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: Cu fcc Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Cu__MO_173787283511_001 [3.61314811558] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45259246 0. 0. ] [ 0. 14.45259246 0. ] [ 0. 0. 14.45259246]] Unrelaxed Cell Vector: [14.45259246232, 0.0, 14.45259246232, 0.0, 0.0, 14.45259246232] Unrelaxed Cell Energy: -894.659845365 Energy of Unrelaxed Cell With Vacancy: -894.659845365 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:14 -887.670315 0.7483 FIRE: 1 22:21:14 -887.737611 0.6445 FIRE: 2 22:21:14 -887.834972 0.4547 FIRE: 3 22:21:14 -887.912071 0.2035 FIRE: 4 22:21:14 -887.937854 0.1550 FIRE: 5 22:21:14 -887.939923 0.1497 FIRE: 6 22:21:14 -887.943733 0.1393 FIRE: 7 22:21:14 -887.948694 0.1243 FIRE: 8 22:21:14 -887.954076 0.1055 FIRE: 9 22:21:14 -887.959164 0.0839 FIRE: 10 22:21:14 -887.963419 0.0606 FIRE: 11 22:21:14 -887.966627 0.0543 FIRE: 12 22:21:14 -887.969188 0.0706 FIRE: 13 22:21:14 -887.971361 0.0798 FIRE: 14 22:21:14 -887.973620 0.0786 FIRE: 15 22:21:14 -887.976156 0.0645 FIRE: 16 22:21:14 -887.978524 0.0363 FIRE: 17 22:21:14 -887.979569 0.0221 FIRE: 18 22:21:14 -887.979638 0.0216 FIRE: 19 22:21:14 -887.979768 0.0207 FIRE: 20 22:21:14 -887.979951 0.0194 FIRE: 21 22:21:15 -887.980171 0.0177 FIRE: 22 22:21:15 -887.980411 0.0158 FIRE: 23 22:21:15 -887.980655 0.0136 FIRE: 24 22:21:15 -887.980887 0.0113 FIRE: 25 22:21:15 -887.981115 0.0096 FIRE: 26 22:21:15 -887.981321 0.0084 FIRE: 27 22:21:15 -887.981486 0.0069 FIRE: 28 22:21:15 -887.981597 0.0049 FIRE: 29 22:21:15 -887.981647 0.0056 FIRE: 30 22:21:15 -887.981651 0.0055 FIRE: 31 22:21:15 -887.981657 0.0054 FIRE: 32 22:21:15 -887.981667 0.0051 FIRE: 33 22:21:15 -887.981679 0.0049 FIRE: 34 22:21:15 -887.981693 0.0045 FIRE: 35 22:21:15 -887.981707 0.0041 FIRE: 36 22:21:15 -887.981721 0.0037 FIRE: 37 22:21:15 -887.981736 0.0032 FIRE: 38 22:21:15 -887.981750 0.0025 FIRE: 39 22:21:15 -887.981762 0.0023 FIRE: 40 22:21:15 -887.981773 0.0028 FIRE: 41 22:21:15 -887.981782 0.0030 FIRE: 42 22:21:15 -887.981790 0.0030 FIRE: 43 22:21:15 -887.981798 0.0025 FIRE: 44 22:21:15 -887.981807 0.0022 FIRE: 45 22:21:15 -887.981816 0.0018 FIRE: 46 22:21:15 -887.981822 0.0017 FIRE: 47 22:21:15 -887.981822 0.0024 FIRE: 48 22:21:15 -887.981822 0.0024 FIRE: 49 22:21:15 -887.981823 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.182398 Iterations: 371 Function evaluations: 658 Current VFE: 3.18239833664 Energy of Supercell: -894.659845365 Unrelaxed Cell Volume: 3018.82035421 Current Relaxed Cell Volume: 3016.30364295 Current Relaxation Volume: 2.51671126243 Current Cell: [[1.44485729e+01 0.00000000e+00 0.00000000e+00] [5.10668787e-05 1.44485766e+01 0.00000000e+00] [1.85692718e-05 3.90906261e-05 1.44485758e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:45 -887.982682 0.0016 FIRE: 1 22:21:45 -887.982683 0.0014 FIRE: 2 22:21:45 -887.982685 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.182396 Iterations: 277 Function evaluations: 539 Current VFE: 3.18239554031 Energy of Supercell: -894.659845365 Unrelaxed Cell Volume: 3018.82035421 Current Relaxed Cell Volume: 3016.30361758 Current Relaxation Volume: 2.51673662847 Current Cell: [[ 1.44485754e+01 0.00000000e+00 0.00000000e+00] [ 4.95182209e-07 1.44485752e+01 0.00000000e+00] [ 3.57133987e-07 -1.26364825e-07 1.44485746e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:09 -887.982685 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.182396 Iterations: 110 Function evaluations: 278 Step Time Energy fmax FIRE: 0 22:22:22 -887.982685 0.0010 FIRE: 1 22:22:22 -887.982685 0.0008 FIRE: 2 22:22:22 -887.982686 0.0007 FIRE: 3 22:22:22 -887.982687 0.0005 FIRE: 4 22:22:22 -887.982688 0.0004 FIRE: 5 22:22:22 -887.982688 0.0004 FIRE: 6 22:22:22 -887.982688 0.0003 FIRE: 7 22:22:22 -887.982688 0.0003 FIRE: 8 22:22:22 -887.982688 0.0003 FIRE: 9 22:22:23 -887.982689 0.0003 FIRE: 10 22:22:23 -887.982689 0.0002 FIRE: 11 22:22:23 -887.982689 0.0002 FIRE: 12 22:22:23 -887.982689 0.0001 FIRE: 13 22:22:23 -887.982689 0.0001 FIRE: 14 22:22:23 -887.982689 0.0001 FIRE: 15 22:22:23 -887.982689 0.0001 FIRE: 16 22:22:23 -887.982689 0.0001 FIRE: 17 22:22:23 -887.982689 0.0001 FIRE: 18 22:22:23 -887.982689 0.0001 FIRE: 19 22:22:23 -887.982689 0.0001 Optimization terminated successfully. Current function value: 3.182392 Iterations: 169 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.1823916552 Vacancy Formation Energy (unrelaxed): 3.49476502095 Unrelaxed Cell Volume: 3018.82035421 Relaxed Cell Volume: 3016.30361758 Relaxation Volume: 2.51673662847 Relaxed Cell Vector: [14.448576131621312, 5.079388585263668e-07, 14.448575875277506, 3.663878600320447e-07, -1.2889490775037987e-07, 14.44857656856405] Unrelaxed Cell Vector: [14.45259246232, 0.0, 14.45259246232, 0.0, 0.0, 14.45259246232] Relaxed Cell: [[ 1.44485761e+01 0.00000000e+00 0.00000000e+00] [ 5.07938859e-07 1.44485759e+01 0.00000000e+00] [ 3.66387860e-07 -1.28894908e-07 1.44485766e+01]] Unrelaxed Cell: [[14.45259246 0. 0. ] [ 0. 14.45259246 0. ] [ 0. 0. 14.45259246]] Supercell Size: 5 Unrelaxed Cell: [[18.06574058 0. 0. ] [ 0. 18.06574058 0. ] [ 0. 0. 18.06574058]] Unrelaxed Cell Vector: [18.0657405779, 0.0, 18.0657405779, 0.0, 0.0, 18.0657405779] Unrelaxed Cell Energy: -1747.38251048 Energy of Unrelaxed Cell With Vacancy: -1747.38251048 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:42 -1740.392980 0.7483 FIRE: 1 22:22:42 -1740.460277 0.6445 FIRE: 2 22:22:42 -1740.557639 0.4547 FIRE: 3 22:22:42 -1740.634745 0.2036 FIRE: 4 22:22:42 -1740.660581 0.1552 FIRE: 5 22:22:42 -1740.662660 0.1498 FIRE: 6 22:22:42 -1740.666491 0.1395 FIRE: 7 22:22:42 -1740.671483 0.1245 FIRE: 8 22:22:42 -1740.676906 0.1057 FIRE: 9 22:22:42 -1740.682037 0.0840 FIRE: 10 22:22:42 -1740.686334 0.0606 FIRE: 11 22:22:43 -1740.689568 0.0544 FIRE: 12 22:22:43 -1740.692125 0.0707 FIRE: 13 22:22:43 -1740.694248 0.0799 FIRE: 14 22:22:43 -1740.696402 0.0785 FIRE: 15 22:22:43 -1740.698815 0.0642 FIRE: 16 22:22:43 -1740.701145 0.0359 FIRE: 17 22:22:43 -1740.702431 0.0223 FIRE: 18 22:22:43 -1740.702528 0.0219 FIRE: 19 22:22:43 -1740.702712 0.0211 FIRE: 20 22:22:43 -1740.702970 0.0198 FIRE: 21 22:22:43 -1740.703281 0.0182 FIRE: 22 22:22:43 -1740.703621 0.0163 FIRE: 23 22:22:43 -1740.703968 0.0142 FIRE: 24 22:22:43 -1740.704300 0.0120 FIRE: 25 22:22:43 -1740.704631 0.0095 FIRE: 26 22:22:43 -1740.704937 0.0088 FIRE: 27 22:22:43 -1740.705198 0.0090 FIRE: 28 22:22:43 -1740.705403 0.0084 FIRE: 29 22:22:43 -1740.705550 0.0084 FIRE: 30 22:22:43 -1740.705645 0.0110 FIRE: 31 22:22:44 -1740.705699 0.0120 FIRE: 32 22:22:44 -1740.705711 0.0118 FIRE: 33 22:22:44 -1740.705733 0.0114 FIRE: 34 22:22:44 -1740.705765 0.0107 FIRE: 35 22:22:44 -1740.705805 0.0099 FIRE: 36 22:22:44 -1740.705849 0.0090 FIRE: 37 22:22:44 -1740.705896 0.0079 FIRE: 38 22:22:44 -1740.705943 0.0067 FIRE: 39 22:22:44 -1740.705992 0.0057 FIRE: 40 22:22:44 -1740.706040 0.0050 FIRE: 41 22:22:44 -1740.706082 0.0040 FIRE: 42 22:22:44 -1740.706114 0.0026 FIRE: 43 22:22:44 -1740.706134 0.0023 FIRE: 44 22:22:44 -1740.706144 0.0024 FIRE: 45 22:22:44 -1740.706150 0.0030 FIRE: 46 22:22:44 -1740.706152 0.0029 FIRE: 47 22:22:44 -1740.706155 0.0028 FIRE: 48 22:22:44 -1740.706160 0.0027 FIRE: 49 22:22:44 -1740.706167 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.181126 Iterations: 426 Function evaluations: 746 Current VFE: 3.18112611511 Energy of Supercell: -1747.38251048 Unrelaxed Cell Volume: 5896.13350431 Current Relaxed Cell Volume: 5893.65141845 Current Relaxation Volume: 2.48208586083 Current Cell: [[ 1.80632072e+01 0.00000000e+00 0.00000000e+00] [ 1.06601774e-06 1.80632034e+01 0.00000000e+00] [-7.11921287e-08 -5.79484828e-07 1.80632050e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:47 -1740.706619 0.0029 FIRE: 1 22:23:47 -1740.706626 0.0027 FIRE: 2 22:23:47 -1740.706638 0.0022 FIRE: 3 22:23:47 -1740.706652 0.0017 FIRE: 4 22:23:47 -1740.706665 0.0015 FIRE: 5 22:23:47 -1740.706675 0.0011 FIRE: 6 22:23:47 -1740.706682 0.0013 FIRE: 7 22:23:47 -1740.706687 0.0016 FIRE: 8 22:23:47 -1740.706692 0.0016 FIRE: 9 22:23:47 -1740.706698 0.0017 FIRE: 10 22:23:47 -1740.706704 0.0015 FIRE: 11 22:23:47 -1740.706708 0.0012 FIRE: 12 22:23:47 -1740.706706 0.0007 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.181039 Iterations: 155 Function evaluations: 349 Current VFE: 3.18103894603 Energy of Supercell: -1747.38251048 Unrelaxed Cell Volume: 5896.13350431 Current Relaxed Cell Volume: 5893.61009767 Current Relaxation Volume: 2.52340664601 Current Cell: [[ 1.80631632e+01 0.00000000e+00 0.00000000e+00] [ 1.07727572e-06 1.80631629e+01 0.00000000e+00] [-7.04585510e-08 -5.95390499e-07 1.80631628e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:13 -1740.706707 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.181039 Iterations: 137 Function evaluations: 308 Step Time Energy fmax FIRE: 0 22:24:38 -1740.706707 0.0007 FIRE: 1 22:24:39 -1740.706707 0.0006 FIRE: 2 22:24:39 -1740.706708 0.0005 FIRE: 3 22:24:39 -1740.706708 0.0004 FIRE: 4 22:24:39 -1740.706709 0.0003 FIRE: 5 22:24:39 -1740.706709 0.0003 FIRE: 6 22:24:39 -1740.706709 0.0003 FIRE: 7 22:24:39 -1740.706710 0.0003 FIRE: 8 22:24:39 -1740.706710 0.0003 FIRE: 9 22:24:39 -1740.706710 0.0003 FIRE: 10 22:24:39 -1740.706710 0.0002 FIRE: 11 22:24:39 -1740.706710 0.0002 FIRE: 12 22:24:39 -1740.706710 0.0002 FIRE: 13 22:24:39 -1740.706710 0.0001 FIRE: 14 22:24:39 -1740.706710 0.0001 FIRE: 15 22:24:39 -1740.706710 0.0001 FIRE: 16 22:24:39 -1740.706710 0.0001 FIRE: 17 22:24:39 -1740.706710 0.0001 FIRE: 18 22:24:39 -1740.706710 0.0001 FIRE: 19 22:24:39 -1740.706710 0.0001 Optimization terminated successfully. Current function value: 3.181035 Iterations: 151 Function evaluations: 391 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.18103499597 Vacancy Formation Energy (unrelaxed): 3.49476502096 Unrelaxed Cell Volume: 5896.13350431 Relaxed Cell Volume: 5893.61009767 Relaxation Volume: 2.52340664601 Relaxed Cell Vector: [18.06316500666395, 1.1024711602605635e-06, 18.063166024995265, -7.250271182149867e-08, -5.882570579935306e-07, 18.063166101413614] Unrelaxed Cell Vector: [18.0657405779, 0.0, 18.0657405779, 0.0, 0.0, 18.0657405779] Relaxed Cell: [[ 1.80631650e+01 0.00000000e+00 0.00000000e+00] [ 1.10247116e-06 1.80631660e+01 0.00000000e+00] [-7.25027118e-08 -5.88257058e-07 1.80631661e+01]] Unrelaxed Cell: [[18.06574058 0. 0. ] [ 0. 18.06574058 0. ] [ 0. 0. 18.06574058]] Supercell Size: 6 Unrelaxed Cell: [[21.67888869 0. 0. ] [ 0. 21.67888869 0. ] [ 0. 0. 21.67888869]] Unrelaxed Cell Vector: [21.67888869348, 0.0, 21.67888869348, 0.0, 0.0, 21.67888869348] Unrelaxed Cell Energy: -3019.47697811 Energy of Unrelaxed Cell With Vacancy: -3019.47697811 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:12 -3012.487448 0.7483 FIRE: 1 22:25:12 -3012.554745 0.6445 FIRE: 2 22:25:12 -3012.652106 0.4547 FIRE: 3 22:25:12 -3012.729211 0.2036 FIRE: 4 22:25:12 -3012.755042 0.1552 FIRE: 5 22:25:12 -3012.757121 0.1498 FIRE: 6 22:25:12 -3012.760951 0.1395 FIRE: 7 22:25:12 -3012.765942 0.1245 FIRE: 8 22:25:12 -3012.771363 0.1057 FIRE: 9 22:25:12 -3012.776494 0.0840 FIRE: 10 22:25:12 -3012.780791 0.0607 FIRE: 11 22:25:13 -3012.784030 0.0544 FIRE: 12 22:25:13 -3012.786596 0.0708 FIRE: 13 22:25:13 -3012.788739 0.0799 FIRE: 14 22:25:13 -3012.790921 0.0786 FIRE: 15 22:25:13 -3012.793364 0.0642 FIRE: 16 22:25:13 -3012.795708 0.0360 FIRE: 17 22:25:13 -3012.796952 0.0221 FIRE: 18 22:25:13 -3012.797043 0.0217 FIRE: 19 22:25:13 -3012.797218 0.0208 FIRE: 20 22:25:13 -3012.797463 0.0195 FIRE: 21 22:25:13 -3012.797759 0.0179 FIRE: 22 22:25:14 -3012.798086 0.0160 FIRE: 23 22:25:14 -3012.798421 0.0139 FIRE: 24 22:25:14 -3012.798747 0.0117 FIRE: 25 22:25:14 -3012.799078 0.0093 FIRE: 26 22:25:14 -3012.799394 0.0084 FIRE: 27 22:25:14 -3012.799679 0.0073 FIRE: 28 22:25:14 -3012.799921 0.0064 FIRE: 29 22:25:14 -3012.800118 0.0079 FIRE: 30 22:25:14 -3012.800271 0.0105 FIRE: 31 22:25:14 -3012.800394 0.0116 FIRE: 32 22:25:14 -3012.800508 0.0111 FIRE: 33 22:25:14 -3012.800647 0.0142 FIRE: 34 22:25:15 -3012.800831 0.0147 FIRE: 35 22:25:15 -3012.801016 0.0105 FIRE: 36 22:25:15 -3012.801104 0.0039 FIRE: 37 22:25:15 -3012.801114 0.0037 FIRE: 38 22:25:15 -3012.801132 0.0033 FIRE: 39 22:25:15 -3012.801154 0.0026 FIRE: 40 22:25:15 -3012.801177 0.0021 FIRE: 41 22:25:15 -3012.801198 0.0018 FIRE: 42 22:25:15 -3012.801215 0.0019 FIRE: 43 22:25:15 -3012.801229 0.0019 FIRE: 44 22:25:15 -3012.801241 0.0017 FIRE: 45 22:25:16 -3012.801251 0.0015 FIRE: 46 22:25:16 -3012.801257 0.0015 FIRE: 47 22:25:16 -3012.801259 0.0011 FIRE: 48 22:25:16 -3012.801260 0.0011 FIRE: 49 22:25:16 -3012.801261 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.180683 Iterations: 346 Function evaluations: 620 Current VFE: 3.18068299094 Energy of Supercell: -3019.47697811 Unrelaxed Cell Volume: 10188.5186955 Current Relaxed Cell Volume: 10185.9959041 Current Relaxation Volume: 2.52279131465 Current Cell: [[2.16771016e+01 0.00000000e+00 0.00000000e+00] [6.17643834e-07 2.16770983e+01 0.00000000e+00] [2.24370505e-06 4.96541094e-07 2.16770978e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:54 -3012.801530 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.180683 Iterations: 91 Function evaluations: 254 Step Time Energy fmax FIRE: 0 22:27:35 -3012.801530 0.0009 FIRE: 1 22:27:35 -3012.801532 0.0009 FIRE: 2 22:27:35 -3012.801535 0.0007 FIRE: 3 22:27:35 -3012.801539 0.0005 FIRE: 4 22:27:35 -3012.801541 0.0006 FIRE: 5 22:27:35 -3012.801543 0.0007 FIRE: 6 22:27:35 -3012.801544 0.0006 FIRE: 7 22:27:35 -3012.801545 0.0005 FIRE: 8 22:27:35 -3012.801545 0.0006 FIRE: 9 22:27:35 -3012.801545 0.0006 FIRE: 10 22:27:35 -3012.801545 0.0005 FIRE: 11 22:27:35 -3012.801546 0.0005 FIRE: 12 22:27:36 -3012.801546 0.0004 FIRE: 13 22:27:36 -3012.801546 0.0003 FIRE: 14 22:27:36 -3012.801547 0.0003 FIRE: 15 22:27:36 -3012.801547 0.0003 FIRE: 16 22:27:36 -3012.801547 0.0002 FIRE: 17 22:27:36 -3012.801548 0.0002 FIRE: 18 22:27:36 -3012.801548 0.0002 FIRE: 19 22:27:36 -3012.801548 0.0002 Optimization terminated successfully. Current function value: 3.180665 Iterations: 165 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.18066510692 Vacancy Formation Energy (unrelaxed): 3.49476502097 Unrelaxed Cell Volume: 10188.5186955 Relaxed Cell Volume: 10185.9959041 Relaxation Volume: 2.52279131465 Relaxed Cell Vector: [21.6770993313976, 6.347694081023282e-07, 21.677099853283146, 2.1694716941629553e-06, 5.284299710671033e-07, 21.67710102104913] Unrelaxed Cell Vector: [21.67888869348, 0.0, 21.67888869348, 0.0, 0.0, 21.67888869348] Relaxed Cell: [[2.16770993e+01 0.00000000e+00 0.00000000e+00] [6.34769408e-07 2.16770999e+01 0.00000000e+00] [2.16947169e-06 5.28429971e-07 2.16771010e+01]] Unrelaxed Cell: [[21.67888869 0. 0. ] [ 0. 21.67888869 0. ] [ 0. 0. 21.67888869]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.494765020949899, 3.49476502096104, 3.494765020972409] Formation Energy By Size: [3.182391655198785, 3.1810349959696396, 3.180665106916422] Relaxation Volume By Size: [2.516736628466788, 2.5234066460125177, 2.5227913146463834] [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: [3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -1.46124646e-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: [3.18239166 3.181035 ] Fitting Results: (array([3.17961162, 0.17792252]), 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: [2.51673663 2.52340665] Fitting Results: (array([ 2.5304047, -0.8747564]), 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: [3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -3.37313833e-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: [3.181035 3.18066511] Fitting Results: (array([3.18015702, 0.1097473 ]), 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: [2.52340665 2.52279131] Fitting Results: (array([2.52194608, 0.18257084]), 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: [3.49476502 3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -1.94739215e-09]), array([1.26799735e-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: [3.18239166 3.181035 3.18066511] Fitting Results: (array([3.17985149, 0.1605857 ]), array([1.61222346e-08]), 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: [2.51673663 2.52340665 2.52279131] Fitting Results: (array([ 2.5266845 , -0.60588026]), array([3.87784977e-06]), 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: [3.49476502 3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -1.16653017e-08, 3.37371680e-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: [3.18239166 3.181035 3.18066511] Fitting Results: (array([ 3.18059767, -0.18593269, 1.20299014]), 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: [2.51673663 2.52340665 2.52279131] Fitting Results: (array([ 2.51511196, 4.76826212, -18.65713441]), 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: [3.49476502 3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -7.07655734e-09, 6.52141544e-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: [3.18239166 3.181035 3.18066511] Fitting Results: (array([ 3.18046934, -0.02230858, 2.32538738]), 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: [2.51673663 2.52340665 2.52279131] Fitting Results: (array([ 2.51710227, 2.23062116, -36.06435625]), 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: [3.49476502 3.49476502 3.49476502] Fitting Results: (array([ 3.49476502e+00, -5.56923480e-09, 1.73885450e-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: [3.18239166 3.181035 3.18066511] Fitting Results: (array([3.18038666, 0.03143909, 6.20035688]), 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: [2.51673663 2.52340665 2.52279131] Fitting Results: (array([ 2.51838456, 1.39705031, -96.16113043]), 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([3.494765020972728, 3.494765020988025]) list([3.494765020979456]) list([3.494765021000384]) list([3.494765020996786]) list([3.4947650209944645])] Formation Energy Fits By Size: [list([3.1796116157947965, 3.1801570175576073]) list([3.179851489497678]) list([3.180597673286498]) list([3.18046934064943]) list([3.180386660405103])] Relaxation Volume Fits By Size: [list([2.5304046972080356, 2.521946079253343]) list([2.5266845038599297]) list([2.5151119640846478]) list([2.517102270721147]) list([2.518384555903996])] [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" 3.494765020988025 "source-unit" "eV" "source-std-uncert-value" 1.788402551028839e-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" 3.61314811558 "source-unit" "angstrom" } "host-b" { "source-value" 3.61314811558 "source-unit" "angstrom" } "host-c" { "source-value" 3.61314811558 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4947650209576837 "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" 3.61314811558 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61314811558 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61314811558 "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" [ "Cu" ] } } { "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" 3.1801570175576073 "source-unit" "eV" "source-std-uncert-value" 0.0004410184914178588 } "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" 3.61314811558 "source-unit" "angstrom" } "host-b" { "source-value" 3.61314811558 "source-unit" "angstrom" } "host-c" { "source-value" 3.61314811558 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.4947650209576837 "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" 3.61314811558 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61314811558 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61314811558 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.521946079253343 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006934663701049813 } "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" 3.61314811558 "source-unit" "angstrom" } "host-b" { "source-value" 3.61314811558 "source-unit" "angstrom" } "host-c" { "source-value" 3.61314811558 "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" [ "Cu" ] } } ]