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: Nb bcc EAM_Dynamo_Fellinger_Park_Nb__MO_102133002179_004 [3.30789890885] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.53949454 0. 0. ] [ 0. 16.53949454 0. ] [ 0. 0. 16.53949454]] Unrelaxed Cell Vector: [16.53949454425, 0.0, 16.53949454425, 0.0, 0.0, 16.53949454425] Unrelaxed Cell Energy: -1772.80824501 Energy of Unrelaxed Cell With Vacancy: -1772.80824501 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:42:48 -1762.516056 0.2271 FIRE: 1 21:42:48 -1762.523217 0.2185 FIRE: 2 21:42:48 -1762.536378 0.2013 FIRE: 3 21:42:48 -1762.553441 0.1756 FIRE: 4 21:42:48 -1762.571768 0.1414 FIRE: 5 21:42:48 -1762.588669 0.0997 FIRE: 6 21:42:48 -1762.601896 0.0523 FIRE: 7 21:42:48 -1762.610064 0.0409 FIRE: 8 21:42:48 -1762.612996 0.0449 FIRE: 9 21:42:48 -1762.613145 0.0438 FIRE: 10 21:42:48 -1762.613430 0.0417 FIRE: 11 21:42:48 -1762.613824 0.0386 FIRE: 12 21:42:48 -1762.614292 0.0346 FIRE: 13 21:42:48 -1762.614793 0.0297 FIRE: 14 21:42:48 -1762.615285 0.0242 FIRE: 15 21:42:48 -1762.615728 0.0181 FIRE: 16 21:42:48 -1762.616123 0.0142 FIRE: 17 21:42:48 -1762.616412 0.0100 FIRE: 18 21:42:48 -1762.616554 0.0077 FIRE: 19 21:42:48 -1762.616549 0.0127 FIRE: 20 21:42:48 -1762.616556 0.0126 FIRE: 21 21:42:48 -1762.616570 0.0123 FIRE: 22 21:42:48 -1762.616590 0.0118 FIRE: 23 21:42:48 -1762.616615 0.0112 FIRE: 24 21:42:48 -1762.616644 0.0104 FIRE: 25 21:42:48 -1762.616674 0.0095 FIRE: 26 21:42:48 -1762.616704 0.0085 FIRE: 27 21:42:48 -1762.616736 0.0073 FIRE: 28 21:42:48 -1762.616767 0.0058 FIRE: 29 21:42:48 -1762.616794 0.0041 FIRE: 30 21:42:48 -1762.616812 0.0027 FIRE: 31 21:42:48 -1762.616820 0.0023 FIRE: 32 21:42:48 -1762.616818 0.0025 FIRE: 33 21:42:48 -1762.616818 0.0025 FIRE: 34 21:42:48 -1762.616819 0.0025 FIRE: 35 21:42:48 -1762.616821 0.0024 FIRE: 36 21:42:48 -1762.616823 0.0024 FIRE: 37 21:42:48 -1762.616826 0.0023 FIRE: 38 21:42:48 -1762.616828 0.0023 FIRE: 39 21:42:48 -1762.616831 0.0022 FIRE: 40 21:42:48 -1762.616834 0.0021 FIRE: 41 21:42:48 -1762.616838 0.0020 FIRE: 42 21:42:48 -1762.616841 0.0019 FIRE: 43 21:42:48 -1762.616844 0.0017 FIRE: 44 21:42:48 -1762.616846 0.0014 FIRE: 45 21:42:48 -1762.616847 0.0011 FIRE: 46 21:42:48 -1762.616848 0.0010 FIRE: 47 21:42:48 -1762.616848 0.0010 FIRE: 48 21:42:48 -1762.616848 0.0010 FIRE: 49 21:42:48 -1762.616848 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095519 Iterations: 425 Function evaluations: 768 Current VFE: 3.09551919397 Energy of Supercell: -1772.80824501 Unrelaxed Cell Volume: 4524.45944166 Current Relaxed Cell Volume: 4517.97571586 Current Relaxation Volume: 6.48372580029 Current Cell: [[1.65315907e+01 0.00000000e+00 0.00000000e+00] [3.96285306e-05 1.65315902e+01 0.00000000e+00] [4.18075243e-05 3.23066480e-05 1.65315897e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:42:53 -1762.621493 0.0045 FIRE: 1 21:42:53 -1762.621495 0.0041 FIRE: 2 21:42:53 -1762.621498 0.0034 FIRE: 3 21:42:53 -1762.621502 0.0024 FIRE: 4 21:42:53 -1762.621505 0.0012 FIRE: 5 21:42:53 -1762.621506 0.0006 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095506 Iterations: 146 Function evaluations: 337 Current VFE: 3.09550610809 Energy of Supercell: -1772.80824501 Unrelaxed Cell Volume: 4524.45944166 Current Relaxed Cell Volume: 4517.96012787 Current Relaxation Volume: 6.49931379563 Current Cell: [[1.65315725e+01 0.00000000e+00 0.00000000e+00] [3.99784520e-05 1.65315713e+01 0.00000000e+00] [4.10435696e-05 3.29538905e-05 1.65315697e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:42:55 -1762.621506 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095506 Iterations: 204 Function evaluations: 422 Step Time Energy fmax FIRE: 0 21:42:58 -1762.621506 0.0006 FIRE: 1 21:42:58 -1762.621506 0.0005 FIRE: 2 21:42:58 -1762.621506 0.0005 FIRE: 3 21:42:58 -1762.621506 0.0003 FIRE: 4 21:42:58 -1762.621506 0.0002 FIRE: 5 21:42:58 -1762.621507 0.0002 FIRE: 6 21:42:58 -1762.621507 0.0002 FIRE: 7 21:42:58 -1762.621507 0.0002 FIRE: 8 21:42:58 -1762.621507 0.0002 FIRE: 9 21:42:58 -1762.621507 0.0002 FIRE: 10 21:42:58 -1762.621507 0.0002 FIRE: 11 21:42:58 -1762.621507 0.0001 FIRE: 12 21:42:58 -1762.621507 0.0001 FIRE: 13 21:42:58 -1762.621507 0.0001 FIRE: 14 21:42:58 -1762.621507 0.0001 FIRE: 15 21:42:58 -1762.621507 0.0000 FIRE: 16 21:42:58 -1762.621507 0.0000 FIRE: 17 21:42:58 -1762.621507 0.0000 FIRE: 18 21:42:58 -1762.621507 0.0000 FIRE: 19 21:42:58 -1762.621507 0.0000 Optimization terminated successfully. Current function value: 3.095505 Iterations: 326 Function evaluations: 657 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.09550536377 Vacancy Formation Energy (unrelaxed): 3.20095566945 Unrelaxed Cell Volume: 4524.45944166 Relaxed Cell Volume: 4517.96012787 Relaxation Volume: 6.49931379563 Relaxed Cell Vector: [16.531569279426947, -1.055587225143991e-06, 16.53156829549593, 3.510119002030343e-07, 6.874688264705373e-07, 16.531568761020928] Unrelaxed Cell Vector: [16.53949454425, 0.0, 16.53949454425, 0.0, 0.0, 16.53949454425] Relaxed Cell: [[ 1.65315693e+01 0.00000000e+00 0.00000000e+00] [-1.05558723e-06 1.65315683e+01 0.00000000e+00] [ 3.51011900e-07 6.87468826e-07 1.65315688e+01]] Unrelaxed Cell: [[16.53949454 0. 0. ] [ 0. 16.53949454 0. ] [ 0. 0. 16.53949454]] Supercell Size: 6 Unrelaxed Cell: [[19.84739345 0. 0. ] [ 0. 19.84739345 0. ] [ 0. 0. 19.84739345]] Unrelaxed Cell Vector: [19.8473934531, 0.0, 19.8473934531, 0.0, 0.0, 19.8473934531] Unrelaxed Cell Energy: -3063.41264738 Energy of Unrelaxed Cell With Vacancy: -3063.41264738 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:43:04 -3053.120459 0.2271 FIRE: 1 21:43:04 -3053.127619 0.2185 FIRE: 2 21:43:04 -3053.140781 0.2013 FIRE: 3 21:43:04 -3053.157844 0.1756 FIRE: 4 21:43:04 -3053.176175 0.1414 FIRE: 5 21:43:04 -3053.193096 0.0997 FIRE: 6 21:43:04 -3053.206394 0.0523 FIRE: 7 21:43:04 -3053.214763 0.0410 FIRE: 8 21:43:04 -3053.218208 0.0448 FIRE: 9 21:43:04 -3053.218385 0.0437 FIRE: 10 21:43:04 -3053.218723 0.0415 FIRE: 11 21:43:04 -3053.219196 0.0384 FIRE: 12 21:43:04 -3053.219762 0.0343 FIRE: 13 21:43:04 -3053.220377 0.0294 FIRE: 14 21:43:04 -3053.220993 0.0238 FIRE: 15 21:43:04 -3053.221563 0.0180 FIRE: 16 21:43:04 -3053.222095 0.0146 FIRE: 17 21:43:04 -3053.222524 0.0106 FIRE: 18 21:43:04 -3053.222794 0.0074 FIRE: 19 21:43:04 -3053.222892 0.0136 FIRE: 20 21:43:04 -3053.222900 0.0134 FIRE: 21 21:43:04 -3053.222917 0.0131 FIRE: 22 21:43:04 -3053.222942 0.0127 FIRE: 23 21:43:04 -3053.222973 0.0121 FIRE: 24 21:43:04 -3053.223009 0.0113 FIRE: 25 21:43:04 -3053.223049 0.0105 FIRE: 26 21:43:04 -3053.223091 0.0095 FIRE: 27 21:43:04 -3053.223137 0.0083 FIRE: 28 21:43:04 -3053.223186 0.0069 FIRE: 29 21:43:04 -3053.223235 0.0053 FIRE: 30 21:43:04 -3053.223282 0.0044 FIRE: 31 21:43:04 -3053.223321 0.0041 FIRE: 32 21:43:04 -3053.223353 0.0036 FIRE: 33 21:43:04 -3053.223378 0.0033 FIRE: 34 21:43:04 -3053.223398 0.0037 FIRE: 35 21:43:04 -3053.223415 0.0044 FIRE: 36 21:43:04 -3053.223428 0.0044 FIRE: 37 21:43:04 -3053.223432 0.0035 FIRE: 38 21:43:04 -3053.223433 0.0034 FIRE: 39 21:43:04 -3053.223435 0.0033 FIRE: 40 21:43:04 -3053.223438 0.0031 FIRE: 41 21:43:04 -3053.223442 0.0028 FIRE: 42 21:43:04 -3053.223445 0.0024 FIRE: 43 21:43:04 -3053.223449 0.0020 FIRE: 44 21:43:04 -3053.223452 0.0016 FIRE: 45 21:43:04 -3053.223455 0.0011 FIRE: 46 21:43:04 -3053.223457 0.0006 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095282 Iterations: 193 Function evaluations: 410 Current VFE: 3.09528209979 Energy of Supercell: -3063.41264738 Unrelaxed Cell Volume: 7818.26591519 Current Relaxed Cell Volume: 7811.79874117 Current Relaxation Volume: 6.4671740241 Current Cell: [[ 1.98419205e+01 0.00000000e+00 0.00000000e+00] [ 7.99932195e-05 1.98419203e+01 0.00000000e+00] [-7.61228253e-05 1.15309025e-04 1.98419175e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:43:09 -3053.226132 0.0019 FIRE: 1 21:43:09 -3053.226133 0.0018 FIRE: 2 21:43:09 -3053.226135 0.0017 FIRE: 3 21:43:09 -3053.226137 0.0014 FIRE: 4 21:43:09 -3053.226139 0.0011 FIRE: 5 21:43:09 -3053.226141 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095274 Iterations: 379 Function evaluations: 701 Current VFE: 3.09527355568 Energy of Supercell: -3063.41264738 Unrelaxed Cell Volume: 7818.26591519 Current Relaxed Cell Volume: 7811.78777647 Current Relaxation Volume: 6.47813871884 Current Cell: [[ 1.98419117e+01 0.00000000e+00 0.00000000e+00] [ 3.45168479e-06 1.98419090e+01 0.00000000e+00] [-1.35917028e-06 -3.09803109e-06 1.98419097e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:43:19 -3053.226141 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095274 Iterations: 117 Function evaluations: 286 Step Time Energy fmax FIRE: 0 21:43:22 -3053.226141 0.0008 FIRE: 1 21:43:22 -3053.226141 0.0008 FIRE: 2 21:43:22 -3053.226141 0.0007 FIRE: 3 21:43:22 -3053.226142 0.0007 FIRE: 4 21:43:22 -3053.226143 0.0006 FIRE: 5 21:43:22 -3053.226143 0.0005 FIRE: 6 21:43:22 -3053.226144 0.0004 FIRE: 7 21:43:22 -3053.226144 0.0003 FIRE: 8 21:43:22 -3053.226145 0.0002 FIRE: 9 21:43:22 -3053.226145 0.0001 FIRE: 10 21:43:22 -3053.226145 0.0002 FIRE: 11 21:43:22 -3053.226145 0.0002 FIRE: 12 21:43:22 -3053.226145 0.0001 FIRE: 13 21:43:22 -3053.226145 0.0001 FIRE: 14 21:43:22 -3053.226145 0.0001 FIRE: 15 21:43:22 -3053.226145 0.0001 FIRE: 16 21:43:22 -3053.226145 0.0001 FIRE: 17 21:43:22 -3053.226145 0.0001 FIRE: 18 21:43:22 -3053.226145 0.0001 FIRE: 19 21:43:22 -3053.226145 0.0001 Optimization terminated successfully. Current function value: 3.095269 Iterations: 183 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.09526942348 Vacancy Formation Energy (unrelaxed): 3.20095566945 Unrelaxed Cell Volume: 7818.26591519 Relaxed Cell Volume: 7811.78777647 Relaxation Volume: 6.47813871884 Relaxed Cell Vector: [19.841904889701286, 3.536562405989237e-06, 19.841904848615414, -1.3798706329350715e-06, -3.0572573700958406e-06, 19.84190447633336] Unrelaxed Cell Vector: [19.8473934531, 0.0, 19.8473934531, 0.0, 0.0, 19.8473934531] Relaxed Cell: [[ 1.98419049e+01 0.00000000e+00 0.00000000e+00] [ 3.53656241e-06 1.98419048e+01 0.00000000e+00] [-1.37987063e-06 -3.05725737e-06 1.98419045e+01]] Unrelaxed Cell: [[19.84739345 0. 0. ] [ 0. 19.84739345 0. ] [ 0. 0. 19.84739345]] Supercell Size: 7 Unrelaxed Cell: [[23.15529236 0. 0. ] [ 0. 23.15529236 0. ] [ 0. 0. 23.15529236]] Unrelaxed Cell Vector: [23.15529236195, 0.0, 23.15529236195, 0.0, 0.0, 23.15529236195] Unrelaxed Cell Energy: -4864.58582432 Energy of Unrelaxed Cell With Vacancy: -4864.58582432 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:43:27 -4854.293636 0.2271 FIRE: 1 21:43:27 -4854.300796 0.2185 FIRE: 2 21:43:27 -4854.313958 0.2013 FIRE: 3 21:43:27 -4854.331021 0.1756 FIRE: 4 21:43:27 -4854.349352 0.1414 FIRE: 5 21:43:27 -4854.366273 0.0997 FIRE: 6 21:43:28 -4854.379575 0.0523 FIRE: 7 21:43:28 -4854.387959 0.0410 FIRE: 8 21:43:28 -4854.391468 0.0448 FIRE: 9 21:43:28 -4854.391652 0.0437 FIRE: 10 21:43:28 -4854.392005 0.0415 FIRE: 11 21:43:28 -4854.392499 0.0384 FIRE: 12 21:43:28 -4854.393096 0.0343 FIRE: 13 21:43:28 -4854.393749 0.0294 FIRE: 14 21:43:28 -4854.394411 0.0238 FIRE: 15 21:43:28 -4854.395038 0.0181 FIRE: 16 21:43:28 -4854.395642 0.0147 FIRE: 17 21:43:28 -4854.396163 0.0107 FIRE: 18 21:43:28 -4854.396543 0.0073 FIRE: 19 21:43:28 -4854.396758 0.0135 FIRE: 20 21:43:28 -4854.396837 0.0194 FIRE: 21 21:43:28 -4854.396852 0.0192 FIRE: 22 21:43:28 -4854.396880 0.0186 FIRE: 23 21:43:28 -4854.396921 0.0178 FIRE: 24 21:43:28 -4854.396972 0.0168 FIRE: 25 21:43:28 -4854.397030 0.0156 FIRE: 26 21:43:28 -4854.397093 0.0141 FIRE: 27 21:43:28 -4854.397156 0.0125 FIRE: 28 21:43:28 -4854.397223 0.0105 FIRE: 29 21:43:28 -4854.397291 0.0082 FIRE: 30 21:43:28 -4854.397352 0.0055 FIRE: 31 21:43:28 -4854.397403 0.0035 FIRE: 32 21:43:28 -4854.397440 0.0036 FIRE: 33 21:43:28 -4854.397464 0.0035 FIRE: 34 21:43:28 -4854.397481 0.0055 FIRE: 35 21:43:28 -4854.397498 0.0069 FIRE: 36 21:43:28 -4854.397517 0.0073 FIRE: 37 21:43:28 -4854.397536 0.0065 FIRE: 38 21:43:28 -4854.397546 0.0045 FIRE: 39 21:43:28 -4854.397548 0.0044 FIRE: 40 21:43:28 -4854.397552 0.0042 FIRE: 41 21:43:28 -4854.397558 0.0039 FIRE: 42 21:43:28 -4854.397565 0.0036 FIRE: 43 21:43:28 -4854.397572 0.0031 FIRE: 44 21:43:28 -4854.397578 0.0026 FIRE: 45 21:43:28 -4854.397584 0.0020 FIRE: 46 21:43:28 -4854.397588 0.0013 FIRE: 47 21:43:28 -4854.397591 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095316 Iterations: 246 Function evaluations: 491 Current VFE: 3.09531586997 Energy of Supercell: -4864.58582432 Unrelaxed Cell Volume: 12415.1167079 Current Relaxed Cell Volume: 12408.6504018 Current Relaxation Volume: 6.46630615336 Current Cell: [[ 2.31512728e+01 0.00000000e+00 0.00000000e+00] [ 1.22862742e-04 2.31512702e+01 0.00000000e+00] [-1.80138986e-05 -6.56271895e-05 2.31512717e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:43:36 -4854.399275 0.0016 FIRE: 1 21:43:36 -4854.399276 0.0015 FIRE: 2 21:43:36 -4854.399277 0.0014 FIRE: 3 21:43:36 -4854.399279 0.0012 FIRE: 4 21:43:36 -4854.399280 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095311 Iterations: 223 Function evaluations: 446 Current VFE: 3.09531144867 Energy of Supercell: -4864.58582432 Unrelaxed Cell Volume: 12415.1167079 Current Relaxed Cell Volume: 12408.6448061 Current Relaxation Volume: 6.47190185073 Current Cell: [[ 2.31512676e+01 0.00000000e+00 0.00000000e+00] [ 2.02661853e-06 2.31512681e+01 0.00000000e+00] [-3.67247900e-05 -6.84940440e-06 2.31512686e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:43:44 -4854.399280 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.095311 Iterations: 173 Function evaluations: 363 Step Time Energy fmax FIRE: 0 21:43:50 -4854.399280 0.0009 FIRE: 1 21:43:50 -4854.399280 0.0008 FIRE: 2 21:43:51 -4854.399280 0.0008 FIRE: 3 21:43:51 -4854.399281 0.0007 FIRE: 4 21:43:51 -4854.399282 0.0006 FIRE: 5 21:43:51 -4854.399282 0.0005 FIRE: 6 21:43:51 -4854.399283 0.0004 FIRE: 7 21:43:51 -4854.399283 0.0003 FIRE: 8 21:43:51 -4854.399284 0.0002 FIRE: 9 21:43:51 -4854.399284 0.0001 FIRE: 10 21:43:51 -4854.399284 0.0001 FIRE: 11 21:43:51 -4854.399284 0.0001 FIRE: 12 21:43:51 -4854.399284 0.0001 FIRE: 13 21:43:51 -4854.399284 0.0001 FIRE: 14 21:43:51 -4854.399284 0.0001 FIRE: 15 21:43:51 -4854.399284 0.0001 FIRE: 16 21:43:51 -4854.399284 0.0001 FIRE: 17 21:43:51 -4854.399284 0.0001 FIRE: 18 21:43:51 -4854.399284 0.0001 FIRE: 19 21:43:51 -4854.399284 0.0000 Optimization terminated successfully. Current function value: 3.095307 Iterations: 228 Function evaluations: 495 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.09530704897 Vacancy Formation Energy (unrelaxed): 3.20095566941 Unrelaxed Cell Volume: 12415.1167079 Relaxed Cell Volume: 12408.6448061 Relaxation Volume: 6.47190185073 Relaxed Cell Vector: [23.151263256045688, 2.3360365846619375e-06, 23.151263864059523, -1.1758339171884093e-06, -1.0318636098556381e-05, 23.15126341503375] Unrelaxed Cell Vector: [23.15529236195, 0.0, 23.15529236195, 0.0, 0.0, 23.15529236195] Relaxed Cell: [[ 2.31512633e+01 0.00000000e+00 0.00000000e+00] [ 2.33603658e-06 2.31512639e+01 0.00000000e+00] [-1.17583392e-06 -1.03186361e-05 2.31512634e+01]] Unrelaxed Cell: [[23.15529236 0. 0. ] [ 0. 23.15529236 0. ] [ 0. 0. 23.15529236]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.200955669447012, 3.200955669449286, 3.200955669411087] Formation Energy By Size: [3.0955053637674155, 3.0952694234774754, 3.095307048966788] Relaxation Volume By Size: [6.499313795628041, 6.478138718842274, 6.4719018507257715] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.20095567 3.20095567] Fitting Results: (array([ 3.20095567e+00, -6.74739472e-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: [3.09550536 3.09526942] Fitting Results: (array([3.09494533, 0.07000426]), 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: [6.4993138 6.47813872] Fitting Results: (array([6.44905207, 6.28271509]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.20095567 3.20095567] Fitting Results: (array([3.20095567e+00, 2.22838418e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.09526942 3.09530705] Fitting Results: (array([ 3.09537104, -0.02194958]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.47813872 6.47190185] Fitting Results: (array([6.46129426, 3.63840224]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.20095567 3.20095567 3.20095567] Fitting Results: (array([3.20095567e+00, 5.98917716e-09]), array([4.38211348e-22]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.09550536 3.09526942 3.09530705] Fitting Results: (array([3.09513618, 0.04331337]), array([7.02937228e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.4993138 6.47813872 6.47190185] Fitting Results: (array([6.45454022, 5.51516629]), array([5.81302796e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.20095567 3.20095567 3.20095567] Fitting Results: (array([ 3.20095567e+00, 1.45419624e-07, -5.94393931e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.09550536 3.09526942 3.09530705] Fitting Results: (array([ 3.09581735, -0.5151235 , 2.38062411]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [6.4993138 6.47813872 6.47190185] Fitting Results: (array([ 6.47412882, -10.54377892, 68.45950619]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.20095567 3.20095567 3.20095567] Fitting Results: (array([ 3.20095567e+00, 7.84551351e-08, -1.39341177e-06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.09550536 3.09526942 3.09530705] Fitting Results: (array([ 3.09569489, -0.24692211, 5.58079329]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [6.4993138 6.47813872 6.47190185] Fitting Results: (array([ 6.47060706, -2.831123 , 160.48663496]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.20095567 3.20095567 3.20095567] Fitting Results: (array([ 3.20095567e+00, 5.63534654e-08, -4.51545042e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.09550536 3.09526942 3.09530705] Fitting Results: (array([ 3.09561514, -0.15840208, 18.08495949]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [6.4993138 6.47813872 6.47190185] Fitting Results: (array([ 6.46831387e+00, -2.85556304e-01, 5.20068410e+02]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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([3.2009556694524095, 3.2009556693461185]) list([3.2009556694047605]) list([3.2009556692346823]) list([3.200955669265261]) list([3.200955669285173])] Formation Energy Fits By Size: [list([3.0949453296726133, 3.0953710419249885]) list([3.095136175441636]) list([3.095817353157319]) list([3.0956948867694782]) list([3.095615142987133])] Relaxation Volume Fits By Size: [list([6.449052074905782, 6.4612942640079405]) list([6.454540218553707]) list([6.474128817098914]) list([6.470607056402003]) list([6.468313867850924])] [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" 3.2009556693461185 "source-unit" "eV" "source-std-uncert-value" 4.399707906078827e-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" [ "bcc" ] } "host-a" { "source-value" 3.30789890885 "source-unit" "angstrom" } "host-b" { "source-value" 3.30789890885 "source-unit" "angstrom" } "host-c" { "source-value" 3.30789890885 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.091232980053795 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.30789890885 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.30789890885 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.30789890885 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Nb" ] } } { "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" 3.0953710419249885 "source-unit" "eV" "source-std-uncert-value" 0.000446332917825061 } "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" [ "bcc" ] } "host-a" { "source-value" 3.30789890885 "source-unit" "angstrom" } "host-b" { "source-value" 3.30789890885 "source-unit" "angstrom" } "host-c" { "source-value" 3.30789890885 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.091232980053795 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.30789890885 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.30789890885 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.30789890885 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Nb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.4612942640079405 "source-unit" "angstrom^3" "source-std-uncert-value" 0.014808625462492873 } "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" [ "bcc" ] } "host-a" { "source-value" 3.30789890885 "source-unit" "angstrom" } "host-b" { "source-value" 3.30789890885 "source-unit" "angstrom" } "host-c" { "source-value" 3.30789890885 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } } ]