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: Fe bcc Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Fe__MO_984358344196_001 [2.86883023381] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.34415117 0. 0. ] [ 0. 14.34415117 0. ] [ 0. 0. 14.34415117]] Unrelaxed Cell Vector: [14.344151169049999, 0.0, 14.344151169049999, 0.0, 0.0, 14.344151169049999] Unrelaxed Cell Energy: -1032.60518664 Energy of Unrelaxed Cell With Vacancy: -1032.60518664 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:03 -1024.344345 1.2423 FIRE: 1 21:55:03 -1024.465542 1.1061 FIRE: 2 21:55:03 -1024.655582 0.8642 FIRE: 3 21:55:03 -1024.851080 0.5686 FIRE: 4 21:55:03 -1025.020836 0.4962 FIRE: 5 21:55:03 -1025.167572 0.4804 FIRE: 6 21:55:03 -1025.293926 0.3344 FIRE: 7 21:55:03 -1025.388174 0.2166 FIRE: 8 21:55:03 -1025.446614 0.2113 FIRE: 9 21:55:03 -1025.469823 0.3462 FIRE: 10 21:55:03 -1025.479231 0.3236 FIRE: 11 21:55:03 -1025.496395 0.2802 FIRE: 12 21:55:03 -1025.518432 0.2203 FIRE: 13 21:55:03 -1025.541884 0.1609 FIRE: 14 21:55:03 -1025.563570 0.1398 FIRE: 15 21:55:03 -1025.581231 0.1110 FIRE: 16 21:55:03 -1025.593861 0.0732 FIRE: 17 21:55:03 -1025.602075 0.0813 FIRE: 18 21:55:03 -1025.605163 0.0881 FIRE: 19 21:55:03 -1025.605455 0.0857 FIRE: 20 21:55:03 -1025.606019 0.0812 FIRE: 21 21:55:03 -1025.606815 0.0745 FIRE: 22 21:55:03 -1025.607789 0.0660 FIRE: 23 21:55:03 -1025.608880 0.0608 FIRE: 24 21:55:03 -1025.610021 0.0561 FIRE: 25 21:55:03 -1025.611153 0.0510 FIRE: 26 21:55:03 -1025.612336 0.0456 FIRE: 27 21:55:03 -1025.613509 0.0444 FIRE: 28 21:55:04 -1025.614619 0.0415 FIRE: 29 21:55:04 -1025.615642 0.0360 FIRE: 30 21:55:04 -1025.616598 0.0276 FIRE: 31 21:55:04 -1025.617528 0.0287 FIRE: 32 21:55:04 -1025.618455 0.0234 FIRE: 33 21:55:04 -1025.619351 0.0180 FIRE: 34 21:55:04 -1025.620153 0.0231 FIRE: 35 21:55:04 -1025.620810 0.0261 FIRE: 36 21:55:04 -1025.621262 0.0210 FIRE: 37 21:55:04 -1025.621347 0.0129 FIRE: 38 21:55:04 -1025.621382 0.0122 FIRE: 39 21:55:04 -1025.621443 0.0109 FIRE: 40 21:55:04 -1025.621520 0.0090 FIRE: 41 21:55:04 -1025.621599 0.0066 FIRE: 42 21:55:04 -1025.621666 0.0064 FIRE: 43 21:55:04 -1025.621715 0.0065 FIRE: 44 21:55:04 -1025.621744 0.0064 FIRE: 45 21:55:04 -1025.621762 0.0059 FIRE: 46 21:55:04 -1025.621777 0.0053 FIRE: 47 21:55:04 -1025.621796 0.0059 FIRE: 48 21:55:04 -1025.621821 0.0051 FIRE: 49 21:55:04 -1025.621841 0.0044 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.848605 Iterations: 300 Function evaluations: 558 Current VFE: 2.84860506517 Energy of Supercell: -1032.60518664 Unrelaxed Cell Volume: 2951.37612982 Current Relaxed Cell Volume: 2946.48407954 Current Relaxation Volume: 4.89205027512 Current Cell: [[1.43362221e+01 0.00000000e+00 0.00000000e+00] [4.50135060e-05 1.43362211e+01 0.00000000e+00] [3.96127597e-05 5.21045527e-05 1.43362210e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:28 -1025.626161 0.0046 FIRE: 1 21:55:28 -1025.626169 0.0041 FIRE: 2 21:55:28 -1025.626183 0.0033 FIRE: 3 21:55:28 -1025.626196 0.0026 FIRE: 4 21:55:28 -1025.626205 0.0017 FIRE: 5 21:55:28 -1025.626209 0.0011 FIRE: 6 21:55:28 -1025.626208 0.0015 FIRE: 7 21:55:28 -1025.626208 0.0015 FIRE: 8 21:55:28 -1025.626208 0.0014 FIRE: 9 21:55:28 -1025.626209 0.0012 FIRE: 10 21:55:28 -1025.626209 0.0011 FIRE: 11 21:55:28 -1025.626210 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.848556 Iterations: 260 Function evaluations: 499 Current VFE: 2.84855601268 Energy of Supercell: -1032.60518664 Unrelaxed Cell Volume: 2951.37612982 Current Relaxed Cell Volume: 2946.48161377 Current Relaxation Volume: 4.89451604313 Current Cell: [[1.43362175e+01 0.00000000e+00 0.00000000e+00] [3.76661208e-07 1.43362175e+01 0.00000000e+00] [1.14083334e-06 2.36881956e-07 1.43362172e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:49 -1025.626210 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.848556 Iterations: 122 Function evaluations: 298 Step Time Energy fmax FIRE: 0 21:56:02 -1025.626210 0.0009 FIRE: 1 21:56:02 -1025.626210 0.0008 FIRE: 2 21:56:02 -1025.626211 0.0006 FIRE: 3 21:56:02 -1025.626211 0.0005 FIRE: 4 21:56:02 -1025.626211 0.0004 FIRE: 5 21:56:02 -1025.626212 0.0002 FIRE: 6 21:56:02 -1025.626212 0.0003 FIRE: 7 21:56:02 -1025.626212 0.0003 FIRE: 8 21:56:02 -1025.626212 0.0003 FIRE: 9 21:56:02 -1025.626212 0.0003 FIRE: 10 21:56:02 -1025.626212 0.0003 FIRE: 11 21:56:02 -1025.626212 0.0002 FIRE: 12 21:56:02 -1025.626212 0.0002 FIRE: 13 21:56:02 -1025.626212 0.0002 FIRE: 14 21:56:02 -1025.626212 0.0001 FIRE: 15 21:56:02 -1025.626212 0.0001 FIRE: 16 21:56:03 -1025.626212 0.0001 FIRE: 17 21:56:03 -1025.626212 0.0001 FIRE: 18 21:56:03 -1025.626212 0.0001 FIRE: 19 21:56:03 -1025.626212 0.0001 Optimization terminated successfully. Current function value: 2.848554 Iterations: 171 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.84855411728 Vacancy Formation Energy (unrelaxed): 4.13042074656 Unrelaxed Cell Volume: 2951.37612982 Relaxed Cell Volume: 2946.48161377 Relaxation Volume: 4.89451604313 Relaxed Cell Vector: [14.3362198823414, 3.824452635423081e-07, 14.336217672618165, 1.1029866823348057e-06, 2.4360415799100925e-07, 14.33621991264761] Unrelaxed Cell Vector: [14.344151169049999, 0.0, 14.344151169049999, 0.0, 0.0, 14.344151169049999] Relaxed Cell: [[1.43362199e+01 0.00000000e+00 0.00000000e+00] [3.82445264e-07 1.43362177e+01 0.00000000e+00] [1.10298668e-06 2.43604158e-07 1.43362199e+01]] Unrelaxed Cell: [[14.34415117 0. 0. ] [ 0. 14.34415117 0. ] [ 0. 0. 14.34415117]] Supercell Size: 6 Unrelaxed Cell: [[17.2129814 0. 0. ] [ 0. 17.2129814 0. ] [ 0. 0. 17.2129814]] Unrelaxed Cell Vector: [17.21298140286, 0.0, 17.21298140286, 0.0, 0.0, 17.21298140286] Unrelaxed Cell Energy: -1784.34176251 Energy of Unrelaxed Cell With Vacancy: -1784.34176251 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:21 -1776.080921 1.2423 FIRE: 1 21:56:21 -1776.202119 1.1061 FIRE: 2 21:56:21 -1776.392163 0.8642 FIRE: 3 21:56:21 -1776.587682 0.5686 FIRE: 4 21:56:21 -1776.757499 0.4961 FIRE: 5 21:56:21 -1776.904344 0.4803 FIRE: 6 21:56:21 -1777.030824 0.3346 FIRE: 7 21:56:21 -1777.125171 0.2165 FIRE: 8 21:56:21 -1777.183729 0.2110 FIRE: 9 21:56:21 -1777.207005 0.3455 FIRE: 10 21:56:21 -1777.216354 0.3229 FIRE: 11 21:56:21 -1777.233415 0.2798 FIRE: 12 21:56:21 -1777.255351 0.2200 FIRE: 13 21:56:21 -1777.278823 0.1609 FIRE: 14 21:56:21 -1777.300809 0.1399 FIRE: 15 21:56:21 -1777.319299 0.1114 FIRE: 16 21:56:21 -1777.333575 0.0744 FIRE: 17 21:56:21 -1777.344817 0.0823 FIRE: 18 21:56:22 -1777.352691 0.0926 FIRE: 19 21:56:22 -1777.357205 0.0993 FIRE: 20 21:56:22 -1777.359173 0.1541 FIRE: 21 21:56:22 -1777.359903 0.1513 FIRE: 22 21:56:22 -1777.361306 0.1456 FIRE: 23 21:56:22 -1777.363272 0.1372 FIRE: 24 21:56:22 -1777.365655 0.1264 FIRE: 25 21:56:22 -1777.368285 0.1135 FIRE: 26 21:56:22 -1777.370988 0.0988 FIRE: 27 21:56:22 -1777.373604 0.0828 FIRE: 28 21:56:22 -1777.376238 0.0643 FIRE: 29 21:56:22 -1777.378693 0.0437 FIRE: 30 21:56:22 -1777.380770 0.0379 FIRE: 31 21:56:22 -1777.382342 0.0339 FIRE: 32 21:56:22 -1777.383445 0.0350 FIRE: 33 21:56:22 -1777.384322 0.0334 FIRE: 34 21:56:22 -1777.385339 0.0390 FIRE: 35 21:56:22 -1777.386768 0.0405 FIRE: 36 21:56:22 -1777.388520 0.0349 FIRE: 37 21:56:22 -1777.390039 0.0225 FIRE: 38 21:56:22 -1777.390662 0.0187 FIRE: 39 21:56:22 -1777.390746 0.0179 FIRE: 40 21:56:22 -1777.390898 0.0162 FIRE: 41 21:56:22 -1777.391089 0.0138 FIRE: 42 21:56:22 -1777.391285 0.0108 FIRE: 43 21:56:22 -1777.391458 0.0083 FIRE: 44 21:56:22 -1777.391586 0.0094 FIRE: 45 21:56:23 -1777.391666 0.0102 FIRE: 46 21:56:23 -1777.391702 0.0086 FIRE: 47 21:56:23 -1777.391695 0.0068 FIRE: 48 21:56:23 -1777.391698 0.0066 FIRE: 49 21:56:23 -1777.391704 0.0064 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.817045 Iterations: 370 Function evaluations: 682 Current VFE: 2.8170450291 Energy of Supercell: -1784.34176251 Unrelaxed Cell Volume: 5099.97795232 Current Relaxed Cell Volume: 5095.00888513 Current Relaxation Volume: 4.96906719613 Current Cell: [[1.72073983e+01 0.00000000e+00 0.00000000e+00] [5.55700062e-05 1.72073848e+01 0.00000000e+00] [6.90665314e-06 2.74308350e-05 1.72073845e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:14 -1777.394297 0.0054 FIRE: 1 21:57:14 -1777.394313 0.0047 FIRE: 2 21:57:14 -1777.394336 0.0036 FIRE: 3 21:57:14 -1777.394355 0.0020 FIRE: 4 21:57:14 -1777.394362 0.0011 FIRE: 5 21:57:14 -1777.394362 0.0010 FIRE: 6 21:57:14 -1777.394363 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.816979 Iterations: 227 Function evaluations: 447 Current VFE: 2.81697884739 Energy of Supercell: -1784.34176251 Unrelaxed Cell Volume: 5099.97795232 Current Relaxed Cell Volume: 5095.01054376 Current Relaxation Volume: 4.96740856271 Current Cell: [[1.72073915e+01 0.00000000e+00 0.00000000e+00] [8.14109846e-07 1.72073908e+01 0.00000000e+00] [1.15385311e-05 1.25226173e-06 1.72073909e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:49 -1777.394363 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.816979 Iterations: 142 Function evaluations: 331 Step Time Energy fmax FIRE: 0 21:58:14 -1777.394363 0.0010 FIRE: 1 21:58:14 -1777.394364 0.0009 FIRE: 2 21:58:14 -1777.394365 0.0009 FIRE: 3 21:58:14 -1777.394366 0.0008 FIRE: 4 21:58:14 -1777.394368 0.0008 FIRE: 5 21:58:14 -1777.394369 0.0009 FIRE: 6 21:58:14 -1777.394371 0.0008 FIRE: 7 21:58:14 -1777.394372 0.0006 FIRE: 8 21:58:14 -1777.394374 0.0006 FIRE: 9 21:58:14 -1777.394375 0.0004 FIRE: 10 21:58:14 -1777.394376 0.0002 FIRE: 11 21:58:14 -1777.394375 0.0004 FIRE: 12 21:58:14 -1777.394375 0.0003 FIRE: 13 21:58:14 -1777.394375 0.0003 FIRE: 14 21:58:14 -1777.394376 0.0002 FIRE: 15 21:58:14 -1777.394376 0.0002 FIRE: 16 21:58:14 -1777.394376 0.0002 FIRE: 17 21:58:14 -1777.394376 0.0002 FIRE: 18 21:58:14 -1777.394376 0.0001 FIRE: 19 21:58:14 -1777.394376 0.0001 Optimization terminated successfully. Current function value: 2.816966 Iterations: 229 Function evaluations: 489 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.81696611809 Vacancy Formation Energy (unrelaxed): 4.13042074656 Unrelaxed Cell Volume: 5099.97795232 Relaxed Cell Volume: 5095.01054376 Relaxation Volume: 4.96740856271 Relaxed Cell Vector: [17.207391818664135, 9.789416583891868e-07, 17.207395559355305, 3.8449336652958835e-07, 1.0399207997063219e-06, 17.207390153123146] Unrelaxed Cell Vector: [17.21298140286, 0.0, 17.21298140286, 0.0, 0.0, 17.21298140286] Relaxed Cell: [[1.72073918e+01 0.00000000e+00 0.00000000e+00] [9.78941658e-07 1.72073956e+01 0.00000000e+00] [3.84493367e-07 1.03992080e-06 1.72073902e+01]] Unrelaxed Cell: [[17.2129814 0. 0. ] [ 0. 17.2129814 0. ] [ 0. 0. 17.2129814]] Supercell Size: 7 Unrelaxed Cell: [[20.08181164 0. 0. ] [ 0. 20.08181164 0. ] [ 0. 0. 20.08181164]] Unrelaxed Cell Vector: [20.081811636669997, 0.0, 20.081811636669997, 0.0, 0.0, 20.081811636669997] Unrelaxed Cell Energy: -2833.46863214 Energy of Unrelaxed Cell With Vacancy: -2833.46863214 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:48 -2825.207791 1.2423 FIRE: 1 21:58:49 -2825.328988 1.1061 FIRE: 2 21:58:49 -2825.519032 0.8642 FIRE: 3 21:58:49 -2825.714549 0.5686 FIRE: 4 21:58:49 -2825.884363 0.4961 FIRE: 5 21:58:49 -2826.031206 0.4803 FIRE: 6 21:58:49 -2826.157697 0.3345 FIRE: 7 21:58:49 -2826.252079 0.2166 FIRE: 8 21:58:49 -2826.310689 0.2110 FIRE: 9 21:58:49 -2826.334002 0.3456 FIRE: 10 21:58:49 -2826.343353 0.3230 FIRE: 11 21:58:49 -2826.360418 0.2798 FIRE: 12 21:58:49 -2826.382358 0.2200 FIRE: 13 21:58:49 -2826.405831 0.1609 FIRE: 14 21:58:49 -2826.427805 0.1399 FIRE: 15 21:58:49 -2826.446259 0.1113 FIRE: 16 21:58:49 -2826.460471 0.0742 FIRE: 17 21:58:49 -2826.471652 0.0823 FIRE: 18 21:58:49 -2826.479621 0.0928 FIRE: 19 21:58:49 -2826.484740 0.0993 FIRE: 20 21:58:49 -2826.488340 0.1543 FIRE: 21 21:58:49 -2826.492969 0.1862 FIRE: 22 21:58:50 -2826.501032 0.1823 FIRE: 23 21:58:50 -2826.512025 0.1353 FIRE: 24 21:58:50 -2826.521561 0.0517 FIRE: 25 21:58:50 -2826.525409 0.0550 FIRE: 26 21:58:50 -2826.526351 0.0506 FIRE: 27 21:58:50 -2826.527974 0.0423 FIRE: 28 21:58:50 -2826.529858 0.0311 FIRE: 29 21:58:50 -2826.531593 0.0183 FIRE: 30 21:58:50 -2826.532928 0.0224 FIRE: 31 21:58:50 -2826.533830 0.0331 FIRE: 32 21:58:50 -2826.534398 0.0378 FIRE: 33 21:58:50 -2826.534736 0.0353 FIRE: 34 21:58:50 -2826.534791 0.0250 FIRE: 35 21:58:50 -2826.534831 0.0244 FIRE: 36 21:58:50 -2826.534908 0.0231 FIRE: 37 21:58:50 -2826.535014 0.0212 FIRE: 38 21:58:50 -2826.535140 0.0187 FIRE: 39 21:58:50 -2826.535275 0.0158 FIRE: 40 21:58:50 -2826.535406 0.0125 FIRE: 41 21:58:50 -2826.535523 0.0089 FIRE: 42 21:58:50 -2826.535625 0.0063 FIRE: 43 21:58:50 -2826.535695 0.0041 FIRE: 44 21:58:51 -2826.535717 0.0042 FIRE: 45 21:58:51 -2826.535718 0.0042 FIRE: 46 21:58:51 -2826.535719 0.0040 FIRE: 47 21:58:51 -2826.535721 0.0039 FIRE: 48 21:58:51 -2826.535724 0.0037 FIRE: 49 21:58:51 -2826.535727 0.0034 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.800832 Iterations: 392 Function evaluations: 701 Current VFE: 2.80083246513 Energy of Supercell: -2833.46863214 Unrelaxed Cell Volume: 8098.57610021 Current Relaxed Cell Volume: 8093.57641273 Current Relaxation Volume: 4.99968748794 Current Cell: [[2.00776800e+01 0.00000000e+00 0.00000000e+00] [4.33194811e-07 2.00776757e+01 0.00000000e+00] [8.42769553e-07 4.28866897e-07 2.00776791e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:17 -2826.537379 0.0024 FIRE: 1 22:00:18 -2826.537384 0.0021 FIRE: 2 22:00:18 -2826.537393 0.0019 FIRE: 3 22:00:18 -2826.537404 0.0018 FIRE: 4 22:00:18 -2826.537415 0.0016 FIRE: 5 22:00:18 -2826.537425 0.0013 FIRE: 6 22:00:18 -2826.537435 0.0014 FIRE: 7 22:00:18 -2826.537444 0.0013 FIRE: 8 22:00:18 -2826.537454 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.800758 Iterations: 132 Function evaluations: 314 Current VFE: 2.80075787378 Energy of Supercell: -2833.46863214 Unrelaxed Cell Volume: 8098.57610021 Current Relaxed Cell Volume: 8093.57728693 Current Relaxation Volume: 4.9988132866 Current Cell: [[2.00776794e+01 0.00000000e+00 0.00000000e+00] [4.36590433e-07 2.00776776e+01 0.00000000e+00] [8.68230412e-07 4.41924185e-07 2.00776799e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:53 -2826.537454 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.800758 Iterations: 140 Function evaluations: 314 Step Time Energy fmax FIRE: 0 22:01:30 -2826.537454 0.0008 FIRE: 1 22:01:30 -2826.537454 0.0008 FIRE: 2 22:01:30 -2826.537456 0.0006 FIRE: 3 22:01:30 -2826.537457 0.0005 FIRE: 4 22:01:30 -2826.537459 0.0005 FIRE: 5 22:01:30 -2826.537460 0.0005 FIRE: 6 22:01:30 -2826.537462 0.0005 FIRE: 7 22:01:30 -2826.537463 0.0005 FIRE: 8 22:01:30 -2826.537465 0.0004 FIRE: 9 22:01:30 -2826.537466 0.0003 FIRE: 10 22:01:30 -2826.537467 0.0002 FIRE: 11 22:01:30 -2826.537468 0.0004 FIRE: 12 22:01:31 -2826.537468 0.0004 FIRE: 13 22:01:31 -2826.537468 0.0003 FIRE: 14 22:01:31 -2826.537468 0.0003 FIRE: 15 22:01:31 -2826.537468 0.0002 FIRE: 16 22:01:31 -2826.537468 0.0001 FIRE: 17 22:01:31 -2826.537468 0.0001 FIRE: 18 22:01:31 -2826.537468 0.0001 FIRE: 19 22:01:31 -2826.537468 0.0001 Optimization terminated successfully. Current function value: 2.800743 Iterations: 194 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.80074335867 Vacancy Formation Energy (unrelaxed): 4.13042074659 Unrelaxed Cell Volume: 8098.57610021 Relaxed Cell Volume: 8093.57728693 Relaxation Volume: 4.9988132866 Relaxed Cell Vector: [20.077675818667792, 4.4610380234178677e-07, 20.077677490160198, 8.895799958683961e-07, 4.392374516883006e-07, 20.07767722959277] Unrelaxed Cell Vector: [20.081811636669997, 0.0, 20.081811636669997, 0.0, 0.0, 20.081811636669997] Relaxed Cell: [[2.00776758e+01 0.00000000e+00 0.00000000e+00] [4.46103802e-07 2.00776775e+01 0.00000000e+00] [8.89579996e-07 4.39237452e-07 2.00776772e+01]] Unrelaxed Cell: [[20.08181164 0. 0. ] [ 0. 20.08181164 0. ] [ 0. 0. 20.08181164]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.130420746559594, 4.130420746559139, 4.1304207465886975] Formation Energy By Size: [2.848554117278127, 2.8169661180859293, 2.8007433586735715] Relaxation Volume By Size: [4.894516043127624, 4.967408562706623, 4.998813286603763] [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: [4.13042075 4.13042075] Fitting Results: (array([4.13042075e+00, 1.34910630e-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: [2.84855412 2.81696612] Fitting Results: (array([2.77357601, 9.3722635 ]), 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: [4.89451604 4.96740856] Fitting Results: (array([ 5.06753565, -21.62745086]), 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: [4.13042075 4.13042075] Fitting Results: (array([ 4.13042075e+00, -1.72432135e-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: [2.81696612 2.80074336] Fitting Results: (array([2.77315189, 9.46387244]), 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: [4.96740856 4.99881329] Fitting Results: (array([ 5.05222605, -18.32057625]), 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: [4.13042075 4.13042075 4.13042075] Fitting Results: (array([ 4.13042075e+00, -4.90926844e-09]), array([2.51080848e-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: [2.84855412 2.81696612 2.80074336] Fitting Results: (array([2.77338588, 9.39885427]), array([6.97673859e-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: [4.89451604 4.96740856 4.99881329] Fitting Results: (array([ 5.06067239, -20.66758424]), array([9.09101131e-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: [4.13042075 4.13042075 4.13042075] Fitting Results: (array([ 4.13042075e+00, -1.10450608e-07, 4.49924197e-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: [2.84855412 2.81696612 2.80074336] Fitting Results: (array([ 2.77270726, 9.95519651, -2.37169469]), 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: [4.89451604 4.96740856 4.99881329] Fitting Results: (array([ 5.03617565, -0.58489309, -85.61279096]), 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: [4.13042075 4.13042075 4.13042075] Fitting Results: (array([ 4.13042075e+00, -5.97620962e-08, 1.05473767e-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: [2.84855412 2.81696612 2.80074336] Fitting Results: (array([ 2.77282926, 9.68800111, -5.55986044]), 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: [4.89451604 4.96740856 4.99881329] Fitting Results: (array([ 5.04057983, -10.23004007, -200.69833242]), 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: [4.13042075 4.13042075 4.13042075] Fitting Results: (array([ 4.13042075e+00, -4.30323224e-08, 3.41795281e-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: [2.84855412 2.81696612 2.80074336] Fitting Results: (array([ 2.77290871, 9.59981311, -18.01712508]), 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: [4.89451604 4.96740856 4.99881329] Fitting Results: (array([ 5.0434476 , -13.41342659, -650.37728883]), 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([4.130420746558515, 4.130420746638969]) list([4.1304207465945835]) list([4.1304207467233205]) list([4.130420746700175]) list([4.130420746685106])] Formation Energy Fits By Size: [list([2.773576009305439, 2.7731518938462556]) list([2.7733858793749273]) list([2.772707256671303]) list([2.7728292637031045]) list([2.7729087083765394])] Relaxation Volume Fits By Size: [list([5.067535650040415, 5.052226045357954]) list([5.060672391436161]) list([5.036175653352148]) list([5.040579830056657]) list([5.0434476023060855])] [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" 4.130420746638969 "source-unit" "eV" "source-std-uncert-value" 1.4515103885305037e-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" [ "bcc" ] } "host-a" { "source-value" 2.86883023381 "source-unit" "angstrom" } "host-b" { "source-value" 2.86883023381 "source-unit" "angstrom" } "host-c" { "source-value" 2.86883023381 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.130420746562634 "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" 2.86883023381 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86883023381 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86883023381 "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" [ "Fe" ] } } { "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" 2.7731518938462556 "source-unit" "eV" "source-std-uncert-value" 0.0004448740333967608 } "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" 2.86883023381 "source-unit" "angstrom" } "host-b" { "source-value" 2.86883023381 "source-unit" "angstrom" } "host-c" { "source-value" 2.86883023381 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.130420746562634 "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" 2.86883023381 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86883023381 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86883023381 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.052226045357954 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01625664108743171 } "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" 2.86883023381 "source-unit" "angstrom" } "host-b" { "source-value" 2.86883023381 "source-unit" "angstrom" } "host-c" { "source-value" 2.86883023381 "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" [ "Fe" ] } } ]