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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001 [3.491938583552837] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[13.96775433 0. 0. ] [ 0. 13.96775433 0. ] [ 0. 0. 13.96775433]] Unrelaxed Cell Vector: [13.967754334211348, 0.0, 13.967754334211348, 0.0, 0.0, 13.967754334211348] Unrelaxed Cell Energy: -1137.5062900911726 Energy of Unrelaxed Cell With Vacancy: -1137.5062900911726 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:12:58 -1131.147063* 0.1734 FIRE: 1 14:12:58 -1131.151415* 0.1508 FIRE: 2 14:12:58 -1131.157884* 0.1089 FIRE: 3 14:12:58 -1131.163351* 0.0542 FIRE: 4 14:12:58 -1131.165737* 0.0342 FIRE: 5 14:12:58 -1131.165403* 0.0495 FIRE: 6 14:12:58 -1131.165610* 0.0472 FIRE: 7 14:12:58 -1131.165988* 0.0426 FIRE: 8 14:12:58 -1131.166473* 0.0360 FIRE: 9 14:12:58 -1131.166984* 0.0278 FIRE: 10 14:12:58 -1131.167440* 0.0182 FIRE: 11 14:12:58 -1131.167774* 0.0093 FIRE: 12 14:12:58 -1131.167951* 0.0093 FIRE: 13 14:12:58 -1131.167985* 0.0129 FIRE: 14 14:12:58 -1131.167990* 0.0128 FIRE: 15 14:12:58 -1131.168000* 0.0125 FIRE: 16 14:12:58 -1131.168014* 0.0120 FIRE: 17 14:12:58 -1131.168032* 0.0115 FIRE: 18 14:12:58 -1131.168053* 0.0108 FIRE: 19 14:12:58 -1131.168075* 0.0099 FIRE: 20 14:12:58 -1131.168099* 0.0090 FIRE: 21 14:12:58 -1131.168125* 0.0079 FIRE: 22 14:12:58 -1131.168152* 0.0066 FIRE: 23 14:12:58 -1131.168179* 0.0054 FIRE: 24 14:12:58 -1131.168204* 0.0045 FIRE: 25 14:12:58 -1131.168226* 0.0038 FIRE: 26 14:12:58 -1131.168245* 0.0046 FIRE: 27 14:12:58 -1131.168262* 0.0051 FIRE: 28 14:12:58 -1131.168281* 0.0051 FIRE: 29 14:12:58 -1131.168303* 0.0045 FIRE: 30 14:12:58 -1131.168326* 0.0032 FIRE: 31 14:12:58 -1131.168342* 0.0014 FIRE: 32 14:12:58 -1131.168342* 0.0018 FIRE: 33 14:12:58 -1131.168342* 0.0018 FIRE: 34 14:12:58 -1131.168342* 0.0017 FIRE: 35 14:12:58 -1131.168343* 0.0015 FIRE: 36 14:12:58 -1131.168344* 0.0014 FIRE: 37 14:12:58 -1131.168345* 0.0012 FIRE: 38 14:12:58 -1131.168347* 0.0010 FIRE: 39 14:12:58 -1131.168348* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894478 Iterations: 424 Function evaluations: 743 Current VFE: 1.8944784333364169 Energy of Supercell: -1137.5062900911726 Unrelaxed Cell Volume: 2725.083185872191 Current Relaxed Cell Volume: 2724.4601831028012 Current Relaxation Volume: 0.6230027693895863 Current Cell: [[ 1.39666896e+01 0.00000000e+00 0.00000000e+00] [ 7.60507932e-08 1.39666899e+01 0.00000000e+00] [-1.77283327e-07 -5.39445226e-07 1.39666900e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:01 -1131.168428* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894478 Iterations: 119 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:02 -1131.168428* 0.0009 FIRE: 1 14:13:02 -1131.168428* 0.0009 FIRE: 2 14:13:02 -1131.168429* 0.0008 FIRE: 3 14:13:02 -1131.168430* 0.0006 FIRE: 4 14:13:02 -1131.168431* 0.0005 FIRE: 5 14:13:02 -1131.168432* 0.0004 FIRE: 6 14:13:02 -1131.168432* 0.0003 FIRE: 7 14:13:02 -1131.168432* 0.0002 FIRE: 8 14:13:02 -1131.168432* 0.0002 FIRE: 9 14:13:02 -1131.168432* 0.0002 FIRE: 10 14:13:02 -1131.168432* 0.0002 FIRE: 11 14:13:02 -1131.168432* 0.0002 FIRE: 12 14:13:02 -1131.168432* 0.0001 FIRE: 13 14:13:02 -1131.168432* 0.0001 FIRE: 14 14:13:02 -1131.168432* 0.0001 FIRE: 15 14:13:02 -1131.168432* 0.0001 FIRE: 16 14:13:02 -1131.168432* 0.0001 FIRE: 17 14:13:02 -1131.168432* 0.0001 FIRE: 18 14:13:02 -1131.168432* 0.0001 FIRE: 19 14:13:02 -1131.168432* 0.0001 FIRE: 20 14:13:02 -1131.168432* 0.0001 Optimization terminated successfully. Current function value: 1.894474 Iterations: 163 Function evaluations: 406 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8944740967042435 Vacancy Formation Energy (unrelaxed): 1.9158436296797845 Unrelaxed Cell Volume: 2725.083185872191 Relaxed Cell Volume: 2724.4601831028012 Relaxation Volume: 0.6230027693895863 Relaxed Cell Vector: [13.966691000889078, 7.70349722251923e-08, 13.966690796235895, -1.8142961868882288e-07, -5.322102978122534e-07, 13.966690844014401] Unrelaxed Cell Vector: [13.967754334211348, 0.0, 13.967754334211348, 0.0, 0.0, 13.967754334211348] Relaxed Cell: [[ 1.39666910e+01 0.00000000e+00 0.00000000e+00] [ 7.70349722e-08 1.39666908e+01 0.00000000e+00] [-1.81429619e-07 -5.32210298e-07 1.39666908e+01]] Unrelaxed Cell: [[13.96775433 0. 0. ] [ 0. 13.96775433 0. ] [ 0. 0. 13.96775433]] Supercell Size: 5 Unrelaxed Cell: [[17.45969292 0. 0. ] [ 0. 17.45969292 0. ] [ 0. 0. 17.45969292]] Unrelaxed Cell Vector: [17.459692917764183, 0.0, 17.459692917764183, 0.0, 0.0, 17.459692917764183] Unrelaxed Cell Energy: -2221.6919728343187 Energy of Unrelaxed Cell With Vacancy: -2221.6919728343187 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:04 -2215.332745* 0.1734 FIRE: 1 14:13:04 -2215.337097* 0.1508 FIRE: 2 14:13:04 -2215.343567* 0.1089 FIRE: 3 14:13:04 -2215.349034* 0.0542 FIRE: 4 14:13:04 -2215.351419* 0.0342 FIRE: 5 14:13:04 -2215.351084* 0.0495 FIRE: 6 14:13:04 -2215.351291* 0.0472 FIRE: 7 14:13:04 -2215.351669* 0.0426 FIRE: 8 14:13:04 -2215.352154* 0.0360 FIRE: 9 14:13:04 -2215.352666* 0.0278 FIRE: 10 14:13:04 -2215.353122* 0.0182 FIRE: 11 14:13:04 -2215.353456* 0.0092 FIRE: 12 14:13:04 -2215.353633* 0.0093 FIRE: 13 14:13:04 -2215.353664* 0.0130 FIRE: 14 14:13:04 -2215.353669* 0.0128 FIRE: 15 14:13:04 -2215.353679* 0.0125 FIRE: 16 14:13:04 -2215.353693* 0.0121 FIRE: 17 14:13:04 -2215.353711* 0.0115 FIRE: 18 14:13:04 -2215.353732* 0.0108 FIRE: 19 14:13:04 -2215.353755* 0.0100 FIRE: 20 14:13:04 -2215.353779* 0.0090 FIRE: 21 14:13:04 -2215.353806* 0.0079 FIRE: 22 14:13:04 -2215.353835* 0.0066 FIRE: 23 14:13:04 -2215.353864* 0.0054 FIRE: 24 14:13:04 -2215.353893* 0.0045 FIRE: 25 14:13:04 -2215.353920* 0.0037 FIRE: 26 14:13:04 -2215.353946* 0.0045 FIRE: 27 14:13:04 -2215.353973* 0.0051 FIRE: 28 14:13:04 -2215.354002* 0.0051 FIRE: 29 14:13:04 -2215.354036* 0.0046 FIRE: 30 14:13:04 -2215.354071* 0.0034 FIRE: 31 14:13:04 -2215.354100* 0.0015 FIRE: 32 14:13:04 -2215.354113* 0.0012 FIRE: 33 14:13:04 -2215.354108* 0.0027 FIRE: 34 14:13:04 -2215.354109* 0.0026 FIRE: 35 14:13:04 -2215.354111* 0.0023 FIRE: 36 14:13:04 -2215.354114* 0.0020 FIRE: 37 14:13:04 -2215.354117* 0.0016 FIRE: 38 14:13:04 -2215.354120* 0.0012 FIRE: 39 14:13:04 -2215.354122* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894426 Iterations: 357 Function evaluations: 661 Current VFE: 1.8944258936917322 Energy of Supercell: -2221.6919728343187 Unrelaxed Cell Volume: 5322.428097406617 Current Relaxed Cell Volume: 5321.804516958346 Current Relaxation Volume: 0.623580448271241 Current Cell: [[ 1.74590111e+01 0.00000000e+00 0.00000000e+00] [-2.64064422e-07 1.74590112e+01 0.00000000e+00] [ 9.17695537e-08 1.10352109e-07 1.74590108e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:09 -2215.354163* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894426 Iterations: 127 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:11 -2215.354163* 0.0008 FIRE: 1 14:13:11 -2215.354164* 0.0007 FIRE: 2 14:13:11 -2215.354165* 0.0005 FIRE: 3 14:13:11 -2215.354167* 0.0004 FIRE: 4 14:13:11 -2215.354168* 0.0004 FIRE: 5 14:13:11 -2215.354169* 0.0005 FIRE: 6 14:13:11 -2215.354170* 0.0004 FIRE: 7 14:13:11 -2215.354171* 0.0002 FIRE: 8 14:13:11 -2215.354171* 0.0002 FIRE: 9 14:13:11 -2215.354171* 0.0002 FIRE: 10 14:13:11 -2215.354171* 0.0002 FIRE: 11 14:13:11 -2215.354171* 0.0002 FIRE: 12 14:13:11 -2215.354171* 0.0002 FIRE: 13 14:13:11 -2215.354172* 0.0002 FIRE: 14 14:13:11 -2215.354172* 0.0002 FIRE: 15 14:13:11 -2215.354172* 0.0001 FIRE: 16 14:13:11 -2215.354172* 0.0001 FIRE: 17 14:13:11 -2215.354172* 0.0001 FIRE: 18 14:13:11 -2215.354172* 0.0001 FIRE: 19 14:13:11 -2215.354172* 0.0001 FIRE: 20 14:13:11 -2215.354172* 0.0001 Optimization terminated successfully. Current function value: 1.894417 Iterations: 179 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.8944170226777715 Vacancy Formation Energy (unrelaxed): 1.9158436296797845 Unrelaxed Cell Volume: 5322.428097406617 Relaxed Cell Volume: 5321.804516958346 Relaxation Volume: 0.623580448271241 Relaxed Cell Vector: [17.459011500529105, -2.7011111678465506e-07, 17.45901183305086, 9.189716730308603e-08, 1.0918223677067618e-07, 17.45901173596117] Unrelaxed Cell Vector: [17.459692917764183, 0.0, 17.459692917764183, 0.0, 0.0, 17.459692917764183] Relaxed Cell: [[ 1.74590115e+01 0.00000000e+00 0.00000000e+00] [-2.70111117e-07 1.74590118e+01 0.00000000e+00] [ 9.18971673e-08 1.09182237e-07 1.74590117e+01]] Unrelaxed Cell: [[17.45969292 0. 0. ] [ 0. 17.45969292 0. ] [ 0. 0. 17.45969292]] Supercell Size: 6 Unrelaxed Cell: [[20.9516315 0. 0. ] [ 0. 20.9516315 0. ] [ 0. 0. 20.9516315]] Unrelaxed Cell Vector: [20.95163150131702, 0.0, 20.95163150131702, 0.0, 0.0, 20.95163150131702] Unrelaxed Cell Energy: -3839.0837290577497 Energy of Unrelaxed Cell With Vacancy: -3839.0837290577497 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:14 -3832.724501* 0.1734 FIRE: 1 14:13:14 -3832.728854* 0.1508 FIRE: 2 14:13:14 -3832.735323* 0.1089 FIRE: 3 14:13:15 -3832.740790* 0.0542 FIRE: 4 14:13:15 -3832.743175* 0.0342 FIRE: 5 14:13:15 -3832.742840* 0.0495 FIRE: 6 14:13:15 -3832.743047* 0.0472 FIRE: 7 14:13:15 -3832.743425* 0.0426 FIRE: 8 14:13:15 -3832.743910* 0.0360 FIRE: 9 14:13:15 -3832.744422* 0.0278 FIRE: 10 14:13:15 -3832.744878* 0.0182 FIRE: 11 14:13:15 -3832.745212* 0.0092 FIRE: 12 14:13:15 -3832.745389* 0.0093 FIRE: 13 14:13:15 -3832.745420* 0.0130 FIRE: 14 14:13:15 -3832.745426* 0.0128 FIRE: 15 14:13:15 -3832.745435* 0.0125 FIRE: 16 14:13:15 -3832.745450* 0.0121 FIRE: 17 14:13:15 -3832.745468* 0.0115 FIRE: 18 14:13:15 -3832.745489* 0.0108 FIRE: 19 14:13:15 -3832.745512* 0.0100 FIRE: 20 14:13:15 -3832.745536* 0.0090 FIRE: 21 14:13:15 -3832.745563* 0.0079 FIRE: 22 14:13:15 -3832.745591* 0.0066 FIRE: 23 14:13:15 -3832.745621* 0.0054 FIRE: 24 14:13:15 -3832.745650* 0.0045 FIRE: 25 14:13:15 -3832.745677* 0.0038 FIRE: 26 14:13:15 -3832.745702* 0.0045 FIRE: 27 14:13:15 -3832.745728* 0.0051 FIRE: 28 14:13:15 -3832.745758* 0.0051 FIRE: 29 14:13:15 -3832.745792* 0.0046 FIRE: 30 14:13:15 -3832.745828* 0.0034 FIRE: 31 14:13:15 -3832.745860* 0.0015 FIRE: 32 14:13:15 -3832.745877* 0.0012 FIRE: 33 14:13:15 -3832.745880* 0.0026 FIRE: 34 14:13:15 -3832.745881* 0.0025 FIRE: 35 14:13:15 -3832.745883* 0.0023 FIRE: 36 14:13:15 -3832.745886* 0.0020 FIRE: 37 14:13:15 -3832.745890* 0.0016 FIRE: 38 14:13:15 -3832.745893* 0.0011 FIRE: 39 14:13:15 -3832.745896* 0.0007 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894426 Iterations: 262 Function evaluations: 504 Current VFE: 1.894425546282946 Energy of Supercell: -3839.0837290577497 Unrelaxed Cell Volume: 9197.155752318642 Current Relaxed Cell Volume: 9196.532634146499 Current Relaxation Volume: 0.6231181721432222 Current Cell: [[ 2.09511584e+01 0.00000000e+00 0.00000000e+00] [ 2.62262381e-07 2.09511584e+01 0.00000000e+00] [-2.20653856e-07 9.21933008e-08 2.09511582e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:20 -3832.745920* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.894426 Iterations: 113 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:23 -3832.745920* 0.0007 FIRE: 1 14:13:23 -3832.745921* 0.0007 FIRE: 2 14:13:23 -3832.745923* 0.0006 FIRE: 3 14:13:23 -3832.745926* 0.0006 FIRE: 4 14:13:23 -3832.745928* 0.0005 FIRE: 5 14:13:23 -3832.745931* 0.0004 FIRE: 6 14:13:23 -3832.745933* 0.0003 FIRE: 7 14:13:23 -3832.745935* 0.0003 FIRE: 8 14:13:23 -3832.745936* 0.0004 FIRE: 9 14:13:23 -3832.745937* 0.0005 FIRE: 10 14:13:23 -3832.745937* 0.0006 FIRE: 11 14:13:23 -3832.745937* 0.0005 FIRE: 12 14:13:23 -3832.745938* 0.0003 FIRE: 13 14:13:23 -3832.745938* 0.0003 FIRE: 14 14:13:23 -3832.745938* 0.0002 FIRE: 15 14:13:23 -3832.745938* 0.0002 FIRE: 16 14:13:23 -3832.745938* 0.0002 FIRE: 17 14:13:23 -3832.745938* 0.0002 FIRE: 18 14:13:23 -3832.745939* 0.0001 FIRE: 19 14:13:23 -3832.745939* 0.0001 FIRE: 20 14:13:23 -3832.745939* 0.0001 Optimization terminated successfully. Current function value: 1.894406 Iterations: 146 Function evaluations: 382 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.8944061616703038 Vacancy Formation Energy (unrelaxed): 1.915843629682513 Unrelaxed Cell Volume: 9197.155752318642 Relaxed Cell Volume: 9196.532634146499 Relaxation Volume: 0.6231181721432222 Relaxed Cell Vector: [20.95115816344227, 2.5341426170057655e-07, 20.951158070511937, -2.2751304897793924e-07, 9.463023180675313e-08, 20.95115829322787] Unrelaxed Cell Vector: [20.95163150131702, 0.0, 20.95163150131702, 0.0, 0.0, 20.95163150131702] Relaxed Cell: [[ 2.09511582e+01 0.00000000e+00 0.00000000e+00] [ 2.53414262e-07 2.09511581e+01 0.00000000e+00] [-2.27513049e-07 9.46302318e-08 2.09511583e+01]] Unrelaxed Cell: [[20.9516315 0. 0. ] [ 0. 20.9516315 0. ] [ 0. 0. 20.9516315]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9158436296797845, 1.9158436296797845, 1.915843629682513] Formation Energy By Size: [1.8944740967042435, 1.8944170226777715, 1.8944061616703038] Relaxation Volume By Size: [0.6230027693895863, 0.623580448271241, 0.6231181721432222] [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: [1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -5.13425781e-18]), 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: [1.8944741 1.89441702] Fitting Results: (array([1.89435714, 0.00748512]), 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: [0.62300277 0.62358045] Fitting Results: (array([ 0.62418654, -0.07576116]), 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: [1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -8.09556924e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.89441702 1.89440616] Fitting Results: (array([1.89439124, 0.0032225 ]), 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: [0.62358045 0.62311817] Fitting Results: (array([0.62248318, 0.13715885]), 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: [1.91584363 1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -2.05895540e-10]), array([2.27310034e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.8944741 1.89441702 1.89440616] Fitting Results: (array([1.89437214, 0.00640114]), array([6.3026861e-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: [0.62300277 0.62358045 0.62311817] Fitting Results: (array([ 0.62343738, -0.02161604]), array([1.57255236e-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: [1.91584363 1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -4.32045158e-09, 1.42842931e-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: [1.8944741 1.89441702 1.89440616] Fitting Results: (array([ 1.89441879, -0.01526475, 0.07521636]), 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: [0.62300277 0.62358045 0.62311817] Fitting Results: (array([ 0.62110695, 1.06060565, -3.75709354]), 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: [1.91584363 1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -2.37758046e-09, 2.76116270e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.8944741 1.89441702 1.89440616] Fitting Results: (array([ 1.89441077, -0.00503423, 0.14539368]), 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: [0.62300277 0.62358045 0.62311817] Fitting Results: (array([ 0.62150775, 0.54958642, -7.26248505]), 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: [1.91584363 1.91584363 1.91584363] Fitting Results: (array([ 1.91584363e+00, -1.73938117e-09, 7.36229769e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.8944741 1.89441702 1.89440616] Fitting Results: (array([ 1.89440560e+00, -1.67368495e-03, 3.87674208e-01]), 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: [0.62300277 0.62358045 0.62311817] Fitting Results: (array([ 0.62176597, 0.38172551, -19.36451514]), 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: [[1.9158436296797836, 1.9158436296862613], [1.9158436296826327], [1.9158436296914938], [1.91584362968997], [1.9158436296889871]] Formation Energy Fits By Size: [[1.8943571417319636, 1.8943912427040026], [1.8943721397150886], [1.8944187944827353], [1.8944107705488822], [1.8944056010080175]] Relaxation Volume Fits By Size: [[0.6241865375896981, 0.6224831774618776], [0.6234373810429799], [0.6211069527228439], [0.6215077521187864], [0.6217659731975319]] [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" 1.9158436296862613 "source-unit" "eV" "source-std-uncert-value" 1.9384612642171104e-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" 3.491938583552837 "source-unit" "angstrom" } "host-b" { "source-value" 3.491938583552837 "source-unit" "angstrom" } "host-c" { "source-value" 3.491938583552837 "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" 4.443383945668632 "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" 3.491938583552837 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.491938583552837 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.491938583552837 "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" 1.8943912427040026 "source-unit" "eV" "source-std-uncert-value" 3.3687738401722245e-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" 3.491938583552837 "source-unit" "angstrom" } "host-b" { "source-value" 3.491938583552837 "source-unit" "angstrom" } "host-c" { "source-value" 3.491938583552837 "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" 4.443383945668632 "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" 3.491938583552837 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.491938583552837 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.491938583552837 "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" 0.6224831774618776 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0013901361339224373 } "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" 3.491938583552837 "source-unit" "angstrom" } "host-b" { "source-value" 3.491938583552837 "source-unit" "angstrom" } "host-c" { "source-value" 3.491938583552837 "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" ] } } ]