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: Fr bcc LennardJones612_UniversalShifted__MO_959249795837_002 [5.72356538475] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[28.61782692 0. 0. ] [ 0. 28.61782692 0. ] [ 0. 0. 28.61782692]] Unrelaxed Cell Vector: [28.61782692375, 0.0, 28.61782692375, 0.0, 0.0, 28.61782692375] Unrelaxed Cell Energy: -746.199915288 Energy of Unrelaxed Cell With Vacancy: -746.199915288 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:13:35 -740.230316 0.4030 FIRE: 1 03:13:35 -740.245523 0.3904 FIRE: 2 03:13:35 -740.274157 0.3667 FIRE: 3 03:13:35 -740.313187 0.3341 FIRE: 4 03:13:35 -740.359192 0.2959 FIRE: 5 03:13:35 -740.409212 0.2557 FIRE: 6 03:13:35 -740.461260 0.2166 FIRE: 7 03:13:35 -740.514342 0.1813 FIRE: 8 03:13:35 -740.573756 0.1484 FIRE: 9 03:13:35 -740.639702 0.1324 FIRE: 10 03:13:35 -740.711889 0.1147 FIRE: 11 03:13:35 -740.789408 0.0912 FIRE: 12 03:13:35 -740.870915 0.0768 FIRE: 13 03:13:35 -740.954462 0.0666 FIRE: 14 03:13:35 -741.028224 0.0533 FIRE: 15 03:13:35 -741.090201 0.0548 FIRE: 16 03:13:35 -741.138298 0.0562 FIRE: 17 03:13:35 -741.170888 0.0496 FIRE: 18 03:13:35 -741.187687 0.0378 FIRE: 19 03:13:35 -741.187262 0.0291 FIRE: 20 03:13:35 -741.188560 0.0271 FIRE: 21 03:13:35 -741.190893 0.0234 FIRE: 22 03:13:35 -741.193835 0.0186 FIRE: 23 03:13:35 -741.196943 0.0173 FIRE: 24 03:13:35 -741.199876 0.0164 FIRE: 25 03:13:35 -741.202423 0.0147 FIRE: 26 03:13:35 -741.204486 0.0159 FIRE: 27 03:13:35 -741.206119 0.0179 FIRE: 28 03:13:35 -741.207108 0.0160 FIRE: 29 03:13:35 -741.207274 0.0090 FIRE: 30 03:13:35 -741.207315 0.0087 FIRE: 31 03:13:35 -741.207391 0.0081 FIRE: 32 03:13:35 -741.207496 0.0073 FIRE: 33 03:13:35 -741.207619 0.0064 FIRE: 34 03:13:35 -741.207749 0.0054 FIRE: 35 03:13:35 -741.207877 0.0044 FIRE: 36 03:13:35 -741.207995 0.0047 FIRE: 37 03:13:35 -741.208109 0.0049 FIRE: 38 03:13:35 -741.208210 0.0046 FIRE: 39 03:13:35 -741.208288 0.0037 FIRE: 40 03:13:35 -741.208336 0.0022 FIRE: 41 03:13:35 -741.208350 0.0017 FIRE: 42 03:13:35 -741.208352 0.0017 FIRE: 43 03:13:35 -741.208356 0.0016 FIRE: 44 03:13:36 -741.208363 0.0015 FIRE: 45 03:13:36 -741.208370 0.0015 FIRE: 46 03:13:36 -741.208379 0.0015 FIRE: 47 03:13:36 -741.208387 0.0014 FIRE: 48 03:13:36 -741.208396 0.0013 FIRE: 49 03:13:36 -741.208404 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -24.720438 Iterations: 673 Function evaluations: 1138 Current VFE: -24.7204376277 Energy of Supercell: -746.199915288 Unrelaxed Cell Volume: 23437.4284045 Current Relaxed Cell Volume: 22954.3995085 Current Relaxation Volume: 483.028895976 Current Cell: [[ 3.53915304e+01 0.00000000e+00 0.00000000e+00] [-8.66617181e-04 2.54673231e+01 0.00000000e+00] [-7.16986169e-04 -2.23100177e-03 2.54673229e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:13:57 -767.935553 2.5634 FIRE: 1 03:13:57 -768.622485 2.1743 FIRE: 2 03:13:57 -769.701043 1.5740 FIRE: 3 03:13:57 -770.733369 1.0256 FIRE: 4 03:13:57 -771.511294 0.8022 FIRE: 5 03:13:57 -772.103448 0.7002 FIRE: 6 03:13:57 -772.556569 0.5827 FIRE: 7 03:13:57 -772.900411 0.4484 FIRE: 8 03:13:57 -773.154824 0.3732 FIRE: 9 03:13:57 -773.331103 0.3503 FIRE: 10 03:13:57 -773.435257 0.3009 FIRE: 11 03:13:57 -773.470856 0.3830 FIRE: 12 03:13:57 -773.484347 0.3694 FIRE: 13 03:13:57 -773.509705 0.3430 FIRE: 14 03:13:57 -773.543941 0.3054 FIRE: 15 03:13:57 -773.583164 0.2587 FIRE: 16 03:13:57 -773.623187 0.2056 FIRE: 17 03:13:57 -773.660166 0.1705 FIRE: 18 03:13:57 -773.691186 0.1401 FIRE: 19 03:13:57 -773.716682 0.1218 FIRE: 20 03:13:57 -773.734172 0.1137 FIRE: 21 03:13:57 -773.743319 0.1110 FIRE: 22 03:13:57 -773.746255 0.1185 FIRE: 23 03:13:57 -773.747254 0.1169 FIRE: 24 03:13:57 -773.749190 0.1136 FIRE: 25 03:13:57 -773.751941 0.1088 FIRE: 26 03:13:57 -773.755338 0.1025 FIRE: 27 03:13:57 -773.759176 0.0949 FIRE: 28 03:13:57 -773.763229 0.0862 FIRE: 29 03:13:57 -773.767272 0.0765 FIRE: 30 03:13:57 -773.771479 0.0649 FIRE: 31 03:13:57 -773.775537 0.0514 FIRE: 32 03:13:57 -773.779072 0.0408 FIRE: 33 03:13:57 -773.781763 0.0472 FIRE: 34 03:13:57 -773.783536 0.0505 FIRE: 35 03:13:57 -773.784687 0.0497 FIRE: 36 03:13:57 -773.785761 0.0441 FIRE: 37 03:13:57 -773.787292 0.0407 FIRE: 38 03:13:57 -773.789495 0.0381 FIRE: 39 03:13:57 -773.792011 0.0298 FIRE: 40 03:13:57 -773.793859 0.0175 FIRE: 41 03:13:57 -773.793899 0.0264 FIRE: 42 03:13:57 -773.793997 0.0255 FIRE: 43 03:13:57 -773.794180 0.0235 FIRE: 44 03:13:57 -773.794417 0.0208 FIRE: 45 03:13:57 -773.794677 0.0174 FIRE: 46 03:13:57 -773.794923 0.0134 FIRE: 47 03:13:57 -773.795132 0.0093 FIRE: 48 03:13:57 -773.795292 0.0088 FIRE: 49 03:13:57 -773.795421 0.0100 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -30.993621 Iterations: 361 Function evaluations: 667 Current VFE: -30.9936211836 Energy of Supercell: -746.199915288 Unrelaxed Cell Volume: 23437.4284045 Current Relaxed Cell Volume: 22855.1327279 Current Relaxation Volume: 582.29567659 Current Cell: [[ 3.57511664e+01 0.00000000e+00 0.00000000e+00] [-1.16272859e-03 2.52840576e+01 0.00000000e+00] [-8.52887615e-04 -1.09804586e-03 2.52840570e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:14:12 -774.208737 0.0633 FIRE: 1 03:14:12 -774.208950 0.0602 FIRE: 2 03:14:12 -774.209331 0.0543 FIRE: 3 03:14:12 -774.209806 0.0458 FIRE: 4 03:14:12 -774.210289 0.0357 FIRE: 5 03:14:12 -774.210710 0.0245 FIRE: 6 03:14:12 -774.211032 0.0135 FIRE: 7 03:14:12 -774.211254 0.0138 FIRE: 8 03:14:12 -774.211410 0.0137 FIRE: 9 03:14:12 -774.211503 0.0116 FIRE: 10 03:14:12 -774.211538 0.0170 FIRE: 11 03:14:12 -774.211550 0.0167 FIRE: 12 03:14:12 -774.211573 0.0161 FIRE: 13 03:14:12 -774.211606 0.0151 FIRE: 14 03:14:12 -774.211645 0.0139 FIRE: 15 03:14:12 -774.211688 0.0125 FIRE: 16 03:14:12 -774.211732 0.0108 FIRE: 17 03:14:12 -774.211773 0.0091 FIRE: 18 03:14:12 -774.211814 0.0070 FIRE: 19 03:14:12 -774.211849 0.0047 FIRE: 20 03:14:12 -774.211876 0.0028 FIRE: 21 03:14:12 -774.211893 0.0043 FIRE: 22 03:14:12 -774.211902 0.0062 FIRE: 23 03:14:12 -774.211907 0.0072 FIRE: 24 03:14:12 -774.211908 0.0071 FIRE: 25 03:14:12 -774.211911 0.0069 FIRE: 26 03:14:12 -774.211915 0.0066 FIRE: 27 03:14:12 -774.211920 0.0062 FIRE: 28 03:14:12 -774.211926 0.0057 FIRE: 29 03:14:12 -774.211932 0.0051 FIRE: 30 03:14:12 -774.211938 0.0044 FIRE: 31 03:14:12 -774.211945 0.0036 FIRE: 32 03:14:12 -774.211951 0.0027 FIRE: 33 03:14:12 -774.211956 0.0017 FIRE: 34 03:14:12 -774.211961 0.0012 FIRE: 35 03:14:12 -774.211964 0.0016 FIRE: 36 03:14:12 -774.211966 0.0022 FIRE: 37 03:14:12 -774.211967 0.0025 FIRE: 38 03:14:12 -774.211970 0.0026 FIRE: 39 03:14:12 -774.211973 0.0024 FIRE: 40 03:14:12 -774.211977 0.0017 FIRE: 41 03:14:12 -774.211979 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: -30.996904 Iterations: 675 Function evaluations: 1148 Current VFE: -30.9969038114 Energy of Supercell: -746.199915288 Unrelaxed Cell Volume: 23437.4284045 Current Relaxed Cell Volume: 22854.931129 Current Relaxation Volume: 582.497275456 Current Cell: [[ 3.57547386e+01 0.00000000e+00 0.00000000e+00] [-4.82379890e-06 2.52826825e+01 0.00000000e+00] [-3.44675940e-06 -1.19410258e-05 2.52826830e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:14:34 -774.212019 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -30.996904 Iterations: 115 Function evaluations: 280 Step Time Energy fmax FIRE: 0 03:14:40 -774.212019 0.0009 FIRE: 1 03:14:40 -774.212020 0.0008 FIRE: 2 03:14:40 -774.212020 0.0007 FIRE: 3 03:14:40 -774.212020 0.0006 FIRE: 4 03:14:40 -774.212021 0.0005 FIRE: 5 03:14:40 -774.212021 0.0004 FIRE: 6 03:14:40 -774.212021 0.0003 FIRE: 7 03:14:40 -774.212022 0.0003 FIRE: 8 03:14:41 -774.212022 0.0002 FIRE: 9 03:14:41 -774.212022 0.0002 FIRE: 10 03:14:41 -774.212022 0.0002 FIRE: 11 03:14:41 -774.212022 0.0002 FIRE: 12 03:14:41 -774.212022 0.0002 FIRE: 13 03:14:41 -774.212022 0.0001 FIRE: 14 03:14:41 -774.212022 0.0001 FIRE: 15 03:14:41 -774.212022 0.0001 FIRE: 16 03:14:41 -774.212022 0.0001 FIRE: 17 03:14:41 -774.212022 0.0000 FIRE: 18 03:14:41 -774.212022 0.0001 FIRE: 19 03:14:41 -774.212022 0.0001 Optimization terminated successfully. Current function value: -30.996906 Iterations: 177 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -30.9969060557 Vacancy Formation Energy (unrelaxed): 2.98479966116 Unrelaxed Cell Volume: 23437.4284045 Relaxed Cell Volume: 22854.931129 Relaxation Volume: 582.497275456 Relaxed Cell Vector: [35.75470417127285, -4.954480430474022e-06, 25.282695066432346, -3.4604963340253968e-06, -1.1883709967875578e-05, 25.28269505788425] Unrelaxed Cell Vector: [28.61782692375, 0.0, 28.61782692375, 0.0, 0.0, 28.61782692375] Relaxed Cell: [[ 3.57547042e+01 0.00000000e+00 0.00000000e+00] [-4.95448043e-06 2.52826951e+01 0.00000000e+00] [-3.46049633e-06 -1.18837100e-05 2.52826951e+01]] Unrelaxed Cell: [[28.61782692 0. 0. ] [ 0. 28.61782692 0. ] [ 0. 0. 28.61782692]] Supercell Size: 6 Unrelaxed Cell: [[34.34139231 0. 0. ] [ 0. 34.34139231 0. ] [ 0. 0. 34.34139231]] Unrelaxed Cell Vector: [34.3413923085, 0.0, 34.3413923085, 0.0, 0.0, 34.3413923085] Unrelaxed Cell Energy: -1289.43345362 Energy of Unrelaxed Cell With Vacancy: -1289.43345362 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:14:48 -1283.463854 0.4030 FIRE: 1 03:14:48 -1283.479061 0.3904 FIRE: 2 03:14:48 -1283.507696 0.3667 FIRE: 3 03:14:48 -1283.546727 0.3341 FIRE: 4 03:14:48 -1283.592732 0.2959 FIRE: 5 03:14:48 -1283.642752 0.2557 FIRE: 6 03:14:48 -1283.694799 0.2166 FIRE: 7 03:14:48 -1283.747879 0.1813 FIRE: 8 03:14:48 -1283.807288 0.1485 FIRE: 9 03:14:48 -1283.873224 0.1324 FIRE: 10 03:14:48 -1283.945398 0.1147 FIRE: 11 03:14:48 -1284.022907 0.0913 FIRE: 12 03:14:48 -1284.104483 0.0772 FIRE: 13 03:14:48 -1284.188659 0.0673 FIRE: 14 03:14:48 -1284.265287 0.0549 FIRE: 15 03:14:48 -1284.335980 0.0575 FIRE: 16 03:14:48 -1284.403395 0.0567 FIRE: 17 03:14:48 -1284.468645 0.0536 FIRE: 18 03:14:48 -1284.530311 0.0572 FIRE: 19 03:14:48 -1284.585124 0.0590 FIRE: 20 03:14:48 -1284.629662 0.0531 FIRE: 21 03:14:48 -1284.662263 0.0387 FIRE: 22 03:14:48 -1284.683421 0.0337 FIRE: 23 03:14:48 -1284.695951 0.0426 FIRE: 24 03:14:48 -1284.701975 0.0328 FIRE: 25 03:14:48 -1284.705457 0.0280 FIRE: 26 03:14:48 -1284.710768 0.0200 FIRE: 27 03:14:48 -1284.715829 0.0124 FIRE: 28 03:14:48 -1284.719323 0.0132 FIRE: 29 03:14:48 -1284.721040 0.0172 FIRE: 30 03:14:48 -1284.721685 0.0208 FIRE: 31 03:14:48 -1284.721886 0.0199 FIRE: 32 03:14:48 -1284.722260 0.0180 FIRE: 33 03:14:48 -1284.722753 0.0154 FIRE: 34 03:14:48 -1284.723300 0.0123 FIRE: 35 03:14:48 -1284.723836 0.0093 FIRE: 36 03:14:48 -1284.724301 0.0074 FIRE: 37 03:14:48 -1284.724651 0.0050 FIRE: 38 03:14:48 -1284.724877 0.0031 FIRE: 39 03:14:48 -1284.724945 0.0041 FIRE: 40 03:14:48 -1284.724951 0.0041 FIRE: 41 03:14:48 -1284.724961 0.0040 FIRE: 42 03:14:48 -1284.724977 0.0039 FIRE: 43 03:14:48 -1284.724997 0.0037 FIRE: 44 03:14:48 -1284.725020 0.0035 FIRE: 45 03:14:48 -1284.725046 0.0032 FIRE: 46 03:14:48 -1284.725073 0.0030 FIRE: 47 03:14:48 -1284.725105 0.0027 FIRE: 48 03:14:48 -1284.725140 0.0024 FIRE: 49 03:14:48 -1284.725177 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -43.423362 Iterations: 509 Function evaluations: 906 Current VFE: -43.4233620206 Energy of Supercell: -1289.43345362 Unrelaxed Cell Volume: 40499.876283 Current Relaxed Cell Volume: 39706.1629741 Current Relaxation Volume: 793.713308822 Current Cell: [[ 4.24388624e+01 0.00000000e+00 0.00000000e+00] [ 2.37939077e-03 3.05877190e+01 0.00000000e+00] [ 1.97940325e-04 -5.53037327e-03 3.05877192e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:15:12 -1329.872016 3.2826 FIRE: 1 03:15:12 -1331.178142 2.6631 FIRE: 2 03:15:12 -1333.017817 1.8473 FIRE: 3 03:15:12 -1334.506116 1.2657 FIRE: 4 03:15:12 -1335.737971 0.9320 FIRE: 5 03:15:12 -1336.777982 0.8758 FIRE: 6 03:15:12 -1337.667624 0.8197 FIRE: 7 03:15:12 -1338.432096 0.7486 FIRE: 8 03:15:12 -1339.087005 0.6605 FIRE: 9 03:15:12 -1339.640404 0.5560 FIRE: 10 03:15:12 -1340.096541 0.4365 FIRE: 11 03:15:12 -1340.458561 0.3212 FIRE: 12 03:15:12 -1340.730287 0.2819 FIRE: 13 03:15:12 -1340.918013 0.3396 FIRE: 14 03:15:12 -1341.031198 0.3668 FIRE: 15 03:15:12 -1341.082163 0.3421 FIRE: 16 03:15:12 -1341.112335 0.3173 FIRE: 17 03:15:12 -1341.165038 0.2702 FIRE: 18 03:15:12 -1341.227583 0.2058 FIRE: 19 03:15:12 -1341.286483 0.1380 FIRE: 20 03:15:12 -1341.331864 0.1245 FIRE: 21 03:15:12 -1341.360485 0.1353 FIRE: 22 03:15:12 -1341.375603 0.1258 FIRE: 23 03:15:12 -1341.383621 0.1085 FIRE: 24 03:15:12 -1341.385109 0.1063 FIRE: 25 03:15:12 -1341.387972 0.1019 FIRE: 26 03:15:12 -1341.391997 0.0954 FIRE: 27 03:15:12 -1341.396893 0.0871 FIRE: 28 03:15:12 -1341.402324 0.0771 FIRE: 29 03:15:12 -1341.407946 0.0660 FIRE: 30 03:15:12 -1341.413446 0.0568 FIRE: 31 03:15:12 -1341.419089 0.0503 FIRE: 32 03:15:12 -1341.424559 0.0518 FIRE: 33 03:15:12 -1341.429600 0.0572 FIRE: 34 03:15:12 -1341.434151 0.0581 FIRE: 35 03:15:12 -1341.438391 0.0532 FIRE: 36 03:15:12 -1341.442632 0.0492 FIRE: 37 03:15:12 -1341.447127 0.0431 FIRE: 38 03:15:12 -1341.451915 0.0377 FIRE: 39 03:15:12 -1341.456759 0.0323 FIRE: 40 03:15:12 -1341.461031 0.0343 FIRE: 41 03:15:12 -1341.463411 0.0223 FIRE: 42 03:15:12 -1341.462229 0.0147 FIRE: 43 03:15:12 -1341.462374 0.0144 FIRE: 44 03:15:12 -1341.462641 0.0137 FIRE: 45 03:15:12 -1341.462985 0.0128 FIRE: 46 03:15:12 -1341.463356 0.0116 FIRE: 47 03:15:12 -1341.463708 0.0101 FIRE: 48 03:15:12 -1341.464009 0.0085 FIRE: 49 03:15:12 -1341.464251 0.0095 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -55.900625 Iterations: 369 Function evaluations: 690 Current VFE: -55.9006245668 Energy of Supercell: -1289.43345362 Unrelaxed Cell Volume: 40499.876283 Current Relaxed Cell Volume: 39496.0075004 Current Relaxation Volume: 1003.86878252 Current Cell: [[ 4.29040580e+01 0.00000000e+00 0.00000000e+00] [ 3.22583025e-03 3.03408263e+01 0.00000000e+00] [ 1.98049567e-04 -3.27555684e-03 3.03408276e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:15:29 -1342.349279 0.0631 FIRE: 1 03:15:29 -1342.349523 0.0602 FIRE: 2 03:15:29 -1342.349965 0.0546 FIRE: 3 03:15:29 -1342.350524 0.0468 FIRE: 4 03:15:29 -1342.351109 0.0372 FIRE: 5 03:15:29 -1342.351641 0.0267 FIRE: 6 03:15:29 -1342.352077 0.0162 FIRE: 7 03:15:29 -1342.352408 0.0126 FIRE: 8 03:15:29 -1342.352669 0.0125 FIRE: 9 03:15:29 -1342.352850 0.0121 FIRE: 10 03:15:29 -1342.352941 0.0169 FIRE: 11 03:15:29 -1342.352953 0.0167 FIRE: 12 03:15:29 -1342.352977 0.0161 FIRE: 13 03:15:29 -1342.353011 0.0152 FIRE: 14 03:15:29 -1342.353053 0.0141 FIRE: 15 03:15:29 -1342.353099 0.0128 FIRE: 16 03:15:29 -1342.353147 0.0112 FIRE: 17 03:15:29 -1342.353194 0.0096 FIRE: 18 03:15:29 -1342.353242 0.0076 FIRE: 19 03:15:29 -1342.353288 0.0054 FIRE: 20 03:15:29 -1342.353328 0.0032 FIRE: 21 03:15:29 -1342.353363 0.0037 FIRE: 22 03:15:29 -1342.353392 0.0054 FIRE: 23 03:15:29 -1342.353421 0.0066 FIRE: 24 03:15:29 -1342.353454 0.0069 FIRE: 25 03:15:29 -1342.353493 0.0063 FIRE: 26 03:15:29 -1342.353535 0.0046 FIRE: 27 03:15:29 -1342.353570 0.0022 FIRE: 28 03:15:29 -1342.353589 0.0015 FIRE: 29 03:15:29 -1342.353584 0.0024 FIRE: 30 03:15:29 -1342.353585 0.0023 FIRE: 31 03:15:29 -1342.353588 0.0021 FIRE: 32 03:15:29 -1342.353592 0.0017 FIRE: 33 03:15:29 -1342.353595 0.0013 FIRE: 34 03:15:29 -1342.353598 0.0008 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: -55.905034 Iterations: 285 Function evaluations: 543 Current VFE: -55.9050337995 Energy of Supercell: -1289.43345362 Unrelaxed Cell Volume: 40499.876283 Current Relaxed Cell Volume: 39495.8069843 Current Relaxation Volume: 1004.0692987 Current Cell: [[ 4.29068361e+01 0.00000000e+00 0.00000000e+00] [ 1.35297800e-05 3.03397667e+01 0.00000000e+00] [ 2.93281128e-04 -2.51008824e-05 3.03397686e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:15:44 -1342.353688 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -55.905034 Iterations: 189 Function evaluations: 394 Step Time Energy fmax FIRE: 0 03:15:53 -1342.353688 0.0007 FIRE: 1 03:15:53 -1342.353688 0.0006 FIRE: 2 03:15:53 -1342.353689 0.0006 FIRE: 3 03:15:53 -1342.353689 0.0005 FIRE: 4 03:15:53 -1342.353690 0.0005 FIRE: 5 03:15:53 -1342.353691 0.0004 FIRE: 6 03:15:53 -1342.353691 0.0004 FIRE: 7 03:15:53 -1342.353692 0.0004 FIRE: 8 03:15:53 -1342.353692 0.0005 FIRE: 9 03:15:53 -1342.353693 0.0005 FIRE: 10 03:15:53 -1342.353693 0.0004 FIRE: 11 03:15:53 -1342.353693 0.0003 FIRE: 12 03:15:53 -1342.353694 0.0003 FIRE: 13 03:15:53 -1342.353694 0.0002 FIRE: 14 03:15:53 -1342.353694 0.0002 FIRE: 15 03:15:53 -1342.353694 0.0002 FIRE: 16 03:15:53 -1342.353694 0.0002 FIRE: 17 03:15:53 -1342.353694 0.0002 FIRE: 18 03:15:53 -1342.353694 0.0002 FIRE: 19 03:15:53 -1342.353694 0.0001 Optimization terminated successfully. Current function value: -55.905040 Iterations: 233 Function evaluations: 514 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -55.9050404195 Vacancy Formation Energy (unrelaxed): 2.98479966115 Unrelaxed Cell Volume: 40499.876283 Relaxed Cell Volume: 39495.8069843 Relaxation Volume: 1004.0692987 Relaxed Cell Vector: [42.9068044714865, 1.5154357940971765e-05, 30.339778650268016, 7.025226112181349e-07, -3.293704302260035e-05, 30.339778974280044] Unrelaxed Cell Vector: [34.3413923085, 0.0, 34.3413923085, 0.0, 0.0, 34.3413923085] Relaxed Cell: [[ 4.29068045e+01 0.00000000e+00 0.00000000e+00] [ 1.51543579e-05 3.03397787e+01 0.00000000e+00] [ 7.02522611e-07 -3.29370430e-05 3.03397790e+01]] Unrelaxed Cell: [[34.34139231 0. 0. ] [ 0. 34.34139231 0. ] [ 0. 0. 34.34139231]] Supercell Size: 7 Unrelaxed Cell: [[40.06495769 0. 0. ] [ 0. 40.06495769 0. ] [ 0. 0. 40.06495769]] Unrelaxed Cell Vector: [40.064957693249994, 0.0, 40.064957693249994, 0.0, 0.0, 40.064957693249994] Unrelaxed Cell Energy: -2047.57256755 Energy of Unrelaxed Cell With Vacancy: -2047.57256755 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:16:04 -2041.602968 0.4030 FIRE: 1 03:16:04 -2041.618175 0.3904 FIRE: 2 03:16:04 -2041.646810 0.3667 FIRE: 3 03:16:04 -2041.685840 0.3341 FIRE: 4 03:16:04 -2041.731846 0.2959 FIRE: 5 03:16:04 -2041.781866 0.2557 FIRE: 6 03:16:04 -2041.833913 0.2166 FIRE: 7 03:16:04 -2041.886992 0.1813 FIRE: 8 03:16:04 -2041.946401 0.1485 FIRE: 9 03:16:04 -2042.012335 0.1324 FIRE: 10 03:16:04 -2042.084505 0.1147 FIRE: 11 03:16:04 -2042.162007 0.0913 FIRE: 12 03:16:04 -2042.243571 0.0772 FIRE: 13 03:16:04 -2042.327734 0.0674 FIRE: 14 03:16:04 -2042.404411 0.0549 FIRE: 15 03:16:04 -2042.475526 0.0576 FIRE: 16 03:16:04 -2042.544865 0.0567 FIRE: 17 03:16:04 -2042.616105 0.0538 FIRE: 18 03:16:04 -2042.691385 0.0575 FIRE: 19 03:16:04 -2042.769938 0.0611 FIRE: 20 03:16:04 -2042.848054 0.0599 FIRE: 21 03:16:04 -2042.921686 0.0560 FIRE: 22 03:16:04 -2042.988744 0.0567 FIRE: 23 03:16:04 -2043.049775 0.0522 FIRE: 24 03:16:04 -2043.106666 0.0438 FIRE: 25 03:16:04 -2043.161276 0.0336 FIRE: 26 03:16:04 -2043.214680 0.0347 FIRE: 27 03:16:04 -2043.266545 0.0322 FIRE: 28 03:16:04 -2043.315041 0.0234 FIRE: 29 03:16:04 -2043.357974 0.0209 FIRE: 30 03:16:04 -2043.393805 0.0174 FIRE: 31 03:16:04 -2043.422079 0.0119 FIRE: 32 03:16:04 -2043.442649 0.0120 FIRE: 33 03:16:04 -2043.454860 0.0104 FIRE: 34 03:16:04 -2043.458132 0.0091 FIRE: 35 03:16:04 -2043.460765 0.0073 FIRE: 36 03:16:04 -2043.463661 0.0080 FIRE: 37 03:16:04 -2043.466270 0.0081 FIRE: 38 03:16:04 -2043.468768 0.0151 FIRE: 39 03:16:04 -2043.470468 0.0310 FIRE: 40 03:16:04 -2043.471621 0.0047 FIRE: 41 03:16:04 -2043.471305 0.0245 FIRE: 42 03:16:04 -2043.471568 0.0192 FIRE: 43 03:16:04 -2043.471899 0.0098 FIRE: 44 03:16:04 -2043.472067 0.0033 FIRE: 45 03:16:04 -2043.472035 0.0112 FIRE: 46 03:16:04 -2043.472054 0.0106 FIRE: 47 03:16:04 -2043.472087 0.0095 FIRE: 48 03:16:04 -2043.472131 0.0078 FIRE: 49 03:16:04 -2043.472178 0.0057 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -60.278197 Iterations: 398 Function evaluations: 732 Current VFE: -60.2781972335 Energy of Supercell: -2047.57256755 Unrelaxed Cell Volume: 64312.3035419 Current Relaxed Cell Volume: 63260.5499057 Current Relaxation Volume: 1051.75363621 Current Cell: [[4.92206103e+01 0.00000000e+00 0.00000000e+00] [1.19272232e-04 3.58503150e+01 0.00000000e+00] [4.75980705e-04 6.76882365e-04 3.58503164e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:16:31 -2104.865965 3.9585 FIRE: 1 03:16:31 -2107.582763 3.0627 FIRE: 2 03:16:31 -2110.365217 2.2607 FIRE: 3 03:16:31 -2112.808442 1.6666 FIRE: 4 03:16:31 -2114.986108 1.2352 FIRE: 5 03:16:31 -2116.948969 1.2038 FIRE: 6 03:16:31 -2118.731439 1.1648 FIRE: 7 03:16:31 -2120.356827 1.1174 FIRE: 8 03:16:31 -2121.841916 1.0608 FIRE: 9 03:16:31 -2123.197672 0.9952 FIRE: 10 03:16:31 -2124.431454 0.9206 FIRE: 11 03:16:31 -2125.548532 0.8383 FIRE: 12 03:16:31 -2126.553281 0.7496 FIRE: 13 03:16:31 -2127.449863 0.6560 FIRE: 14 03:16:31 -2128.242465 0.5590 FIRE: 15 03:16:31 -2128.935729 0.4606 FIRE: 16 03:16:31 -2129.534441 0.3624 FIRE: 17 03:16:31 -2130.043698 0.2999 FIRE: 18 03:16:31 -2130.468887 0.2605 FIRE: 19 03:16:31 -2130.815441 0.2586 FIRE: 20 03:16:31 -2131.089041 0.2507 FIRE: 21 03:16:32 -2131.295568 0.2209 FIRE: 22 03:16:32 -2131.440716 0.1786 FIRE: 23 03:16:32 -2131.529686 0.2135 FIRE: 24 03:16:32 -2131.566998 0.2520 FIRE: 25 03:16:32 -2131.672985 0.1928 FIRE: 26 03:16:32 -2131.785956 0.0973 FIRE: 27 03:16:32 -2131.834420 0.0841 FIRE: 28 03:16:32 -2131.840441 0.0757 FIRE: 29 03:16:32 -2131.850509 0.0601 FIRE: 30 03:16:32 -2131.861651 0.0501 FIRE: 31 03:16:32 -2131.871395 0.0471 FIRE: 32 03:16:32 -2131.879019 0.0587 FIRE: 33 03:16:32 -2131.885567 0.0648 FIRE: 34 03:16:32 -2131.892427 0.0637 FIRE: 35 03:16:32 -2131.900935 0.0541 FIRE: 36 03:16:32 -2131.910368 0.0355 FIRE: 37 03:16:32 -2131.918876 0.0239 FIRE: 38 03:16:32 -2131.924927 0.0243 FIRE: 39 03:16:32 -2131.928119 0.0225 FIRE: 40 03:16:32 -2131.928433 0.0170 FIRE: 41 03:16:32 -2131.928871 0.0158 FIRE: 42 03:16:32 -2131.929618 0.0136 FIRE: 43 03:16:32 -2131.930463 0.0116 FIRE: 44 03:16:32 -2131.931193 0.0102 FIRE: 45 03:16:32 -2131.931679 0.0088 FIRE: 46 03:16:32 -2131.931926 0.0076 FIRE: 47 03:16:32 -2131.932043 0.0075 FIRE: 48 03:16:32 -2131.932163 0.0098 FIRE: 49 03:16:32 -2131.932361 0.0108 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -90.653826 Iterations: 198 Function evaluations: 432 Current VFE: -90.6538264827 Energy of Supercell: -2047.57256755 Unrelaxed Cell Volume: 64312.3035419 Current Relaxed Cell Volume: 62720.1746614 Current Relaxation Volume: 1592.12888054 Current Cell: [[5.00546269e+01 0.00000000e+00 0.00000000e+00] [1.23236460e-04 3.53982280e+01 0.00000000e+00] [4.54526060e-04 6.97348978e-04 3.53982268e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:16:46 -2135.241594 0.1006 FIRE: 1 03:16:46 -2135.242269 0.0962 FIRE: 2 03:16:46 -2135.243491 0.0878 FIRE: 3 03:16:46 -2135.245039 0.0761 FIRE: 4 03:16:46 -2135.246664 0.0618 FIRE: 5 03:16:46 -2135.248154 0.0462 FIRE: 6 03:16:46 -2135.249390 0.0306 FIRE: 7 03:16:46 -2135.250354 0.0254 FIRE: 8 03:16:46 -2135.251158 0.0251 FIRE: 9 03:16:46 -2135.251796 0.0217 FIRE: 10 03:16:46 -2135.252251 0.0256 FIRE: 11 03:16:46 -2135.252517 0.0314 FIRE: 12 03:16:46 -2135.252563 0.0305 FIRE: 13 03:16:46 -2135.252649 0.0288 FIRE: 14 03:16:46 -2135.252768 0.0264 FIRE: 15 03:16:46 -2135.252909 0.0234 FIRE: 16 03:16:46 -2135.253060 0.0199 FIRE: 17 03:16:46 -2135.253211 0.0161 FIRE: 18 03:16:46 -2135.253351 0.0121 FIRE: 19 03:16:46 -2135.253487 0.0080 FIRE: 20 03:16:46 -2135.253608 0.0054 FIRE: 21 03:16:46 -2135.253709 0.0048 FIRE: 22 03:16:46 -2135.253788 0.0045 FIRE: 23 03:16:46 -2135.253849 0.0081 FIRE: 24 03:16:46 -2135.253907 0.0109 FIRE: 25 03:16:46 -2135.253977 0.0122 FIRE: 26 03:16:46 -2135.254071 0.0113 FIRE: 27 03:16:46 -2135.254178 0.0083 FIRE: 28 03:16:46 -2135.254266 0.0035 FIRE: 29 03:16:46 -2135.254314 0.0039 FIRE: 30 03:16:46 -2135.254320 0.0036 FIRE: 31 03:16:46 -2135.254331 0.0029 FIRE: 32 03:16:46 -2135.254344 0.0020 FIRE: 33 03:16:46 -2135.254356 0.0015 FIRE: 34 03:16:46 -2135.254367 0.0011 FIRE: 35 03:16:46 -2135.254374 0.0015 FIRE: 36 03:16:46 -2135.254378 0.0017 FIRE: 37 03:16:46 -2135.254380 0.0016 FIRE: 38 03:16:46 -2135.254381 0.0014 FIRE: 39 03:16:46 -2135.254381 0.0013 FIRE: 40 03:16:46 -2135.254382 0.0013 FIRE: 41 03:16:46 -2135.254383 0.0012 FIRE: 42 03:16:46 -2135.254384 0.0010 FIRE: 43 03:16:46 -2135.254385 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -90.666668 Iterations: 426 Function evaluations: 769 Current VFE: -90.6666681913 Energy of Supercell: -2047.57256755 Unrelaxed Cell Volume: 64312.3035419 Current Relaxed Cell Volume: 62719.9044864 Current Relaxation Volume: 1592.39905556 Current Cell: [[5.00585171e+01 0.00000000e+00 0.00000000e+00] [2.27052800e-04 3.53967761e+01 0.00000000e+00] [2.02780651e-05 6.17069542e-05 3.53967754e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 03:17:13 -2135.254436 0.0012 FIRE: 1 03:17:13 -2135.254437 0.0011 FIRE: 2 03:17:13 -2135.254437 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -90.666670 Iterations: 241 Function evaluations: 473 Current VFE: -90.6666698172 Energy of Supercell: -2047.57256755 Unrelaxed Cell Volume: 64312.3035419 Current Relaxed Cell Volume: 62719.9012611 Current Relaxation Volume: 1592.40228083 Current Cell: [[5.00585193e+01 0.00000000e+00 0.00000000e+00] [2.59151836e-06 3.53967753e+01 0.00000000e+00] [3.94053193e-05 1.88657858e-05 3.53967727e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 03:17:28 -2135.254438 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -90.666670 Iterations: 182 Function evaluations: 388 Step Time Energy fmax FIRE: 0 03:17:42 -2135.254438 0.0010 FIRE: 1 03:17:42 -2135.254438 0.0009 FIRE: 2 03:17:42 -2135.254439 0.0008 FIRE: 3 03:17:42 -2135.254440 0.0007 FIRE: 4 03:17:42 -2135.254440 0.0005 FIRE: 5 03:17:42 -2135.254441 0.0004 FIRE: 6 03:17:43 -2135.254442 0.0003 FIRE: 7 03:17:43 -2135.254442 0.0002 FIRE: 8 03:17:43 -2135.254443 0.0003 FIRE: 9 03:17:43 -2135.254443 0.0004 FIRE: 10 03:17:43 -2135.254444 0.0004 FIRE: 11 03:17:43 -2135.254444 0.0004 FIRE: 12 03:17:43 -2135.254445 0.0004 FIRE: 13 03:17:43 -2135.254446 0.0002 FIRE: 14 03:17:43 -2135.254446 0.0001 FIRE: 15 03:17:43 -2135.254446 0.0001 FIRE: 16 03:17:43 -2135.254446 0.0001 FIRE: 17 03:17:43 -2135.254446 0.0001 FIRE: 18 03:17:43 -2135.254446 0.0001 FIRE: 19 03:17:43 -2135.254446 0.0001 Optimization terminated successfully. Current function value: -90.666678 Iterations: 230 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -90.6666783679 Vacancy Formation Energy (unrelaxed): 2.98479966115 Unrelaxed Cell Volume: 64312.3035419 Relaxed Cell Volume: 62719.9012611 Relaxation Volume: 1592.40228083 Relaxed Cell Vector: [50.05853637880224, 3.7203319316097016e-06, 35.39676737950675, 8.127156944572245e-07, 2.0259860101336084e-05, 35.396767220172066] Unrelaxed Cell Vector: [40.064957693249994, 0.0, 40.064957693249994, 0.0, 0.0, 40.064957693249994] Relaxed Cell: [[5.00585364e+01 0.00000000e+00 0.00000000e+00] [3.72033193e-06 3.53967674e+01 0.00000000e+00] [8.12715694e-07 2.02598601e-05 3.53967672e+01]] Unrelaxed Cell: [[40.06495769 0. 0. ] [ 0. 40.06495769 0. ] [ 0. 0. 40.06495769]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.984799661160082, 2.9847996611529197, 2.9847996611501912] Formation Energy By Size: [-30.996906055708564, -55.905040419534544, -90.66667836790111] Relaxation Volume By Size: [582.497275456295, 1004.0692986994327, 1592.4022808292139] [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: [2.98479966 2.98479966] Fitting Results: (array([2.98479966e+00, 2.12502870e-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: [-30.99690606 -55.90504042] Fitting Results: (array([ -90.1195107 , 7390.32558048]), 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: [ 582.49727546 1004.0692987 ] Fitting Results: (array([ 1583.15174821, -125081.80909412]), 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: [2.98479966 2.98479966] Fitting Results: (array([2.98479966e+00, 1.59154597e-09]), 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: [-55.90504042 -90.66667837] Fitting Results: (array([ -149.78883425, 20278.89946708]), 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: [1004.0692987 1592.40228083] Fitting Results: (array([ 2593.03160477, -343215.85811048]), 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: [2.98479966 2.98479966 2.98479966] Fitting Results: (array([2.98479966e+00, 1.97039778e-09]), array([2.36663838e-25]), 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: [-30.99690606 -55.90504042 -90.66667837] Fitting Results: (array([ -116.86912356, 11131.41449618]), array([138.0977089]), 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: [ 582.49727546 1004.0692987 1592.40228083] Fitting Results: (array([ 2035.87843571, -188398.26909143]), array([39557.02884903]), 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: [2.98479966 2.98479966 2.98479966] Fitting Results: (array([ 2.98479966e+00, -1.26987642e-09, 1.38133338e-08]), 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: [-30.99690606 -55.90504042 -90.66667837] Fitting Results: (array([-2.12345383e+02, 8.94038860e+04, -3.33676632e+05]), 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: [ 582.49727546 1004.0692987 1592.40228083] Fitting Results: (array([ 3.65177662e+03, -1.51312910e+06, 5.64734589e+06]), 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: [2.98479966 2.98479966 2.98479966] Fitting Results: (array([2.98479966e+00, 2.86335376e-10, 3.23819961e-08]), 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: [-30.99690606 -55.90504042 -90.66667837] Fitting Results: (array([-1.95180064e+02, 5.18118379e+04, -7.82223577e+05]), 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: [ 582.49727546 1004.0692987 1592.40228083] Fitting Results: (array([ 3.36126034e+03, -8.76898451e+05, 1.32388267e+07]), 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: [2.98479966 2.98479966 2.98479966] Fitting Results: (array([2.98479966e+00, 7.99964019e-10, 1.04936173e-07]), 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: [-30.99690606 -55.90504042 -90.66667837] Fitting Results: (array([-1.84002896e+02, 3.94045599e+04, -2.53485140e+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: [ 582.49727546 1004.0692987 1592.40228083] Fitting Results: (array([ 3.17209116e+03, -6.66910147e+05, 4.29013640e+07]), 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([2.9847996611430827, 2.984799661145551]) list([2.984799661144189]) list([2.9847996611481404]) list([2.9847996611474295]) list([2.984799661146968])] Formation Energy Fits By Size: [list([-90.11951069951529, -149.78883424858753]) list([-116.8691235570761]) list([-212.34538313067938]) list([-195.18006435208596]) list([-184.0028959166334])] Relaxation Volume Fits By Size: [list([1583.151748209237, 2593.03160476648]) list([2035.8784357061875]) list([3651.776615673263]) list([3361.26033972405]) list([3172.091155544712])] [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" 2.984799661145551 "source-unit" "eV" "source-std-uncert-value" 8.550655365980158e-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" 5.72356538475 "source-unit" "angstrom" } "host-b" { "source-value" 5.72356538475 "source-unit" "angstrom" } "host-c" { "source-value" 5.72356538475 "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" [ "Fr" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.984799661152742 "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" 5.72356538475 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.72356538475 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.72356538475 "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" [ "Fr" ] } } { "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" -149.78883424858753 "source-unit" "eV" "source-std-uncert-value" 62.556548882092436 } "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" 5.72356538475 "source-unit" "angstrom" } "host-b" { "source-value" 5.72356538475 "source-unit" "angstrom" } "host-c" { "source-value" 5.72356538475 "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" [ "Fr" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.984799661152742 "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" 5.72356538475 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.72356538475 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.72356538475 "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" [ "Fr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2593.03160476648 "source-unit" "angstrom^3" "source-std-uncert-value" 1058.7450109096076 } "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" 5.72356538475 "source-unit" "angstrom" } "host-b" { "source-value" 5.72356538475 "source-unit" "angstrom" } "host-c" { "source-value" 5.72356538475 "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" [ "Fr" ] } } ]