell Vector: [21.11816948627287, 1.3584449761214254e-07, 21.11816928881386, 4.5451676363374707e-07, -1.3403127160176052e-06, 21.11816852408912] Unrelaxed Cell Vector: [21.119996595382702, 0.0, 21.119996595382702, 0.0, 0.0, 21.119996595382702] Relaxed Cell: [[ 2.11181695e+01 0.00000000e+00 0.00000000e+00] [ 1.35844498e-07 2.11181693e+01 0.00000000e+00] [ 4.54516764e-07 -1.34031272e-06 2.11181685e+01]] Unrelaxed Cell: [[21.1199966 0. 0. ] [ 0. 21.1199966 0. ] [ 0. 0. 21.1199966]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6139472939603365, 1.6139472939553343, 1.613947293970341] Formation Energy By Size: [1.5990946021386208, 1.5993779631530742, 1.5995212992424968] Relaxation Volume By Size: [2.4471636314319767, 2.4461383151883638, 2.445072612958029] [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: [1.61394729 1.61394729] Fitting Results: (array([1.61394729e+00, 6.56041245e-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: [1.5990946 1.59937796] Fitting Results: (array([ 1.59967526, -0.0371621 ]), 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: [2.44716363 2.44613832] Fitting Results: (array([2.44506257, 0.1344677 ]), 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: [1.61394729 1.61394729] Fitting Results: (array([ 1.61394729e+00, -4.45260967e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.59937796 1.5995213 ] Fitting Results: (array([ 1.59971819, -0.04252829]), 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: [2.44613832 2.44507261] Fitting Results: (array([2.44360874, 0.31619737]), 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: [1.61394729 1.61394729 1.61394729] Fitting Results: (array([ 1.61394729e+00, -6.43093416e-10]), array([9.05236567e-23]), 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: [1.5990946 1.59937796 1.5995213 ] Fitting Results: (array([ 1.59969414, -0.03852671]), array([9.98859094e-11]), 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: [2.44716363 2.44613832 2.44507261] Fitting Results: (array([2.44442316, 0.18068118]), array([1.14557563e-07]), 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: [1.61394729 1.61394729 1.61394729] Fitting Results: (array([ 1.61394729e+00, -2.66084758e-08, 9.01426860e-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: [1.5990946 1.59937796 1.5995213 ] Fitting Results: (array([ 1.59975287, -0.06580178, 0.09468944]), 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: [2.44716363 2.44613832 2.44507261] Fitting Results: (array([ 2.44243411, 1.10436974, -3.20672217]), 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: [1.61394729 1.61394729 1.61394729] Fitting Results: (array([ 1.61394729e+00, -1.43477627e-08, 1.74246370e-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: [1.5990946 1.59937796 1.5995213 ] Fitting Results: (array([ 1.59974277, -0.05292264, 0.18303528]), 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: [2.44716363 2.44613832 2.44507261] Fitting Results: (array([ 2.4427762 , 0.668209 , -6.19861379]), 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: [1.61394729 1.61394729 1.61394729] Fitting Results: (array([ 1.61394729e+00, -1.03203320e-08, 4.64606321e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.5990946 1.59937796 1.5995213 ] Fitting Results: (array([ 1.59973627, -0.04869207, 0.48804086]), 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: [2.44716363 2.44613832 2.44507261] Fitting Results: (array([ 2.44299659, 0.52493779, -16.52783443]), 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: [[1.6139472939500852, 1.6139472939909552], [1.6139472939680601], [1.613947294023974], [1.613947294014358], [1.6139472940081618]] Formation Energy Fits By Size: [[1.599675259955123, 1.5997181894752204], [1.5996941408309302], [1.599752874253047], [1.599742772968274], [1.599736265062629]] Relaxation Volume Fits By Size: [[2.44506257355572, 2.443608736268009], [2.444423159902574], [2.4424341127640297], [2.442776199617654], [2.442996594252129]] [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" 1.6139472939909552 "source-unit" "eV" "source-std-uncert-value" 1.3126061730914137e-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" 3.5199994325637833 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199994325637833 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199994325637833 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449999998348907 "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" 3.5199994325637833 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199994325637833 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199994325637833 "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" [ "Ni" ] } } { "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" 1.5997181894752204 "source-unit" "eV" "source-std-uncert-value" 3.70854056124319e-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" 3.5199994325637833 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199994325637833 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199994325637833 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449999998348907 "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" 3.5199994325637833 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199994325637833 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199994325637833 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.443608736268009 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0011919398427459624 } "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" 3.5199994325637833 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199994325637833 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199994325637833 "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" [ "Ni" ] } } ]