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_CubicNaturalSpline_Angelo_Moody_Ni__MO_800536961967_001 [3.5200000256300004] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.0800001 0. 0. ] [ 0. 14.0800001 0. ] [ 0. 0. 14.0800001]] Unrelaxed Cell Vector: [14.080000102520001, 0.0, 14.080000102520001, 0.0, 0.0, 14.080000102520001] Unrelaxed Cell Energy: -1139.2 Energy of Unrelaxed Cell With Vacancy: -1139.2 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:03 -1133.058497 0.3968 FIRE: 1 18:36:03 -1133.077879 0.3505 FIRE: 2 18:36:03 -1133.107459 0.2638 FIRE: 3 18:36:03 -1133.133804 0.1475 FIRE: 4 18:36:03 -1133.146588 0.0758 FIRE: 5 18:36:03 -1133.145365 0.0948 FIRE: 6 18:36:03 -1133.146137 0.0907 FIRE: 7 18:36:03 -1133.147564 0.0827 FIRE: 8 18:36:03 -1133.149430 0.0711 FIRE: 9 18:36:03 -1133.151457 0.0563 FIRE: 10 18:36:03 -1133.153349 0.0393 FIRE: 11 18:36:03 -1133.154849 0.0279 FIRE: 12 18:36:03 -1133.155786 0.0161 FIRE: 13 18:36:03 -1133.156149 0.0199 FIRE: 14 18:36:03 -1133.156163 0.0197 FIRE: 15 18:36:03 -1133.156191 0.0193 FIRE: 16 18:36:03 -1133.156232 0.0188 FIRE: 17 18:36:03 -1133.156285 0.0181 FIRE: 18 18:36:03 -1133.156347 0.0173 FIRE: 19 18:36:03 -1133.156418 0.0163 FIRE: 20 18:36:03 -1133.156495 0.0152 FIRE: 21 18:36:03 -1133.156585 0.0138 FIRE: 22 18:36:03 -1133.156686 0.0122 FIRE: 23 18:36:03 -1133.156798 0.0104 FIRE: 24 18:36:03 -1133.156917 0.0082 FIRE: 25 18:36:03 -1133.157039 0.0087 FIRE: 26 18:36:03 -1133.157161 0.0090 FIRE: 27 18:36:03 -1133.157282 0.0090 FIRE: 28 18:36:03 -1133.157400 0.0085 FIRE: 29 18:36:03 -1133.157515 0.0077 FIRE: 30 18:36:03 -1133.157620 0.0059 FIRE: 31 18:36:03 -1133.157694 0.0029 FIRE: 32 18:36:03 -1133.157710 0.0022 FIRE: 33 18:36:03 -1133.157711 0.0022 FIRE: 34 18:36:03 -1133.157712 0.0021 FIRE: 35 18:36:03 -1133.157715 0.0020 FIRE: 36 18:36:03 -1133.157717 0.0019 FIRE: 37 18:36:03 -1133.157720 0.0017 FIRE: 38 18:36:03 -1133.157724 0.0016 FIRE: 39 18:36:03 -1133.157727 0.0014 FIRE: 40 18:36:03 -1133.157731 0.0012 FIRE: 41 18:36:03 -1133.157734 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591498 Iterations: 440 Function evaluations: 776 Current VFE: 1.59149802923 Energy of Supercell: -1139.2 Unrelaxed Cell Volume: 2791.30937297 Current Relaxed Cell Volume: 2789.35644814 Current Relaxation Volume: 1.95292483194 Current Cell: [[ 1.40767155e+01 0.00000000e+00 0.00000000e+00] [-1.46063835e-07 1.40767156e+01 0.00000000e+00] [-6.82937880e-07 -4.62158092e-07 1.40767158e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:10 -1133.158502 0.0010 FIRE: 1 18:36:10 -1133.158503 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591497 Iterations: 121 Function evaluations: 292 Current VFE: 1.59149716767 Energy of Supercell: -1139.2 Unrelaxed Cell Volume: 2791.30937297 Current Relaxed Cell Volume: 2789.35611262 Current Relaxation Volume: 1.95326035607 Current Cell: [[ 1.40767149e+01 0.00000000e+00 0.00000000e+00] [-1.46208321e-07 1.40767149e+01 0.00000000e+00] [-6.86258352e-07 -4.67418342e-07 1.40767154e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:14 -1133.158503 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591497 Iterations: 119 Function evaluations: 290 Step Time Energy fmax FIRE: 0 18:36:17 -1133.158503 0.0009 FIRE: 1 18:36:17 -1133.158504 0.0009 FIRE: 2 18:36:17 -1133.158505 0.0008 FIRE: 3 18:36:17 -1133.158507 0.0006 FIRE: 4 18:36:17 -1133.158508 0.0005 FIRE: 5 18:36:17 -1133.158509 0.0004 FIRE: 6 18:36:17 -1133.158510 0.0003 FIRE: 7 18:36:17 -1133.158510 0.0003 FIRE: 8 18:36:17 -1133.158510 0.0003 FIRE: 9 18:36:17 -1133.158510 0.0002 FIRE: 10 18:36:17 -1133.158510 0.0002 FIRE: 11 18:36:17 -1133.158510 0.0002 FIRE: 12 18:36:17 -1133.158510 0.0002 FIRE: 13 18:36:17 -1133.158510 0.0002 FIRE: 14 18:36:17 -1133.158510 0.0001 FIRE: 15 18:36:17 -1133.158510 0.0001 FIRE: 16 18:36:17 -1133.158510 0.0001 FIRE: 17 18:36:17 -1133.158510 0.0001 FIRE: 18 18:36:17 -1133.158510 0.0001 FIRE: 19 18:36:17 -1133.158510 0.0001 Optimization terminated successfully. Current function value: 1.591490 Iterations: 168 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.59148995785 Vacancy Formation Energy (unrelaxed): 1.69150302804 Unrelaxed Cell Volume: 2791.30937297 Relaxed Cell Volume: 2789.35611262 Relaxation Volume: 1.95326035607 Relaxed Cell Vector: [14.076715846970398, -1.468359245407589e-07, 14.076716909212285, -6.732553818190561e-07, -4.831635805834713e-07, 14.07671632917792] Unrelaxed Cell Vector: [14.080000102520001, 0.0, 14.080000102520001, 0.0, 0.0, 14.080000102520001] Relaxed Cell: [[ 1.40767158e+01 0.00000000e+00 0.00000000e+00] [-1.46835925e-07 1.40767169e+01 0.00000000e+00] [-6.73255382e-07 -4.83163581e-07 1.40767163e+01]] Unrelaxed Cell: [[14.0800001 0. 0. ] [ 0. 14.0800001 0. ] [ 0. 0. 14.0800001]] Supercell Size: 5 Unrelaxed Cell: [[17.60000013 0. 0. ] [ 0. 17.60000013 0. ] [ 0. 0. 17.60000013]] Unrelaxed Cell Vector: [17.60000012815, 0.0, 17.60000012815, 0.0, 0.0, 17.60000012815] Unrelaxed Cell Energy: -2225.0 Energy of Unrelaxed Cell With Vacancy: -2225.0 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:22 -2218.858497 0.3968 FIRE: 1 18:36:22 -2218.877879 0.3505 FIRE: 2 18:36:22 -2218.907459 0.2638 FIRE: 3 18:36:22 -2218.933804 0.1475 FIRE: 4 18:36:22 -2218.946588 0.0758 FIRE: 5 18:36:22 -2218.945365 0.0948 FIRE: 6 18:36:22 -2218.946138 0.0907 FIRE: 7 18:36:22 -2218.947566 0.0827 FIRE: 8 18:36:22 -2218.949433 0.0711 FIRE: 9 18:36:22 -2218.951460 0.0563 FIRE: 10 18:36:22 -2218.953355 0.0394 FIRE: 11 18:36:22 -2218.954858 0.0280 FIRE: 12 18:36:22 -2218.955798 0.0161 FIRE: 13 18:36:22 -2218.956161 0.0199 FIRE: 14 18:36:22 -2218.956175 0.0197 FIRE: 15 18:36:22 -2218.956203 0.0193 FIRE: 16 18:36:22 -2218.956244 0.0188 FIRE: 17 18:36:22 -2218.956297 0.0181 FIRE: 18 18:36:22 -2218.956359 0.0173 FIRE: 19 18:36:22 -2218.956430 0.0163 FIRE: 20 18:36:22 -2218.956508 0.0152 FIRE: 21 18:36:22 -2218.956598 0.0139 FIRE: 22 18:36:22 -2218.956701 0.0122 FIRE: 23 18:36:22 -2218.956816 0.0104 FIRE: 24 18:36:22 -2218.956939 0.0082 FIRE: 25 18:36:22 -2218.957069 0.0087 FIRE: 26 18:36:22 -2218.957203 0.0091 FIRE: 27 18:36:22 -2218.957340 0.0092 FIRE: 28 18:36:22 -2218.957482 0.0087 FIRE: 29 18:36:22 -2218.957629 0.0079 FIRE: 30 18:36:22 -2218.957773 0.0061 FIRE: 31 18:36:22 -2218.957895 0.0033 FIRE: 32 18:36:22 -2218.957969 0.0027 FIRE: 33 18:36:22 -2218.957980 0.0043 FIRE: 34 18:36:22 -2218.957982 0.0042 FIRE: 35 18:36:22 -2218.957988 0.0039 FIRE: 36 18:36:22 -2218.957995 0.0036 FIRE: 37 18:36:22 -2218.958003 0.0032 FIRE: 38 18:36:22 -2218.958012 0.0027 FIRE: 39 18:36:22 -2218.958021 0.0022 FIRE: 40 18:36:22 -2218.958029 0.0016 FIRE: 41 18:36:22 -2218.958037 0.0014 FIRE: 42 18:36:22 -2218.958044 0.0016 FIRE: 43 18:36:22 -2218.958050 0.0017 FIRE: 44 18:36:22 -2218.958057 0.0016 FIRE: 45 18:36:22 -2218.958062 0.0012 FIRE: 46 18:36:22 -2218.958065 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591542 Iterations: 391 Function evaluations: 708 Current VFE: 1.59154209026 Energy of Supercell: -2225.0 Unrelaxed Cell Volume: 5451.77611909 Current Relaxed Cell Volume: 5449.82431069 Current Relaxation Volume: 1.95180839727 Current Cell: [[ 1.75979005e+01 0.00000000e+00 0.00000000e+00] [-5.61907675e-07 1.75978993e+01 0.00000000e+00] [ 2.50299030e-07 -4.52933303e-07 1.75978988e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:33 -2218.958458 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591542 Iterations: 126 Function evaluations: 301 Step Time Energy fmax FIRE: 0 18:36:38 -2218.958458 0.0009 FIRE: 1 18:36:38 -2218.958458 0.0008 FIRE: 2 18:36:38 -2218.958459 0.0006 FIRE: 3 18:36:38 -2218.958460 0.0004 FIRE: 4 18:36:38 -2218.958461 0.0004 FIRE: 5 18:36:38 -2218.958462 0.0005 FIRE: 6 18:36:38 -2218.958462 0.0004 FIRE: 7 18:36:38 -2218.958463 0.0003 FIRE: 8 18:36:38 -2218.958463 0.0002 FIRE: 9 18:36:38 -2218.958463 0.0003 FIRE: 10 18:36:38 -2218.958463 0.0003 FIRE: 11 18:36:38 -2218.958463 0.0003 FIRE: 12 18:36:38 -2218.958463 0.0002 FIRE: 13 18:36:38 -2218.958463 0.0002 FIRE: 14 18:36:38 -2218.958463 0.0001 FIRE: 15 18:36:38 -2218.958463 0.0001 FIRE: 16 18:36:38 -2218.958463 0.0001 FIRE: 17 18:36:38 -2218.958463 0.0001 FIRE: 18 18:36:38 -2218.958463 0.0001 FIRE: 19 18:36:38 -2218.958463 0.0001 Optimization terminated successfully. Current function value: 1.591537 Iterations: 148 Function evaluations: 389 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.59153650806 Vacancy Formation Energy (unrelaxed): 1.69150302803 Unrelaxed Cell Volume: 5451.77611909 Relaxed Cell Volume: 5449.82431069 Relaxation Volume: 1.95180839727 Relaxed Cell Vector: [17.597898040934908, -5.644381266849407e-07, 17.597899538988337, 2.536443279091345e-07, -4.600258321642754e-07, 17.597898561758484] Unrelaxed Cell Vector: [17.60000012815, 0.0, 17.60000012815, 0.0, 0.0, 17.60000012815] Relaxed Cell: [[ 1.75978980e+01 0.00000000e+00 0.00000000e+00] [-5.64438127e-07 1.75978995e+01 0.00000000e+00] [ 2.53644328e-07 -4.60025832e-07 1.75978986e+01]] Unrelaxed Cell: [[17.60000013 0. 0. ] [ 0. 17.60000013 0. ] [ 0. 0. 17.60000013]] Supercell Size: 6 Unrelaxed Cell: [[21.12000015 0. 0. ] [ 0. 21.12000015 0. ] [ 0. 0. 21.12000015]] Unrelaxed Cell Vector: [21.12000015378, 0.0, 21.12000015378, 0.0, 0.0, 21.12000015378] Unrelaxed Cell Energy: -3844.8 Energy of Unrelaxed Cell With Vacancy: -3844.8 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:36:46 -3838.658497 0.3968 FIRE: 1 18:36:46 -3838.677879 0.3505 FIRE: 2 18:36:46 -3838.707459 0.2638 FIRE: 3 18:36:46 -3838.733804 0.1475 FIRE: 4 18:36:46 -3838.746588 0.0758 FIRE: 5 18:36:46 -3838.745365 0.0948 FIRE: 6 18:36:46 -3838.746138 0.0907 FIRE: 7 18:36:46 -3838.747566 0.0827 FIRE: 8 18:36:46 -3838.749433 0.0711 FIRE: 9 18:36:46 -3838.751460 0.0563 FIRE: 10 18:36:46 -3838.753355 0.0394 FIRE: 11 18:36:46 -3838.754858 0.0280 FIRE: 12 18:36:46 -3838.755798 0.0161 FIRE: 13 18:36:46 -3838.756161 0.0199 FIRE: 14 18:36:46 -3838.756175 0.0197 FIRE: 15 18:36:46 -3838.756203 0.0193 FIRE: 16 18:36:46 -3838.756244 0.0188 FIRE: 17 18:36:46 -3838.756297 0.0181 FIRE: 18 18:36:46 -3838.756359 0.0173 FIRE: 19 18:36:46 -3838.756430 0.0163 FIRE: 20 18:36:46 -3838.756508 0.0152 FIRE: 21 18:36:46 -3838.756598 0.0139 FIRE: 22 18:36:46 -3838.756702 0.0122 FIRE: 23 18:36:46 -3838.756816 0.0104 FIRE: 24 18:36:46 -3838.756940 0.0082 FIRE: 25 18:36:46 -3838.757069 0.0087 FIRE: 26 18:36:46 -3838.757203 0.0091 FIRE: 27 18:36:46 -3838.757341 0.0092 FIRE: 28 18:36:46 -3838.757484 0.0087 FIRE: 29 18:36:46 -3838.757632 0.0079 FIRE: 30 18:36:46 -3838.757779 0.0062 FIRE: 31 18:36:46 -3838.757909 0.0034 FIRE: 32 18:36:46 -3838.757995 0.0024 FIRE: 33 18:36:46 -3838.758026 0.0042 FIRE: 34 18:36:46 -3838.758029 0.0041 FIRE: 35 18:36:46 -3838.758035 0.0039 FIRE: 36 18:36:46 -3838.758043 0.0036 FIRE: 37 18:36:46 -3838.758053 0.0031 FIRE: 38 18:36:46 -3838.758064 0.0027 FIRE: 39 18:36:46 -3838.758075 0.0021 FIRE: 40 18:36:46 -3838.758086 0.0016 FIRE: 41 18:36:46 -3838.758098 0.0015 FIRE: 42 18:36:46 -3838.758110 0.0016 FIRE: 43 18:36:46 -3838.758122 0.0017 FIRE: 44 18:36:47 -3838.758134 0.0016 FIRE: 45 18:36:47 -3838.758146 0.0013 FIRE: 46 18:36:47 -3838.758157 0.0011 FIRE: 47 18:36:47 -3838.758164 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591609 Iterations: 327 Function evaluations: 603 Current VFE: 1.5916088443 Energy of Supercell: -3844.8 Unrelaxed Cell Volume: 9420.66913378 Current Relaxed Cell Volume: 9418.71896051 Current Relaxation Volume: 1.9501732728 Current Cell: [[ 2.11185416e+01 0.00000000e+00 0.00000000e+00] [-6.77974933e-07 2.11185422e+01 0.00000000e+00] [-3.09576795e-07 -9.64066600e-08 2.11185443e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:37:03 -3838.758391 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591609 Iterations: 137 Function evaluations: 321 Step Time Energy fmax FIRE: 0 18:37:14 -3838.758391 0.0009 FIRE: 1 18:37:14 -3838.758392 0.0009 FIRE: 2 18:37:14 -3838.758394 0.0009 FIRE: 3 18:37:15 -3838.758397 0.0008 FIRE: 4 18:37:15 -3838.758399 0.0007 FIRE: 5 18:37:15 -3838.758402 0.0005 FIRE: 6 18:37:15 -3838.758404 0.0004 FIRE: 7 18:37:15 -3838.758407 0.0004 FIRE: 8 18:37:15 -3838.758409 0.0003 FIRE: 9 18:37:15 -3838.758411 0.0003 FIRE: 10 18:37:15 -3838.758412 0.0004 FIRE: 11 18:37:15 -3838.758413 0.0003 FIRE: 12 18:37:15 -3838.758413 0.0002 FIRE: 13 18:37:15 -3838.758413 0.0002 FIRE: 14 18:37:15 -3838.758413 0.0002 FIRE: 15 18:37:15 -3838.758413 0.0002 FIRE: 16 18:37:15 -3838.758413 0.0001 FIRE: 17 18:37:15 -3838.758413 0.0001 FIRE: 18 18:37:15 -3838.758413 0.0001 FIRE: 19 18:37:15 -3838.758414 0.0001 Optimization terminated successfully. Current function value: 1.591586 Iterations: 172 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.59158642919 Vacancy Formation Energy (unrelaxed): 1.69150302803 Unrelaxed Cell Volume: 9420.66913378 Relaxed Cell Volume: 9418.71896051 Relaxation Volume: 1.9501732728 Relaxed Cell Vector: [21.118540411269898, -6.961420900857126e-07, 21.118541786045796, -3.1531204755622456e-07, -9.736840295215006e-08, 21.11854108978822] Unrelaxed Cell Vector: [21.12000015378, 0.0, 21.12000015378, 0.0, 0.0, 21.12000015378] Relaxed Cell: [[ 2.11185404e+01 0.00000000e+00 0.00000000e+00] [-6.96142090e-07 2.11185418e+01 0.00000000e+00] [-3.15312048e-07 -9.73684030e-08 2.11185411e+01]] Unrelaxed Cell: [[21.12000015 0. 0. ] [ 0. 21.12000015 0. ] [ 0. 0. 21.12000015]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.69150302803655, 1.691503028027455, 1.6915030280288192] Formation Energy By Size: [1.5914899578465338, 1.591536508055924, 1.5915864291882826] Relaxation Volume By Size: [1.9532603560687676, 1.9518083972652676, 1.9501732727985654] [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: [1.69150303 1.69150303] Fitting Results: (array([1.69150303e+00, 1.19277607e-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: [1.59148996 1.59153651] Fitting Results: (array([ 1.59158535, -0.00610495]), 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: [1.95326036 1.9518084 ] Fitting Results: (array([1.95028503, 0.19042083]), 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: [1.69150303 1.69150303] Fitting Results: (array([ 1.69150303e+00, -4.04825048e-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: [1.59153651 1.59158643] Fitting Results: (array([ 1.591655 , -0.01481176]), 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: [1.9518084 1.95017327] Fitting Results: (array([1.94792722, 0.48514682]), 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: [1.69150303 1.69150303 1.69150303] Fitting Results: (array([1.69150303e+00, 7.86575870e-10]), array([8.85362051e-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: [1.59148996 1.59153651 1.59158643] Fitting Results: (array([ 1.59161598, -0.00831907]), array([2.62960897e-10]), 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: [1.95326036 1.9518084 1.95017327] Fitting Results: (array([1.94924804, 0.26536904]), array([3.01306856e-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: [1.69150303 1.69150303 1.69150303] Fitting Results: (array([ 1.69150303e+00, -7.33376257e-09, 2.81909624e-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: [1.59148996 1.59153651 1.59158643] Fitting Results: (array([ 1.59171128, -0.05257376, 0.15363672]), 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: [1.95326036 1.9518084 1.95017327] Fitting Results: (array([ 1.94602224, 1.76339102, -5.20060605]), 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: [1.69150303 1.69150303 1.69150303] Fitting Results: (array([ 1.69150303e+00, -3.49938268e-09, 5.44933047e-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: [1.59148996 1.59153651 1.59158643] Fitting Results: (array([ 1.59169489, -0.03167693, 0.29698074]), 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: [1.95326036 1.9518084 1.95017327] Fitting Results: (array([ 1.94657703, 1.05603314, -10.05280368]), 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: [1.69150303 1.69150303 1.69150303] Fitting Results: (array([ 1.69150303e+00, -2.23985569e-09, 1.45299634e-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: [1.59148996 1.59153651 1.59158643] Fitting Results: (array([ 1.59168433, -0.02481269, 0.79186228]), 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: [1.95326036 1.9518084 1.95017327] Fitting Results: (array([ 1.94693446, 0.8236784 , -26.80455348]), 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([1.6915030280179117, 1.6915030280306935]) list([1.6915030280235335]) list([1.6915030280410206]) list([1.691503028038013]) list([1.6915030280360748])] Formation Energy Fits By Size: [list([1.5915853476198736, 1.5916550021722922]) list([1.5916159824592722]) list([1.5917112793603378]) list([1.5916948896949479]) list([1.591684330404888])] Relaxation Volume Fits By Size: [list([1.9502850306517583, 1.9479272227069417]) list([1.9492480407463864]) list([1.9460222388045076]) list([1.946577029294549]) list([1.946934461467018])] [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" 1.6915030280306935 "source-unit" "eV" "source-std-uncert-value" 2.2415107196141085e-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" 3.5200000256300004 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256300004 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256300004 "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" 4.4500000000001965 "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" 3.5200000256300004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000256300004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000256300004 "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" 1.5916550021722922 "source-unit" "eV" "source-std-uncert-value" 6.0576884410999735e-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" 3.5200000256300004 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256300004 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256300004 "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" 4.4500000000001965 "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" 3.5200000256300004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5200000256300004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5200000256300004 "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" 1.9479272227069417 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0028723133279615963 } "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" 3.5200000256300004 "source-unit" "angstrom" } "host-b" { "source-value" 3.5200000256300004 "source-unit" "angstrom" } "host-c" { "source-value" 3.5200000256300004 "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" ] } } ]