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 EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004 [4.05001024902] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.200041 0. 0. ] [ 0. 16.200041 0. ] [ 0. 0. 16.200041]] Unrelaxed Cell Vector: [16.20004099608, 0.0, 16.20004099608, 0.0, 0.0, 16.20004099608] Unrelaxed Cell Energy: -867.840494803 Energy of Unrelaxed Cell With Vacancy: -867.840494803 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:48:36 -863.550301 0.0796 FIRE: 1 10:48:36 -863.551114 0.0766 FIRE: 2 10:48:36 -863.552624 0.0706 FIRE: 3 10:48:36 -863.554621 0.0620 FIRE: 4 10:48:36 -863.556833 0.0511 FIRE: 5 10:48:36 -863.558978 0.0385 FIRE: 6 10:48:36 -863.560808 0.0249 FIRE: 7 10:48:36 -863.562159 0.0154 FIRE: 8 10:48:36 -863.563044 0.0140 FIRE: 9 10:48:36 -863.563400 0.0152 FIRE: 10 10:48:36 -863.563430 0.0148 FIRE: 11 10:48:36 -863.563489 0.0142 FIRE: 12 10:48:36 -863.563571 0.0132 FIRE: 13 10:48:36 -863.563673 0.0119 FIRE: 14 10:48:36 -863.563787 0.0103 FIRE: 15 10:48:36 -863.563908 0.0085 FIRE: 16 10:48:36 -863.564027 0.0065 FIRE: 17 10:48:36 -863.564150 0.0051 FIRE: 18 10:48:36 -863.564267 0.0048 FIRE: 19 10:48:36 -863.564368 0.0044 FIRE: 20 10:48:36 -863.564443 0.0043 FIRE: 21 10:48:36 -863.564492 0.0067 FIRE: 22 10:48:36 -863.564522 0.0084 FIRE: 23 10:48:36 -863.564544 0.0089 FIRE: 24 10:48:36 -863.564568 0.0081 FIRE: 25 10:48:36 -863.564590 0.0060 FIRE: 26 10:48:36 -863.564595 0.0058 FIRE: 27 10:48:36 -863.564603 0.0056 FIRE: 28 10:48:36 -863.564615 0.0051 FIRE: 29 10:48:36 -863.564629 0.0046 FIRE: 30 10:48:36 -863.564643 0.0039 FIRE: 31 10:48:36 -863.564658 0.0032 FIRE: 32 10:48:36 -863.564671 0.0024 FIRE: 33 10:48:36 -863.564682 0.0014 FIRE: 34 10:48:36 -863.564689 0.0007 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885186 Iterations: 362 Function evaluations: 669 Current VFE: 0.885186023997 Energy of Supercell: -867.840494803 Unrelaxed Cell Volume: 4251.56027712 Current Relaxed Cell Volume: 4248.24451688 Current Relaxation Volume: 3.31576023301 Current Cell: [[1.61958294e+01 0.00000000e+00 0.00000000e+00] [1.68882802e-05 1.61958306e+01 0.00000000e+00] [1.01981068e-05 3.42840602e-05 1.61958255e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:48:43 -863.565307 0.0012 FIRE: 1 10:48:43 -863.565307 0.0012 FIRE: 2 10:48:43 -863.565308 0.0010 FIRE: 3 10:48:43 -863.565309 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885184 Iterations: 222 Function evaluations: 447 Current VFE: 0.885183986687 Energy of Supercell: -867.840494803 Unrelaxed Cell Volume: 4251.56027712 Current Relaxed Cell Volume: 4248.24196656 Current Relaxation Volume: 3.31831055344 Current Cell: [[1.61958269e+01 0.00000000e+00 0.00000000e+00] [1.56700263e-05 1.61958235e+01 0.00000000e+00] [1.00457346e-05 1.37849862e-06 1.61958253e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 10:48:47 -863.565309 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885184 Iterations: 197 Function evaluations: 410 Step Time Energy fmax FIRE: 0 10:48:52 -863.565309 0.0009 FIRE: 1 10:48:52 -863.565309 0.0008 FIRE: 2 10:48:52 -863.565310 0.0008 FIRE: 3 10:48:52 -863.565310 0.0007 FIRE: 4 10:48:52 -863.565311 0.0005 FIRE: 5 10:48:52 -863.565311 0.0003 FIRE: 6 10:48:52 -863.565312 0.0002 FIRE: 7 10:48:52 -863.565312 0.0001 FIRE: 8 10:48:52 -863.565312 0.0002 FIRE: 9 10:48:52 -863.565312 0.0003 FIRE: 10 10:48:52 -863.565312 0.0003 FIRE: 11 10:48:52 -863.565312 0.0003 FIRE: 12 10:48:52 -863.565312 0.0003 FIRE: 13 10:48:52 -863.565312 0.0003 FIRE: 14 10:48:52 -863.565313 0.0002 FIRE: 15 10:48:52 -863.565313 0.0002 FIRE: 16 10:48:52 -863.565313 0.0002 FIRE: 17 10:48:52 -863.565313 0.0002 FIRE: 18 10:48:52 -863.565313 0.0001 FIRE: 19 10:48:52 -863.565313 0.0001 Optimization terminated successfully. Current function value: 0.885180 Iterations: 193 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.885180215115 Vacancy Formation Energy (unrelaxed): 0.900191736323 Unrelaxed Cell Volume: 4251.56027712 Relaxed Cell Volume: 4248.24196656 Relaxation Volume: 3.31831055344 Relaxed Cell Vector: [16.195818307977675, 1.5540860919954477e-05, 16.19581894015281, 1.0056901577406112e-05, 1.4191706030497552e-06, 16.195818606448007] Unrelaxed Cell Vector: [16.20004099608, 0.0, 16.20004099608, 0.0, 0.0, 16.20004099608] Relaxed Cell: [[1.61958183e+01 0.00000000e+00 0.00000000e+00] [1.55408609e-05 1.61958189e+01 0.00000000e+00] [1.00569016e-05 1.41917060e-06 1.61958186e+01]] Unrelaxed Cell: [[16.200041 0. 0. ] [ 0. 16.200041 0. ] [ 0. 0. 16.200041]] Supercell Size: 5 Unrelaxed Cell: [[20.25005125 0. 0. ] [ 0. 20.25005125 0. ] [ 0. 0. 20.25005125]] Unrelaxed Cell Vector: [20.250051245099996, 0.0, 20.250051245099996, 0.0, 0.0, 20.250051245099996] Unrelaxed Cell Energy: -1695.00096641 Energy of Unrelaxed Cell With Vacancy: -1695.00096641 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:48:56 -1690.710773 0.0796 FIRE: 1 10:48:56 -1690.711586 0.0766 FIRE: 2 10:48:56 -1690.713096 0.0706 FIRE: 3 10:48:56 -1690.715093 0.0620 FIRE: 4 10:48:56 -1690.717305 0.0511 FIRE: 5 10:48:56 -1690.719450 0.0385 FIRE: 6 10:48:56 -1690.721279 0.0249 FIRE: 7 10:48:56 -1690.722631 0.0154 FIRE: 8 10:48:56 -1690.723517 0.0140 FIRE: 9 10:48:56 -1690.723875 0.0152 FIRE: 10 10:48:56 -1690.723905 0.0148 FIRE: 11 10:48:56 -1690.723964 0.0142 FIRE: 12 10:48:56 -1690.724047 0.0132 FIRE: 13 10:48:56 -1690.724150 0.0119 FIRE: 14 10:48:56 -1690.724265 0.0103 FIRE: 15 10:48:56 -1690.724387 0.0085 FIRE: 16 10:48:56 -1690.724509 0.0065 FIRE: 17 10:48:56 -1690.724635 0.0052 FIRE: 18 10:48:56 -1690.724758 0.0049 FIRE: 19 10:48:56 -1690.724867 0.0045 FIRE: 20 10:48:56 -1690.724955 0.0042 FIRE: 21 10:48:56 -1690.725024 0.0067 FIRE: 22 10:48:56 -1690.725081 0.0084 FIRE: 23 10:48:56 -1690.725140 0.0091 FIRE: 24 10:48:56 -1690.725208 0.0084 FIRE: 25 10:48:56 -1690.725281 0.0063 FIRE: 26 10:48:56 -1690.725335 0.0029 FIRE: 27 10:48:56 -1690.725344 0.0022 FIRE: 28 10:48:56 -1690.725348 0.0021 FIRE: 29 10:48:56 -1690.725353 0.0020 FIRE: 30 10:48:56 -1690.725361 0.0018 FIRE: 31 10:48:56 -1690.725370 0.0016 FIRE: 32 10:48:56 -1690.725379 0.0014 FIRE: 33 10:48:56 -1690.725387 0.0011 FIRE: 34 10:48:56 -1690.725393 0.0008 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885253 Iterations: 383 Function evaluations: 693 Current VFE: 0.885253405932 Energy of Supercell: -1695.00096641 Unrelaxed Cell Volume: 8303.82866624 Current Relaxed Cell Volume: 8300.50744699 Current Relaxation Volume: 3.32121925394 Current Cell: [[ 2.02473518e+01 0.00000000e+00 0.00000000e+00] [ 2.88393870e-05 2.02473514e+01 0.00000000e+00] [ 2.26980507e-05 -4.04525766e-06 2.02473502e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:49:09 -1690.725711 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885253 Iterations: 215 Function evaluations: 429 Step Time Energy fmax FIRE: 0 10:49:17 -1690.725711 0.0008 FIRE: 1 10:49:17 -1690.725712 0.0008 FIRE: 2 10:49:17 -1690.725713 0.0008 FIRE: 3 10:49:17 -1690.725715 0.0007 FIRE: 4 10:49:17 -1690.725717 0.0007 FIRE: 5 10:49:17 -1690.725719 0.0006 FIRE: 6 10:49:17 -1690.725721 0.0005 FIRE: 7 10:49:17 -1690.725723 0.0004 FIRE: 8 10:49:17 -1690.725724 0.0004 FIRE: 9 10:49:17 -1690.725726 0.0005 FIRE: 10 10:49:17 -1690.725726 0.0005 FIRE: 11 10:49:17 -1690.725727 0.0003 FIRE: 12 10:49:17 -1690.725727 0.0003 FIRE: 13 10:49:17 -1690.725727 0.0003 FIRE: 14 10:49:17 -1690.725727 0.0003 FIRE: 15 10:49:17 -1690.725727 0.0003 FIRE: 16 10:49:17 -1690.725727 0.0002 FIRE: 17 10:49:17 -1690.725727 0.0002 FIRE: 18 10:49:17 -1690.725727 0.0002 FIRE: 19 10:49:17 -1690.725727 0.0001 Optimization terminated successfully. Current function value: 0.885237 Iterations: 247 Function evaluations: 532 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.885237042707 Vacancy Formation Energy (unrelaxed): 0.900191736319 Unrelaxed Cell Volume: 8303.82866624 Relaxed Cell Volume: 8300.50744699 Relaxation Volume: 3.32121925394 Relaxed Cell Vector: [20.2473516622818, -7.47491751833481e-07, 20.24734964256625, 2.06113727924141e-06, -8.888437435259322e-06, 20.24735213104062] Unrelaxed Cell Vector: [20.250051245099996, 0.0, 20.250051245099996, 0.0, 0.0, 20.250051245099996] Relaxed Cell: [[ 2.02473517e+01 0.00000000e+00 0.00000000e+00] [-7.47491752e-07 2.02473496e+01 0.00000000e+00] [ 2.06113728e-06 -8.88843744e-06 2.02473521e+01]] Unrelaxed Cell: [[20.25005125 0. 0. ] [ 0. 20.25005125 0. ] [ 0. 0. 20.25005125]] Supercell Size: 6 Unrelaxed Cell: [[24.30006149 0. 0. ] [ 0. 24.30006149 0. ] [ 0. 0. 24.30006149]] Unrelaxed Cell Vector: [24.300061494119998, 0.0, 24.300061494119998, 0.0, 0.0, 24.300061494119998] Unrelaxed Cell Energy: -2928.96166996 Energy of Unrelaxed Cell With Vacancy: -2928.96166996 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 10:49:26 -2924.671476 0.0796 FIRE: 1 10:49:26 -2924.672289 0.0766 FIRE: 2 10:49:26 -2924.673800 0.0706 FIRE: 3 10:49:26 -2924.675796 0.0620 FIRE: 4 10:49:26 -2924.678009 0.0511 FIRE: 5 10:49:26 -2924.680153 0.0385 FIRE: 6 10:49:26 -2924.681983 0.0249 FIRE: 7 10:49:26 -2924.683335 0.0154 FIRE: 8 10:49:26 -2924.684220 0.0140 FIRE: 9 10:49:26 -2924.684578 0.0152 FIRE: 10 10:49:26 -2924.684609 0.0148 FIRE: 11 10:49:26 -2924.684667 0.0142 FIRE: 12 10:49:26 -2924.684751 0.0132 FIRE: 13 10:49:26 -2924.684853 0.0119 FIRE: 14 10:49:26 -2924.684969 0.0103 FIRE: 15 10:49:26 -2924.685091 0.0085 FIRE: 16 10:49:26 -2924.685213 0.0065 FIRE: 17 10:49:26 -2924.685339 0.0052 FIRE: 18 10:49:26 -2924.685462 0.0049 FIRE: 19 10:49:26 -2924.685572 0.0045 FIRE: 20 10:49:26 -2924.685661 0.0042 FIRE: 21 10:49:26 -2924.685730 0.0067 FIRE: 22 10:49:26 -2924.685790 0.0084 FIRE: 23 10:49:26 -2924.685854 0.0091 FIRE: 24 10:49:26 -2924.685930 0.0084 FIRE: 25 10:49:26 -2924.686015 0.0063 FIRE: 26 10:49:26 -2924.686087 0.0030 FIRE: 27 10:49:26 -2924.686122 0.0022 FIRE: 28 10:49:26 -2924.686125 0.0021 FIRE: 29 10:49:26 -2924.686132 0.0020 FIRE: 30 10:49:26 -2924.686141 0.0018 FIRE: 31 10:49:26 -2924.686152 0.0015 FIRE: 32 10:49:26 -2924.686162 0.0012 FIRE: 33 10:49:26 -2924.686172 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885312 Iterations: 284 Function evaluations: 543 Current VFE: 0.885311841129 Energy of Supercell: -2928.96166996 Unrelaxed Cell Volume: 14349.0159353 Current Relaxed Cell Volume: 14345.6996335 Current Relaxation Volume: 3.3163017404 Current Cell: [[ 2.42981889e+01 0.00000000e+00 0.00000000e+00] [-7.62238837e-06 2.42981872e+01 0.00000000e+00] [ 4.83050018e-06 1.50329942e-05 2.42981918e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 10:49:38 -2924.686356 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885312 Iterations: 105 Function evaluations: 277 Step Time Energy fmax FIRE: 0 10:49:44 -2924.686356 0.0009 FIRE: 1 10:49:44 -2924.686358 0.0009 FIRE: 2 10:49:44 -2924.686360 0.0008 FIRE: 3 10:49:44 -2924.686364 0.0007 FIRE: 4 10:49:44 -2924.686368 0.0006 FIRE: 5 10:49:44 -2924.686373 0.0005 FIRE: 6 10:49:44 -2924.686378 0.0005 FIRE: 7 10:49:44 -2924.686382 0.0004 FIRE: 8 10:49:44 -2924.686387 0.0004 FIRE: 9 10:49:44 -2924.686391 0.0003 FIRE: 10 10:49:44 -2924.686394 0.0003 FIRE: 11 10:49:44 -2924.686396 0.0003 FIRE: 12 10:49:44 -2924.686397 0.0004 FIRE: 13 10:49:44 -2924.686397 0.0004 FIRE: 14 10:49:44 -2924.686397 0.0003 FIRE: 15 10:49:44 -2924.686397 0.0003 FIRE: 16 10:49:44 -2924.686397 0.0003 FIRE: 17 10:49:44 -2924.686398 0.0003 FIRE: 18 10:49:45 -2924.686398 0.0003 FIRE: 19 10:49:45 -2924.686398 0.0002 Optimization terminated successfully. Current function value: 0.885269 Iterations: 158 Function evaluations: 393 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.885269336659 Vacancy Formation Energy (unrelaxed): 0.900191736322 Unrelaxed Cell Volume: 14349.0159353 Relaxed Cell Volume: 14345.6996335 Relaxation Volume: 3.3163017404 Relaxed Cell Vector: [24.298188789552086, -7.647878088420292e-06, 24.29818752916926, 4.828123883490575e-06, 1.5038872323686052e-05, 24.29819171797934] Unrelaxed Cell Vector: [24.300061494119998, 0.0, 24.300061494119998, 0.0, 0.0, 24.300061494119998] Relaxed Cell: [[ 2.42981888e+01 0.00000000e+00 0.00000000e+00] [-7.64787809e-06 2.42981875e+01 0.00000000e+00] [ 4.82812388e-06 1.50388723e-05 2.42981917e+01]] Unrelaxed Cell: [[24.30006149 0. 0. ] [ 0. 24.30006149 0. ] [ 0. 0. 24.30006149]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9001917363227676, 0.9001917363189023, 0.9001917363216307] Formation Energy By Size: [0.885180215115497, 0.8852370427073311, 0.8852693366593485] Relaxation Volume By Size: [3.3183105534362767, 3.321219253935851, 3.3163017403967388] [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: [0.90019174 0.90019174] Fitting Results: (array([9.00191736e-01, 5.06939095e-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: [0.88518022 0.88523704] Fitting Results: (array([ 0.88529667, -0.0074528 ]), 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: [3.31831055 3.32121925] Fitting Results: (array([ 3.32427101, -0.38146892]), 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: [0.90019174 0.90019174] Fitting Results: (array([ 9.00191736e-01, -8.09556926e-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: [0.88523704 0.88526934] Fitting Results: (array([ 0.8853137 , -0.00958172]), 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: [3.32121925 3.31630174] Fitting Results: (array([3.30954691, 1.45904248]), 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: [0.90019174 0.90019174 0.90019174] Fitting Results: (array([9.00191736e-01, 1.72180218e-10]), array([6.01209684e-24]), 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: [0.88518022 0.88523704 0.88526934] Fitting Results: (array([ 0.88530416, -0.00799418]), array([1.57214313e-11]), 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: [3.31831055 3.32121925 3.31630174] Fitting Results: (array([3.31779519, 0.08656933]), array([1.17503055e-05]), 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: [0.90019174 0.90019174 0.90019174] Fitting Results: (array([ 9.00191736e-01, -6.51936878e-09, 2.32307074e-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: [0.88518022 0.88523704 0.88526934] Fitting Results: (array([ 0.88532746, -0.01881499, 0.03756605]), 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: [3.31831055 3.32121925 3.31630174] Fitting Results: (array([ 3.29765063, 9.44145011, -32.47685964]), 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: [0.90019174 0.90019174 0.90019174] Fitting Results: (array([ 9.00191736e-01, -3.35965554e-09, 4.49051011e-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: [0.88518022 0.88523704 0.88526934] Fitting Results: (array([ 0.88532345, -0.01370546, 0.0726154 ]), 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: [3.31831055 3.32121925 3.31630174] Fitting Results: (array([ 3.3011152 , 5.02412601, -62.77797063]), 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: [0.90019174 0.90019174 0.90019174] Fitting Results: (array([ 9.00191736e-01, -2.32174479e-09, 1.19733879e-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: [0.88518022 0.88523704 0.88526934] Fitting Results: (array([ 0.88532087, -0.01202707, 0.19361995]), 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: [3.31831055 3.32121925 3.31630174] Fitting Results: (array([ 3.3033473 , 3.57311199, -167.38966807]), 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([0.9001917363148462, 0.9001917363253789]) list([0.9001917363194785]) list([0.9001917363338886]) list([0.9001917363314103]) list([0.9001917363298131])] Formation Energy Fits By Size: [list([0.8852966650987629, 0.8853136964835482]) list([0.8853041556893922]) list([0.8853274569401295]) list([0.8853234494677096]) list([0.8853208675929312])] Relaxation Volume Fits By Size: [list([3.3242710052796642, 3.3095469141067495]) list([3.317795187796029]) list([3.297650628523332]) list([3.301115196439135]) list([3.3033472967707826])] [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" 0.9001917363253789 "source-unit" "eV" "source-std-uncert-value" 4.250446954756711e-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" 4.05001024902 "source-unit" "angstrom" } "host-b" { "source-value" 4.05001024902 "source-unit" "angstrom" } "host-c" { "source-value" 4.05001024902 "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" 3.3900019328237536 "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" 4.05001024902 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05001024902 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05001024902 "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" 0.8853136964835482 "source-unit" "eV" "source-std-uncert-value" 4.467639305993589e-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" 4.05001024902 "source-unit" "angstrom" } "host-b" { "source-value" 4.05001024902 "source-unit" "angstrom" } "host-c" { "source-value" 4.05001024902 "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" 3.3900019328237536 "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" 4.05001024902 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05001024902 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05001024902 "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" 3.3095469141067495 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011896592553837826 } "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" 4.05001024902 "source-unit" "angstrom" } "host-b" { "source-value" 4.05001024902 "source-unit" "angstrom" } "host-c" { "source-value" 4.05001024902 "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" ] } } ]