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 Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ni__MO_758825945924_001 [3.52732938528] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.10931754 0. 0. ] [ 0. 14.10931754 0. ] [ 0. 0. 14.10931754]] Unrelaxed Cell Vector: [14.10931754112, 0.0, 14.10931754112, 0.0, 0.0, 14.10931754112] Unrelaxed Cell Energy: -1073.65564469 Energy of Unrelaxed Cell With Vacancy: -1073.65564469 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:12 -1065.267710 0.8968 FIRE: 1 22:25:12 -1065.362556 0.7366 FIRE: 2 22:25:12 -1065.485591 0.4470 FIRE: 3 22:25:12 -1065.558018 0.1695 FIRE: 4 22:25:12 -1065.557153 0.2429 FIRE: 5 22:25:12 -1065.562155 0.2260 FIRE: 6 22:25:12 -1065.570994 0.1934 FIRE: 7 22:25:12 -1065.581637 0.1471 FIRE: 8 22:25:12 -1065.591710 0.1029 FIRE: 9 22:25:12 -1065.599145 0.0650 FIRE: 10 22:25:12 -1065.602848 0.0438 FIRE: 11 22:25:12 -1065.603355 0.0912 FIRE: 12 22:25:12 -1065.603500 0.0901 FIRE: 13 22:25:12 -1065.603781 0.0877 FIRE: 14 22:25:12 -1065.604185 0.0842 FIRE: 15 22:25:13 -1065.604691 0.0797 FIRE: 16 22:25:13 -1065.605274 0.0742 FIRE: 17 22:25:13 -1065.605906 0.0678 FIRE: 18 22:25:13 -1065.606561 0.0606 FIRE: 19 22:25:13 -1065.607278 0.0520 FIRE: 20 22:25:13 -1065.608026 0.0419 FIRE: 21 22:25:13 -1065.608767 0.0305 FIRE: 22 22:25:13 -1065.609463 0.0257 FIRE: 23 22:25:13 -1065.610102 0.0297 FIRE: 24 22:25:13 -1065.610709 0.0321 FIRE: 25 22:25:13 -1065.611345 0.0334 FIRE: 26 22:25:13 -1065.612064 0.0315 FIRE: 27 22:25:13 -1065.612857 0.0255 FIRE: 28 22:25:13 -1065.613587 0.0153 FIRE: 29 22:25:13 -1065.613997 0.0074 FIRE: 30 22:25:13 -1065.613907 0.0148 FIRE: 31 22:25:13 -1065.613926 0.0143 FIRE: 32 22:25:13 -1065.613960 0.0134 FIRE: 33 22:25:13 -1065.614006 0.0121 FIRE: 34 22:25:13 -1065.614057 0.0104 FIRE: 35 22:25:13 -1065.614107 0.0084 FIRE: 36 22:25:13 -1065.614150 0.0062 FIRE: 37 22:25:13 -1065.614184 0.0041 FIRE: 38 22:25:13 -1065.614210 0.0048 FIRE: 39 22:25:13 -1065.614229 0.0063 FIRE: 40 22:25:13 -1065.614247 0.0069 FIRE: 41 22:25:13 -1065.614267 0.0065 FIRE: 42 22:25:13 -1065.614290 0.0050 FIRE: 43 22:25:13 -1065.614308 0.0036 FIRE: 44 22:25:13 -1065.614309 0.0023 FIRE: 45 22:25:13 -1065.614309 0.0022 FIRE: 46 22:25:13 -1065.614310 0.0022 FIRE: 47 22:25:13 -1065.614312 0.0022 FIRE: 48 22:25:13 -1065.614313 0.0021 FIRE: 49 22:25:13 -1065.614315 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.846633 Iterations: 297 Function evaluations: 574 Current VFE: 3.84663345909 Energy of Supercell: -1073.65564469 Unrelaxed Cell Volume: 2808.7819342 Current Relaxed Cell Volume: 2806.90383088 Current Relaxation Volume: 1.87810332466 Current Cell: [[1.41061712e+01 0.00000000e+00 0.00000000e+00] [3.95543489e-05 1.41061730e+01 0.00000000e+00] [3.68424807e-05 3.81390677e-05 1.41061721e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:35 -1065.615044 0.0026 FIRE: 1 22:25:35 -1065.615046 0.0023 FIRE: 2 22:25:35 -1065.615050 0.0017 FIRE: 3 22:25:35 -1065.615053 0.0013 FIRE: 4 22:25:35 -1065.615056 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.846621 Iterations: 325 Function evaluations: 597 Current VFE: 3.84662137154 Energy of Supercell: -1073.65564469 Unrelaxed Cell Volume: 2808.7819342 Current Relaxed Cell Volume: 2806.89943645 Current Relaxation Volume: 1.88249774626 Current Cell: [[ 1.41061648e+01 0.00000000e+00 0.00000000e+00] [-9.05997372e-08 1.41061646e+01 0.00000000e+00] [ 4.27094708e-07 2.45924169e-07 1.41061648e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:57 -1065.615056 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.846621 Iterations: 105 Function evaluations: 261 Step Time Energy fmax FIRE: 0 22:26:06 -1065.615056 0.0008 FIRE: 1 22:26:06 -1065.615056 0.0007 FIRE: 2 22:26:06 -1065.615057 0.0006 FIRE: 3 22:26:06 -1065.615057 0.0004 FIRE: 4 22:26:06 -1065.615057 0.0004 FIRE: 5 22:26:06 -1065.615057 0.0003 FIRE: 6 22:26:06 -1065.615058 0.0002 FIRE: 7 22:26:06 -1065.615058 0.0002 FIRE: 8 22:26:06 -1065.615058 0.0002 FIRE: 9 22:26:06 -1065.615058 0.0002 FIRE: 10 22:26:06 -1065.615058 0.0001 FIRE: 11 22:26:06 -1065.615058 0.0001 FIRE: 12 22:26:06 -1065.615058 0.0001 FIRE: 13 22:26:06 -1065.615058 0.0001 FIRE: 14 22:26:06 -1065.615058 0.0001 FIRE: 15 22:26:06 -1065.615058 0.0001 FIRE: 16 22:26:06 -1065.615058 0.0001 FIRE: 17 22:26:06 -1065.615058 0.0000 FIRE: 18 22:26:06 -1065.615058 0.0001 FIRE: 19 22:26:06 -1065.615058 0.0001 Optimization terminated successfully. Current function value: 3.846620 Iterations: 195 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.84661960442 Vacancy Formation Energy (unrelaxed): 4.19396736205 Unrelaxed Cell Volume: 2808.7819342 Relaxed Cell Volume: 2806.89943645 Relaxation Volume: 1.88249774626 Relaxed Cell Vector: [14.106162404014977, -9.085333742300482e-08, 14.10616235943306, 4.367431385425593e-07, 2.444918524028183e-07, 14.10616194718888] Unrelaxed Cell Vector: [14.10931754112, 0.0, 14.10931754112, 0.0, 0.0, 14.10931754112] Relaxed Cell: [[ 1.41061624e+01 0.00000000e+00 0.00000000e+00] [-9.08533374e-08 1.41061624e+01 0.00000000e+00] [ 4.36743139e-07 2.44491852e-07 1.41061619e+01]] Unrelaxed Cell: [[14.10931754 0. 0. ] [ 0. 14.10931754 0. ] [ 0. 0. 14.10931754]] Supercell Size: 5 Unrelaxed Cell: [[17.63664693 0. 0. ] [ 0. 17.63664693 0. ] [ 0. 0. 17.63664693]] Unrelaxed Cell Vector: [17.636646926399997, 0.0, 17.636646926399997, 0.0, 0.0, 17.636646926399997] Unrelaxed Cell Energy: -2096.98368103 Energy of Unrelaxed Cell With Vacancy: -2096.98368103 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:23 -2088.595746 0.8968 FIRE: 1 22:26:23 -2088.690593 0.7366 FIRE: 2 22:26:23 -2088.813628 0.4470 FIRE: 3 22:26:23 -2088.886069 0.1696 FIRE: 4 22:26:23 -2088.885317 0.2428 FIRE: 5 22:26:23 -2088.890341 0.2259 FIRE: 6 22:26:23 -2088.899220 0.1933 FIRE: 7 22:26:23 -2088.909916 0.1469 FIRE: 8 22:26:23 -2088.920042 0.1030 FIRE: 9 22:26:24 -2088.927511 0.0651 FIRE: 10 22:26:24 -2088.931204 0.0439 FIRE: 11 22:26:24 -2088.931635 0.0915 FIRE: 12 22:26:24 -2088.931776 0.0903 FIRE: 13 22:26:24 -2088.932051 0.0880 FIRE: 14 22:26:24 -2088.932446 0.0845 FIRE: 15 22:26:24 -2088.932941 0.0799 FIRE: 16 22:26:24 -2088.933512 0.0744 FIRE: 17 22:26:24 -2088.934133 0.0680 FIRE: 18 22:26:24 -2088.934777 0.0608 FIRE: 19 22:26:24 -2088.935486 0.0522 FIRE: 20 22:26:24 -2088.936231 0.0420 FIRE: 21 22:26:24 -2088.936978 0.0305 FIRE: 22 22:26:24 -2088.937696 0.0248 FIRE: 23 22:26:24 -2088.938376 0.0288 FIRE: 24 22:26:24 -2088.939049 0.0314 FIRE: 25 22:26:24 -2088.939777 0.0326 FIRE: 26 22:26:24 -2088.940619 0.0310 FIRE: 27 22:26:24 -2088.941569 0.0253 FIRE: 28 22:26:24 -2088.942503 0.0159 FIRE: 29 22:26:24 -2088.943181 0.0106 FIRE: 30 22:26:24 -2088.943427 0.0115 FIRE: 31 22:26:24 -2088.943447 0.0111 FIRE: 32 22:26:24 -2088.943485 0.0102 FIRE: 33 22:26:24 -2088.943537 0.0090 FIRE: 34 22:26:24 -2088.943595 0.0075 FIRE: 35 22:26:25 -2088.943654 0.0060 FIRE: 36 22:26:25 -2088.943709 0.0052 FIRE: 37 22:26:25 -2088.943758 0.0055 FIRE: 38 22:26:25 -2088.943803 0.0057 FIRE: 39 22:26:25 -2088.943847 0.0056 FIRE: 40 22:26:25 -2088.943894 0.0054 FIRE: 41 22:26:25 -2088.943949 0.0058 FIRE: 42 22:26:25 -2088.944010 0.0053 FIRE: 43 22:26:25 -2088.944068 0.0038 FIRE: 44 22:26:25 -2088.944104 0.0029 FIRE: 45 22:26:25 -2088.944117 0.0058 FIRE: 46 22:26:25 -2088.944120 0.0056 FIRE: 47 22:26:25 -2088.944124 0.0052 FIRE: 48 22:26:25 -2088.944131 0.0047 FIRE: 49 22:26:25 -2088.944137 0.0040 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.845196 Iterations: 444 Function evaluations: 766 Current VFE: 3.84519632821 Energy of Supercell: -2096.98368103 Unrelaxed Cell Volume: 5485.90221523 Current Relaxed Cell Volume: 5484.02511073 Current Relaxation Volume: 1.87710449999 Current Cell: [[ 1.76346358e+01 0.00000000e+00 0.00000000e+00] [-2.13010794e-07 1.76346353e+01 0.00000000e+00] [-2.46171708e-07 8.86275540e-07 1.76346343e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:27:16 -2088.944517 0.0038 FIRE: 1 22:27:16 -2088.944523 0.0032 FIRE: 2 22:27:16 -2088.944532 0.0023 FIRE: 3 22:27:16 -2088.944542 0.0020 FIRE: 4 22:27:16 -2088.944552 0.0017 FIRE: 5 22:27:16 -2088.944561 0.0012 FIRE: 6 22:27:16 -2088.944567 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.845147 Iterations: 148 Function evaluations: 340 Current VFE: 3.84514655051 Energy of Supercell: -2096.98368103 Unrelaxed Cell Volume: 5485.90221523 Current Relaxed Cell Volume: 5484.01560509 Current Relaxation Volume: 1.88661014922 Current Cell: [[ 1.76346251e+01 0.00000000e+00 0.00000000e+00] [-2.07858487e-07 1.76346246e+01 0.00000000e+00] [-2.53094958e-07 9.00330615e-07 1.76346251e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:27:40 -2088.944567 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.845147 Iterations: 94 Function evaluations: 256 Step Time Energy fmax FIRE: 0 22:27:57 -2088.944567 0.0007 FIRE: 1 22:27:57 -2088.944568 0.0007 FIRE: 2 22:27:57 -2088.944569 0.0006 FIRE: 3 22:27:58 -2088.944571 0.0006 FIRE: 4 22:27:58 -2088.944573 0.0006 FIRE: 5 22:27:58 -2088.944575 0.0006 FIRE: 6 22:27:58 -2088.944577 0.0005 FIRE: 7 22:27:58 -2088.944579 0.0004 FIRE: 8 22:27:58 -2088.944580 0.0004 FIRE: 9 22:27:58 -2088.944581 0.0003 FIRE: 10 22:27:58 -2088.944582 0.0001 FIRE: 11 22:27:58 -2088.944582 0.0001 FIRE: 12 22:27:58 -2088.944582 0.0001 FIRE: 13 22:27:58 -2088.944582 0.0001 FIRE: 14 22:27:58 -2088.944582 0.0001 FIRE: 15 22:27:58 -2088.944582 0.0001 FIRE: 16 22:27:58 -2088.944582 0.0001 FIRE: 17 22:27:58 -2088.944582 0.0001 FIRE: 18 22:27:58 -2088.944582 0.0001 FIRE: 19 22:27:58 -2088.944582 0.0000 Optimization terminated successfully. Current function value: 3.845132 Iterations: 175 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.84513200703 Vacancy Formation Energy (unrelaxed): 4.19396736207 Unrelaxed Cell Volume: 5485.90221523 Relaxed Cell Volume: 5484.01560509 Relaxation Volume: 1.88661014922 Relaxed Cell Vector: [17.63462241316148, -2.145182523676313e-07, 17.63462203513233, -2.613372385566939e-07, 9.038153148686105e-07, 17.634623190872325] Unrelaxed Cell Vector: [17.636646926399997, 0.0, 17.636646926399997, 0.0, 0.0, 17.636646926399997] Relaxed Cell: [[ 1.76346224e+01 0.00000000e+00 0.00000000e+00] [-2.14518252e-07 1.76346220e+01 0.00000000e+00] [-2.61337239e-07 9.03815315e-07 1.76346232e+01]] Unrelaxed Cell: [[17.63664693 0. 0. ] [ 0. 17.63664693 0. ] [ 0. 0. 17.63664693]] Supercell Size: 6 Unrelaxed Cell: [[21.16397631 0. 0. ] [ 0. 21.16397631 0. ] [ 0. 0. 21.16397631]] Unrelaxed Cell Vector: [21.16397631168, 0.0, 21.16397631168, 0.0, 0.0, 21.16397631168] Unrelaxed Cell Energy: -3623.58780082 Energy of Unrelaxed Cell With Vacancy: -3623.58780082 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:26 -3615.199866 0.8968 FIRE: 1 22:28:26 -3615.294713 0.7366 FIRE: 2 22:28:26 -3615.417747 0.4470 FIRE: 3 22:28:26 -3615.490186 0.1696 FIRE: 4 22:28:26 -3615.489425 0.2428 FIRE: 5 22:28:26 -3615.494449 0.2259 FIRE: 6 22:28:26 -3615.503326 0.1933 FIRE: 7 22:28:26 -3615.514020 0.1469 FIRE: 8 22:28:26 -3615.524146 0.1031 FIRE: 9 22:28:26 -3615.531619 0.0651 FIRE: 10 22:28:26 -3615.535323 0.0439 FIRE: 11 22:28:26 -3615.535776 0.0915 FIRE: 12 22:28:26 -3615.535918 0.0903 FIRE: 13 22:28:26 -3615.536194 0.0880 FIRE: 14 22:28:26 -3615.536591 0.0845 FIRE: 15 22:28:26 -3615.537088 0.0799 FIRE: 16 22:28:26 -3615.537662 0.0744 FIRE: 17 22:28:26 -3615.538286 0.0680 FIRE: 18 22:28:26 -3615.538933 0.0608 FIRE: 19 22:28:26 -3615.539645 0.0522 FIRE: 20 22:28:27 -3615.540393 0.0420 FIRE: 21 22:28:27 -3615.541141 0.0305 FIRE: 22 22:28:27 -3615.541858 0.0249 FIRE: 23 22:28:27 -3615.542534 0.0289 FIRE: 24 22:28:27 -3615.543199 0.0315 FIRE: 25 22:28:27 -3615.543916 0.0327 FIRE: 26 22:28:27 -3615.544747 0.0310 FIRE: 27 22:28:27 -3615.545688 0.0253 FIRE: 28 22:28:27 -3615.546623 0.0159 FIRE: 29 22:28:27 -3615.547318 0.0086 FIRE: 30 22:28:27 -3615.547603 0.0118 FIRE: 31 22:28:27 -3615.547626 0.0114 FIRE: 32 22:28:27 -3615.547668 0.0106 FIRE: 33 22:28:27 -3615.547725 0.0094 FIRE: 34 22:28:27 -3615.547791 0.0078 FIRE: 35 22:28:27 -3615.547861 0.0060 FIRE: 36 22:28:27 -3615.547929 0.0053 FIRE: 37 22:28:27 -3615.547993 0.0056 FIRE: 38 22:28:27 -3615.548059 0.0059 FIRE: 39 22:28:27 -3615.548128 0.0059 FIRE: 40 22:28:27 -3615.548204 0.0057 FIRE: 41 22:28:27 -3615.548293 0.0057 FIRE: 42 22:28:27 -3615.548393 0.0053 FIRE: 43 22:28:27 -3615.548494 0.0039 FIRE: 44 22:28:27 -3615.548580 0.0029 FIRE: 45 22:28:27 -3615.548644 0.0060 FIRE: 46 22:28:27 -3615.548703 0.0072 FIRE: 47 22:28:27 -3615.548764 0.0058 FIRE: 48 22:28:28 -3615.548807 0.0028 FIRE: 49 22:28:28 -3615.548813 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.844797 Iterations: 359 Function evaluations: 647 Current VFE: 3.84479724986 Energy of Supercell: -3623.58780082 Unrelaxed Cell Volume: 9479.63902793 Current Relaxed Cell Volume: 9477.75158011 Current Relaxation Volume: 1.88744781857 Current Cell: [[ 2.11625729e+01 0.00000000e+00 0.00000000e+00] [-7.34952503e-08 2.11625719e+01 0.00000000e+00] [-1.57308632e-06 -2.24114362e-06 2.11625699e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:57 -3615.549036 0.0033 FIRE: 1 22:29:57 -3615.549044 0.0025 FIRE: 2 22:29:57 -3615.549055 0.0012 FIRE: 3 22:29:57 -3615.549062 0.0015 FIRE: 4 22:29:57 -3615.549068 0.0021 FIRE: 5 22:29:57 -3615.549074 0.0019 FIRE: 6 22:29:57 -3615.549081 0.0011 FIRE: 7 22:29:57 -3615.549084 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.844750 Iterations: 143 Function evaluations: 323 Current VFE: 3.84474993747 Energy of Supercell: -3623.58780082 Unrelaxed Cell Volume: 9479.63902793 Current Relaxed Cell Volume: 9477.74788279 Current Relaxation Volume: 1.89114513833 Current Cell: [[ 2.11625672e+01 0.00000000e+00 0.00000000e+00] [-7.23496083e-08 2.11625704e+01 0.00000000e+00] [-1.61217740e-06 -2.29468647e-06 2.11625690e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:43 -3615.549084 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.844750 Iterations: 123 Function evaluations: 292 Step Time Energy fmax FIRE: 0 22:31:25 -3615.549084 0.0008 FIRE: 1 22:31:25 -3615.549084 0.0007 FIRE: 2 22:31:25 -3615.549085 0.0005 FIRE: 3 22:31:25 -3615.549085 0.0004 FIRE: 4 22:31:25 -3615.549086 0.0004 FIRE: 5 22:31:25 -3615.549087 0.0003 FIRE: 6 22:31:25 -3615.549088 0.0002 FIRE: 7 22:31:25 -3615.549088 0.0002 FIRE: 8 22:31:25 -3615.549088 0.0002 FIRE: 9 22:31:25 -3615.549088 0.0002 FIRE: 10 22:31:25 -3615.549089 0.0002 FIRE: 11 22:31:25 -3615.549089 0.0002 FIRE: 12 22:31:26 -3615.549089 0.0001 FIRE: 13 22:31:26 -3615.549089 0.0001 FIRE: 14 22:31:26 -3615.549089 0.0001 FIRE: 15 22:31:26 -3615.549089 0.0001 FIRE: 16 22:31:26 -3615.549089 0.0001 FIRE: 17 22:31:26 -3615.549089 0.0001 FIRE: 18 22:31:26 -3615.549089 0.0001 FIRE: 19 22:31:26 -3615.549089 0.0000 Optimization terminated successfully. Current function value: 3.844745 Iterations: 186 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.84474459317 Vacancy Formation Energy (unrelaxed): 4.19396736206 Unrelaxed Cell Volume: 9479.63902793 Relaxed Cell Volume: 9477.74788279 Relaxation Volume: 1.89114513833 Relaxed Cell Vector: [21.16256978505995, -7.208989701170287e-08, 21.162568671830446, -1.6182744223790062e-06, -2.387721393247005e-06, 21.16257041577034] Unrelaxed Cell Vector: [21.16397631168, 0.0, 21.16397631168, 0.0, 0.0, 21.16397631168] Relaxed Cell: [[ 2.11625698e+01 0.00000000e+00 0.00000000e+00] [-7.20898970e-08 2.11625687e+01 0.00000000e+00] [-1.61827442e-06 -2.38772139e-06 2.11625704e+01]] Unrelaxed Cell: [[21.16397631 0. 0. ] [ 0. 21.16397631 0. ] [ 0. 0. 21.16397631]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [4.193967362045669, 4.193967362072726, 4.193967362061358] Formation Energy By Size: [3.846619604424859, 3.845132007025768, 3.844744593172436] Relaxation Volume By Size: [1.8824977462613788, 1.8866101492194502, 1.8911451383282838] [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: [4.19396736 4.19396736] Fitting Results: (array([ 4.19396736e+00, -3.54863548e-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: [3.8466196 3.84513201] Fitting Results: (array([3.84357125, 0.19509474]), 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: [1.88249775 1.88661015] Fitting Results: (array([ 1.8909248 , -0.53933154]), 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: [4.19396736 4.19396736] Fitting Results: (array([4.19396736e+00, 3.37313832e-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: [3.84513201 3.84474459] Fitting Results: (array([3.84421243, 0.11494697]), 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: [1.88661015 1.89114514] Fitting Results: (array([ 1.89737452, -1.34554622]), 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: [4.19396736 4.19396736 4.19396736] Fitting Results: (array([ 4.19396736e+00, -1.78830628e-09]), array([1.66181204e-22]), 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: [3.8466196 3.84513201 3.84474459] Fitting Results: (array([3.84385325, 0.17471333]), array([2.22820456e-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: [1.88249775 1.88661015 1.89114514] Fitting Results: (array([ 1.89376146, -0.74435027]), array([2.25462097e-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: [4.19396736 4.19396736 4.19396736] Fitting Results: (array([ 4.19396736e+00, 3.33924061e-08, -1.22135074e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.8466196 3.84513201 3.84474459] Fitting Results: (array([ 3.84473047, -0.2326587 , 1.41425258]), 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: [1.88249775 1.88661015 1.89114514] Fitting Results: (array([ 1.90258555, -4.84214735, 14.22611192]), 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: [4.19396736 4.19396736 4.19396736] Fitting Results: (array([ 4.19396736e+00, 1.67802641e-08, -2.36087854e-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: [3.8466196 3.84513201 3.84474459] Fitting Results: (array([ 3.8445796 , -0.04029983, 2.73375898]), 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: [1.88249775 1.88661015 1.89114514] Fitting Results: (array([ 1.90106794, -2.90718974, 27.49916237]), 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: [4.19396736 4.19396736 4.19396736] Fitting Results: (array([ 4.19396736e+00, 1.13234647e-08, -6.29498965e-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: [3.8466196 3.84513201 3.84474459] Fitting Results: (array([3.8444824 , 0.0228867 , 7.28922907]), 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: [1.88249775 1.88661015 1.89114514] Fitting Results: (array([ 1.90009019, -2.27158986, 73.32310386]), 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([4.193967362101112, 4.193967362045742]) list([4.1939673620767595]) list([4.193967362001006]) list([4.1939673620140345]) list([4.193967362022426])] Formation Energy Fits By Size: [list([3.8435712490988503, 3.8442124312859915]) list([3.843853248087374]) list([3.844730472523282]) list([3.8445796028222152]) list([3.844482402733205])] Relaxation Volume Fits By Size: [list([1.890924801503328, 1.8973745189722862]) list([1.8937614582897802]) list([1.9025855489803183]) list([1.9010679351631725]) list([1.9000901894855307])] [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" 4.193967362045742 "source-unit" "eV" "source-std-uncert-value" 5.344300007169175e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.52732938528 "source-unit" "angstrom" } "host-b" { "source-value" 3.52732938528 "source-unit" "angstrom" } "host-c" { "source-value" 3.52732938528 "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" 4.193967362055898 "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" 3.52732938528 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52732938528 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52732938528 "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" 3.8442124312859915 "source-unit" "eV" "source-std-uncert-value" 0.0005180688034190305 } "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" 3.52732938528 "source-unit" "angstrom" } "host-b" { "source-value" 3.52732938528 "source-unit" "angstrom" } "host-c" { "source-value" 3.52732938528 "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" 4.193967362055898 "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" 3.52732938528 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52732938528 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52732938528 "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" 1.8973745189722862 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005315013682347842 } "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" 3.52732938528 "source-unit" "angstrom" } "host-b" { "source-value" 3.52732938528 "source-unit" "angstrom" } "host-c" { "source-value" 3.52732938528 "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" ] } } ]