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: Al fcc Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Al__MO_279544746097_001 [4.03979843855] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.15919375 0. 0. ] [ 0. 16.15919375 0. ] [ 0. 0. 16.15919375]] Unrelaxed Cell Vector: [16.1591937542, 0.0, 16.1591937542, 0.0, 0.0, 16.1591937542] Unrelaxed Cell Energy: -739.41530868 Energy of Unrelaxed Cell With Vacancy: -739.41530868 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:14:56 -733.638627 0.5861 FIRE: 1 22:14:56 -733.680749 0.5347 FIRE: 2 22:14:56 -733.749891 0.4367 FIRE: 3 22:14:56 -733.822098 0.3012 FIRE: 4 22:14:56 -733.874510 0.1421 FIRE: 5 22:14:56 -733.895693 0.1149 FIRE: 6 22:14:56 -733.892182 0.1522 FIRE: 7 22:14:56 -733.894021 0.1471 FIRE: 8 22:14:56 -733.897489 0.1369 FIRE: 9 22:14:56 -733.902195 0.1221 FIRE: 10 22:14:56 -733.907615 0.1031 FIRE: 11 22:14:56 -733.913156 0.0806 FIRE: 12 22:14:56 -733.918242 0.0607 FIRE: 13 22:14:56 -733.922390 0.0455 FIRE: 14 22:14:56 -733.925525 0.0281 FIRE: 15 22:14:56 -733.927200 0.0336 FIRE: 16 22:14:56 -733.927517 0.0615 FIRE: 17 22:14:56 -733.927616 0.0608 FIRE: 18 22:14:56 -733.927809 0.0594 FIRE: 19 22:14:56 -733.928088 0.0574 FIRE: 20 22:14:56 -733.928440 0.0546 FIRE: 21 22:14:56 -733.928850 0.0513 FIRE: 22 22:14:56 -733.929300 0.0474 FIRE: 23 22:14:56 -733.929772 0.0430 FIRE: 24 22:14:57 -733.930297 0.0377 FIRE: 25 22:14:57 -733.930857 0.0314 FIRE: 26 22:14:57 -733.931423 0.0241 FIRE: 27 22:14:57 -733.931962 0.0159 FIRE: 28 22:14:57 -733.932452 0.0165 FIRE: 29 22:14:57 -733.932895 0.0188 FIRE: 30 22:14:57 -733.933327 0.0203 FIRE: 31 22:14:57 -733.933803 0.0206 FIRE: 32 22:14:57 -733.934361 0.0187 FIRE: 33 22:14:57 -733.934973 0.0147 FIRE: 34 22:14:57 -733.935507 0.0097 FIRE: 35 22:14:57 -733.935752 0.0055 FIRE: 36 22:14:57 -733.935623 0.0105 FIRE: 37 22:14:57 -733.935642 0.0101 FIRE: 38 22:14:57 -733.935676 0.0094 FIRE: 39 22:14:57 -733.935720 0.0084 FIRE: 40 22:14:57 -733.935768 0.0071 FIRE: 41 22:14:57 -733.935813 0.0056 FIRE: 42 22:14:57 -733.935850 0.0040 FIRE: 43 22:14:57 -733.935875 0.0028 FIRE: 44 22:14:57 -733.935891 0.0037 FIRE: 45 22:14:57 -733.935900 0.0049 FIRE: 46 22:14:57 -733.935908 0.0055 FIRE: 47 22:14:57 -733.935922 0.0052 FIRE: 48 22:14:57 -733.935941 0.0040 FIRE: 49 22:14:57 -733.935959 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.590381 Iterations: 454 Function evaluations: 815 Current VFE: 2.59038095467 Energy of Supercell: -739.41530868 Unrelaxed Cell Volume: 4219.48128488 Current Relaxed Cell Volume: 4216.14684286 Current Relaxation Volume: 3.33444202543 Current Cell: [[ 1.61549352e+01 0.00000000e+00 0.00000000e+00] [ 4.21720547e-07 1.61549375e+01 0.00000000e+00] [ 4.14199260e-07 -5.58293437e-07 1.61549353e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:38 -733.936587 0.0019 FIRE: 1 22:15:38 -733.936588 0.0018 FIRE: 2 22:15:38 -733.936591 0.0015 FIRE: 3 22:15:38 -733.936595 0.0013 FIRE: 4 22:15:38 -733.936598 0.0011 FIRE: 5 22:15:38 -733.936600 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.590367 Iterations: 150 Function evaluations: 338 Current VFE: 2.59036736059 Energy of Supercell: -739.41530868 Unrelaxed Cell Volume: 4219.48128488 Current Relaxed Cell Volume: 4216.14048687 Current Relaxation Volume: 3.3407980133 Current Cell: [[ 1.61549279e+01 0.00000000e+00 0.00000000e+00] [ 4.33343987e-07 1.61549266e+01 0.00000000e+00] [ 4.05886011e-07 -5.65792600e-07 1.61549293e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:15:53 -733.936600 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.590367 Iterations: 124 Function evaluations: 301 Step Time Energy fmax FIRE: 0 22:16:08 -733.936600 0.0009 FIRE: 1 22:16:08 -733.936601 0.0009 FIRE: 2 22:16:08 -733.936601 0.0008 FIRE: 3 22:16:08 -733.936602 0.0006 FIRE: 4 22:16:08 -733.936602 0.0005 FIRE: 5 22:16:08 -733.936603 0.0003 FIRE: 6 22:16:08 -733.936603 0.0003 FIRE: 7 22:16:08 -733.936604 0.0002 FIRE: 8 22:16:08 -733.936604 0.0002 FIRE: 9 22:16:08 -733.936604 0.0002 FIRE: 10 22:16:08 -733.936604 0.0002 FIRE: 11 22:16:08 -733.936604 0.0002 FIRE: 12 22:16:08 -733.936604 0.0002 FIRE: 13 22:16:08 -733.936604 0.0001 FIRE: 14 22:16:08 -733.936604 0.0001 FIRE: 15 22:16:08 -733.936604 0.0001 FIRE: 16 22:16:08 -733.936604 0.0001 FIRE: 17 22:16:08 -733.936604 0.0001 FIRE: 18 22:16:08 -733.936604 0.0001 FIRE: 19 22:16:08 -733.936604 0.0001 Optimization terminated successfully. Current function value: 2.590364 Iterations: 183 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.59036369792 Vacancy Formation Energy (unrelaxed): 2.88834104953 Unrelaxed Cell Volume: 4219.48128488 Relaxed Cell Volume: 4216.14048687 Relaxation Volume: 3.3407980133 Relaxed Cell Vector: [16.154921859741528, 4.4055507560146486e-07, 16.154921672807873, 4.1303271362628513e-07, -5.558487726612804e-07, 16.154924066816527] Unrelaxed Cell Vector: [16.1591937542, 0.0, 16.1591937542, 0.0, 0.0, 16.1591937542] Relaxed Cell: [[ 1.61549219e+01 0.00000000e+00 0.00000000e+00] [ 4.40555076e-07 1.61549217e+01 0.00000000e+00] [ 4.13032714e-07 -5.55848773e-07 1.61549241e+01]] Unrelaxed Cell: [[16.15919375 0. 0. ] [ 0. 16.15919375 0. ] [ 0. 0. 16.15919375]] Supercell Size: 5 Unrelaxed Cell: [[20.19899219 0. 0. ] [ 0. 20.19899219 0. ] [ 0. 0. 20.19899219]] Unrelaxed Cell Vector: [20.19899219275, 0.0, 20.19899219275, 0.0, 0.0, 20.19899219275] Unrelaxed Cell Energy: -1444.17052477 Energy of Unrelaxed Cell With Vacancy: -1444.17052477 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:27 -1438.393843 0.5861 FIRE: 1 22:16:27 -1438.435966 0.5347 FIRE: 2 22:16:27 -1438.505109 0.4367 FIRE: 3 22:16:27 -1438.577321 0.3012 FIRE: 4 22:16:27 -1438.629750 0.1422 FIRE: 5 22:16:27 -1438.650993 0.1150 FIRE: 6 22:16:27 -1438.647618 0.1521 FIRE: 7 22:16:27 -1438.649466 0.1469 FIRE: 8 22:16:27 -1438.652950 0.1368 FIRE: 9 22:16:27 -1438.657678 0.1220 FIRE: 10 22:16:27 -1438.663120 0.1030 FIRE: 11 22:16:27 -1438.668683 0.0804 FIRE: 12 22:16:27 -1438.673783 0.0607 FIRE: 13 22:16:27 -1438.677933 0.0454 FIRE: 14 22:16:27 -1438.681046 0.0279 FIRE: 15 22:16:27 -1438.682663 0.0338 FIRE: 16 22:16:27 -1438.682885 0.0617 FIRE: 17 22:16:27 -1438.682983 0.0610 FIRE: 18 22:16:27 -1438.683176 0.0596 FIRE: 19 22:16:27 -1438.683453 0.0575 FIRE: 20 22:16:27 -1438.683803 0.0548 FIRE: 21 22:16:27 -1438.684212 0.0514 FIRE: 22 22:16:27 -1438.684661 0.0475 FIRE: 23 22:16:27 -1438.685134 0.0431 FIRE: 24 22:16:28 -1438.685663 0.0377 FIRE: 25 22:16:28 -1438.686230 0.0314 FIRE: 26 22:16:28 -1438.686809 0.0240 FIRE: 27 22:16:28 -1438.687371 0.0158 FIRE: 28 22:16:28 -1438.687896 0.0159 FIRE: 29 22:16:28 -1438.688387 0.0184 FIRE: 30 22:16:28 -1438.688883 0.0198 FIRE: 31 22:16:28 -1438.689442 0.0202 FIRE: 32 22:16:28 -1438.690107 0.0185 FIRE: 33 22:16:28 -1438.690858 0.0153 FIRE: 34 22:16:28 -1438.691577 0.0103 FIRE: 35 22:16:28 -1438.692067 0.0062 FIRE: 36 22:16:28 -1438.692222 0.0084 FIRE: 37 22:16:28 -1438.692241 0.0081 FIRE: 38 22:16:28 -1438.692277 0.0074 FIRE: 39 22:16:28 -1438.692323 0.0064 FIRE: 40 22:16:28 -1438.692376 0.0053 FIRE: 41 22:16:28 -1438.692427 0.0040 FIRE: 42 22:16:28 -1438.692472 0.0032 FIRE: 43 22:16:28 -1438.692509 0.0033 FIRE: 44 22:16:28 -1438.692541 0.0033 FIRE: 45 22:16:28 -1438.692570 0.0040 FIRE: 46 22:16:28 -1438.692602 0.0045 FIRE: 47 22:16:28 -1438.692642 0.0043 FIRE: 48 22:16:29 -1438.692689 0.0037 FIRE: 49 22:16:29 -1438.692734 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.589103 Iterations: 220 Function evaluations: 452 Current VFE: 2.58910306618 Energy of Supercell: -1444.17052477 Unrelaxed Cell Volume: 8241.17438454 Current Relaxed Cell Volume: 8237.84124628 Current Relaxation Volume: 3.33313825983 Current Cell: [[2.01962690e+01 0.00000000e+00 0.00000000e+00] [3.28036851e-05 2.01962675e+01 0.00000000e+00] [3.96947740e-05 3.33116147e-05 2.01962695e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:08 -1438.693081 0.0022 FIRE: 1 22:17:08 -1438.693084 0.0021 FIRE: 2 22:17:08 -1438.693089 0.0018 FIRE: 3 22:17:08 -1438.693095 0.0014 FIRE: 4 22:17:08 -1438.693102 0.0014 FIRE: 5 22:17:08 -1438.693109 0.0013 FIRE: 6 22:17:08 -1438.693117 0.0011 FIRE: 7 22:17:08 -1438.693124 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.589060 Iterations: 309 Function evaluations: 571 Current VFE: 2.58905982895 Energy of Supercell: -1444.17052477 Unrelaxed Cell Volume: 8241.17438454 Current Relaxed Cell Volume: 8237.82913816 Current Relaxation Volume: 3.34524638009 Current Cell: [[ 2.01962546e+01 0.00000000e+00 0.00000000e+00] [-3.46960136e-07 2.01962632e+01 0.00000000e+00] [-5.69730402e-06 1.92284608e-05 2.01962585e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:57 -1438.693124 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.589060 Iterations: 171 Function evaluations: 370 Step Time Energy fmax FIRE: 0 22:18:30 -1438.693124 0.0009 FIRE: 1 22:18:30 -1438.693125 0.0008 FIRE: 2 22:18:30 -1438.693126 0.0007 FIRE: 3 22:18:30 -1438.693129 0.0006 FIRE: 4 22:18:30 -1438.693131 0.0006 FIRE: 5 22:18:30 -1438.693134 0.0006 FIRE: 6 22:18:30 -1438.693137 0.0006 FIRE: 7 22:18:30 -1438.693140 0.0006 FIRE: 8 22:18:30 -1438.693143 0.0005 FIRE: 9 22:18:30 -1438.693147 0.0003 FIRE: 10 22:18:30 -1438.693150 0.0004 FIRE: 11 22:18:30 -1438.693153 0.0003 FIRE: 12 22:18:30 -1438.693155 0.0002 FIRE: 13 22:18:30 -1438.693155 0.0002 FIRE: 14 22:18:30 -1438.693155 0.0002 FIRE: 15 22:18:31 -1438.693155 0.0002 FIRE: 16 22:18:31 -1438.693155 0.0001 FIRE: 17 22:18:31 -1438.693155 0.0001 FIRE: 18 22:18:31 -1438.693155 0.0001 FIRE: 19 22:18:31 -1438.693155 0.0001 Optimization terminated successfully. Current function value: 2.589028 Iterations: 279 Function evaluations: 567 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.58902841869 Vacancy Formation Energy (unrelaxed): 2.88834104953 Unrelaxed Cell Volume: 8241.17438454 Relaxed Cell Volume: 8237.82913816 Relaxation Volume: 3.34524638009 Relaxed Cell Vector: [20.196252521333548, -5.612131280560994e-07, 20.196250023467957, -7.709337406018381e-06, 4.585605442405065e-07, 20.196251687376783] Unrelaxed Cell Vector: [20.19899219275, 0.0, 20.19899219275, 0.0, 0.0, 20.19899219275] Relaxed Cell: [[ 2.01962525e+01 0.00000000e+00 0.00000000e+00] [-5.61213128e-07 2.01962500e+01 0.00000000e+00] [-7.70933741e-06 4.58560544e-07 2.01962517e+01]] Unrelaxed Cell: [[20.19899219 0. 0. ] [ 0. 20.19899219 0. ] [ 0. 0. 20.19899219]] Supercell Size: 6 Unrelaxed Cell: [[24.23879063 0. 0. ] [ 0. 24.23879063 0. ] [ 0. 0. 24.23879063]] Unrelaxed Cell Vector: [24.2387906313, 0.0, 24.2387906313, 0.0, 0.0, 24.2387906313] Unrelaxed Cell Energy: -2495.52666679 Energy of Unrelaxed Cell With Vacancy: -2495.52666679 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:21 -2489.749985 0.5861 FIRE: 1 22:19:21 -2489.792108 0.5347 FIRE: 2 22:19:21 -2489.861251 0.4367 FIRE: 3 22:19:21 -2489.933462 0.3012 FIRE: 4 22:19:21 -2489.985890 0.1422 FIRE: 5 22:19:21 -2490.007129 0.1150 FIRE: 6 22:19:21 -2490.003747 0.1521 FIRE: 7 22:19:22 -2490.005594 0.1469 FIRE: 8 22:19:22 -2490.009078 0.1368 FIRE: 9 22:19:22 -2490.013806 0.1220 FIRE: 10 22:19:22 -2490.019249 0.1030 FIRE: 11 22:19:22 -2490.024814 0.0804 FIRE: 12 22:19:23 -2490.029918 0.0608 FIRE: 13 22:19:23 -2490.034074 0.0454 FIRE: 14 22:19:23 -2490.037198 0.0280 FIRE: 15 22:19:23 -2490.038833 0.0338 FIRE: 16 22:19:23 -2490.039078 0.0617 FIRE: 17 22:19:23 -2490.039176 0.0610 FIRE: 18 22:19:23 -2490.039369 0.0596 FIRE: 19 22:19:24 -2490.039647 0.0575 FIRE: 20 22:19:24 -2490.039998 0.0548 FIRE: 21 22:19:24 -2490.040407 0.0514 FIRE: 22 22:19:24 -2490.040856 0.0475 FIRE: 23 22:19:24 -2490.041329 0.0431 FIRE: 24 22:19:24 -2490.041858 0.0378 FIRE: 25 22:19:24 -2490.042423 0.0314 FIRE: 26 22:19:24 -2490.043000 0.0240 FIRE: 27 22:19:24 -2490.043559 0.0159 FIRE: 28 22:19:24 -2490.044078 0.0159 FIRE: 29 22:19:24 -2490.044562 0.0184 FIRE: 30 22:19:24 -2490.045050 0.0198 FIRE: 31 22:19:24 -2490.045602 0.0202 FIRE: 32 22:19:25 -2490.046262 0.0184 FIRE: 33 22:19:25 -2490.047013 0.0153 FIRE: 34 22:19:25 -2490.047741 0.0103 FIRE: 35 22:19:25 -2490.048251 0.0058 FIRE: 36 22:19:25 -2490.048446 0.0087 FIRE: 37 22:19:25 -2490.048467 0.0083 FIRE: 38 22:19:25 -2490.048506 0.0076 FIRE: 39 22:19:25 -2490.048559 0.0066 FIRE: 40 22:19:25 -2490.048619 0.0055 FIRE: 41 22:19:25 -2490.048681 0.0041 FIRE: 42 22:19:25 -2490.048738 0.0033 FIRE: 43 22:19:25 -2490.048789 0.0034 FIRE: 44 22:19:25 -2490.048839 0.0035 FIRE: 45 22:19:25 -2490.048889 0.0041 FIRE: 46 22:19:26 -2490.048946 0.0046 FIRE: 47 22:19:26 -2490.049015 0.0043 FIRE: 48 22:19:26 -2490.049096 0.0038 FIRE: 49 22:19:26 -2490.049178 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.588895 Iterations: 307 Function evaluations: 569 Current VFE: 2.58889493063 Energy of Supercell: -2495.52666679 Unrelaxed Cell Volume: 14240.7493365 Current Relaxed Cell Volume: 14237.4209006 Current Relaxation Volume: 3.32843585689 Current Cell: [[ 2.42369019e+01 0.00000000e+00 0.00000000e+00] [-1.40323313e-07 2.42369008e+01 0.00000000e+00] [ 1.28741132e-06 4.64498802e-07 2.42369035e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:59 -2490.049431 0.0023 FIRE: 1 22:20:59 -2490.049436 0.0021 FIRE: 2 22:20:59 -2490.049445 0.0018 FIRE: 3 22:20:59 -2490.049458 0.0015 FIRE: 4 22:20:59 -2490.049473 0.0015 FIRE: 5 22:20:59 -2490.049490 0.0014 FIRE: 6 22:20:59 -2490.049508 0.0013 FIRE: 7 22:20:59 -2490.049527 0.0013 FIRE: 8 22:20:59 -2490.049549 0.0012 FIRE: 9 22:20:59 -2490.049572 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.588753 Iterations: 135 Function evaluations: 324 Current VFE: 2.58875342438 Energy of Supercell: -2495.52666679 Unrelaxed Cell Volume: 14240.7493365 Current Relaxed Cell Volume: 14237.4046035 Current Relaxation Volume: 3.34473299568 Current Cell: [[ 2.42368946e+01 0.00000000e+00 0.00000000e+00] [-1.44508725e-07 2.42368915e+01 0.00000000e+00] [ 1.33478797e-06 4.64010680e-07 2.42368924e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:52 -2490.049572 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.588753 Iterations: 124 Function evaluations: 308 Step Time Energy fmax FIRE: 0 22:22:43 -2490.049572 0.0010 FIRE: 1 22:22:43 -2490.049574 0.0010 FIRE: 2 22:22:43 -2490.049577 0.0009 FIRE: 3 22:22:43 -2490.049581 0.0009 FIRE: 4 22:22:43 -2490.049586 0.0009 FIRE: 5 22:22:44 -2490.049592 0.0008 FIRE: 6 22:22:44 -2490.049598 0.0007 FIRE: 7 22:22:44 -2490.049605 0.0006 FIRE: 8 22:22:44 -2490.049614 0.0006 FIRE: 9 22:22:44 -2490.049623 0.0005 FIRE: 10 22:22:44 -2490.049632 0.0004 FIRE: 11 22:22:44 -2490.049642 0.0003 FIRE: 12 22:22:44 -2490.049650 0.0002 FIRE: 13 22:22:44 -2490.049656 0.0001 FIRE: 14 22:22:44 -2490.049658 0.0001 FIRE: 15 22:22:44 -2490.049658 0.0001 FIRE: 16 22:22:45 -2490.049658 0.0001 FIRE: 17 22:22:45 -2490.049658 0.0001 FIRE: 18 22:22:45 -2490.049658 0.0001 FIRE: 19 22:22:45 -2490.049658 0.0001 Optimization terminated successfully. Current function value: 2.588667 Iterations: 182 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.58866747455 Vacancy Formation Energy (unrelaxed): 2.88834104953 Unrelaxed Cell Volume: 14240.7493365 Relaxed Cell Volume: 14237.4046035 Relaxation Volume: 3.34473299568 Relaxed Cell Vector: [24.23688558754477, -1.4696229302247956e-07, 24.236886792788006, 1.3688813766160322e-06, 4.5455244037326234e-07, 24.23688593127299] Unrelaxed Cell Vector: [24.2387906313, 0.0, 24.2387906313, 0.0, 0.0, 24.2387906313] Relaxed Cell: [[ 2.42368856e+01 0.00000000e+00 0.00000000e+00] [-1.46962293e-07 2.42368868e+01 0.00000000e+00] [ 1.36888138e-06 4.54552440e-07 2.42368859e+01]] Unrelaxed Cell: [[24.23879063 0. 0. ] [ 0. 24.23879063 0. ] [ 0. 0. 24.23879063]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.8883410495290036, 2.8883410495336648, 2.888341049528208] Formation Energy By Size: [2.5903636979239764, 2.589028418688258, 2.5886674745470373] Relaxation Volume By Size: [3.340798013297899, 3.3452463800931582, 3.3447329956798058] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.88834105 2.88834105] Fitting Results: (array([ 2.88834105e+00, -6.11316800e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.5903637 2.58902842] Fitting Results: (array([2.58762747, 0.17511859]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.34079801 3.34524638] Fitting Results: (array([ 3.34991352, -0.58339237]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.88834105 2.88834105] Fitting Results: (array([2.88834105e+00, 1.61930020e-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: [2.58902842 2.58866747] Fitting Results: (array([2.58817167, 0.10709332]), 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: [3.34524638 3.344733 ] Fitting Results: (array([3.3440278 , 0.15232285]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.88834105 2.88834105 2.88834105] Fitting Results: (array([ 2.88834105e+00, -4.41415186e-11]), array([1.72564841e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.5903637 2.58902842 2.58866747] Fitting Results: (array([2.58786682, 0.1578199 ]), array([1.60513921e-08]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.34079801 3.34524638 3.344733 ] Fitting Results: (array([ 3.34732491, -0.39630151]), array([1.87755042e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.88834105 2.88834105 2.88834105] Fitting Results: (array([ 2.88834105e+00, 1.12926415e-08, -3.93573281e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.5903637 2.58902842 2.58866747] Fitting Results: (array([ 2.58861136, -0.18793634, 1.20034421]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.34079801 3.34524638 3.344733 ] Fitting Results: (array([ 3.33927245, 3.34316358, -12.9821091 ]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.88834105 2.88834105 2.88834105] Fitting Results: (array([ 2.88834105e+00, 5.93947393e-09, -7.60779588e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.5903637 2.58902842 2.58866747] Fitting Results: (array([ 2.58848331, -0.02467211, 2.32027279]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.34079801 3.34524638 3.344733 ] Fitting Results: (array([ 3.34065735, 1.5774084 , -25.09449722]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.88834105 2.88834105 2.88834105] Fitting Results: (array([ 2.88834105e+00, 4.18105158e-09, -2.02852436e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.5903637 2.58902842 2.58866747] Fitting Results: (array([2.58840081, 0.02895734, 6.18671944]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.34079801 3.34524638 3.344733 ] Fitting Results: (array([ 3.3415496 , 0.99738858, -66.91136267]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([2.888341049538553, 2.8883410495207116]) list([2.8883410495307067]) list([2.8883410495062964]) list([2.8883410495104944]) list([2.888341049513198])] Formation Energy Fits By Size: [list([2.5876274699819297, 2.5881716721552515]) list([2.5878668160921396]) list([2.5886113586793895]) list([2.5884833083048546]) list([2.5884008099124363])] Relaxation Volume Fits By Size: [list([3.349913519025886, 3.3440277973098165]) list([3.3473249137839653]) list([3.339272445989545]) list([3.3406573520173195]) list([3.3415495986925214])] [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" 2.8883410495207116 "source-unit" "eV" "source-std-uncert-value" 8.594983182774861e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-b" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-c" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8883410495316113 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.03979843855 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03979843855 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03979843855 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 2.5881716721552515 "source-unit" "eV" "source-std-uncert-value" 0.0004480084966826274 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-b" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-c" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8883410495316113 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.03979843855 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03979843855 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03979843855 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.3440277973098165 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012760424545378585 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-b" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-c" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } ]