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_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_003 [4.032082498073578] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.12832999 0. 0. ] [ 0. 16.12832999 0. ] [ 0. 0. 16.12832999]] Unrelaxed Cell Vector: [16.12832999229431, 0.0, 16.12832999229431, 0.0, 0.0, 16.12832999229431] Unrelaxed Cell Energy: -860.1600002821548 Energy of Unrelaxed Cell With Vacancy: -860.1600002821548 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:41:05 -856.018521 0.230871 FIRE: 1 16:41:05 -856.025876 0.219445 FIRE: 2 16:41:05 -856.039100 0.197178 FIRE: 3 16:41:05 -856.055556 0.165231 FIRE: 4 16:41:05 -856.072060 0.125349 FIRE: 5 16:41:05 -856.085629 0.079901 FIRE: 6 16:41:05 -856.094231 0.042945 FIRE: 7 16:41:05 -856.097503 0.041716 FIRE: 8 16:41:05 -856.096707 0.052701 FIRE: 9 16:41:05 -856.096969 0.051584 FIRE: 10 16:41:05 -856.097474 0.049370 FIRE: 11 16:41:05 -856.098184 0.046105 FIRE: 12 16:41:05 -856.099044 0.041856 FIRE: 13 16:41:05 -856.099990 0.036712 FIRE: 14 16:41:05 -856.100953 0.030782 FIRE: 15 16:41:05 -856.101863 0.024201 FIRE: 16 16:41:05 -856.102734 0.016364 FIRE: 17 16:41:05 -856.103455 0.010165 FIRE: 18 16:41:05 -856.103909 0.006977 FIRE: 19 16:41:05 -856.104029 0.012415 FIRE: 20 16:41:05 -856.104038 0.012301 FIRE: 21 16:41:05 -856.104056 0.012075 FIRE: 22 16:41:05 -856.104081 0.011739 FIRE: 23 16:41:05 -856.104114 0.011297 FIRE: 24 16:41:05 -856.104153 0.010754 FIRE: 25 16:41:05 -856.104198 0.010118 FIRE: 26 16:41:05 -856.104245 0.009397 FIRE: 27 16:41:05 -856.104300 0.008512 FIRE: 28 16:41:05 -856.104362 0.007445 FIRE: 29 16:41:05 -856.104428 0.006187 FIRE: 30 16:41:05 -856.104496 0.004740 FIRE: 31 16:41:05 -856.104563 0.003385 FIRE: 32 16:41:05 -856.104625 0.003899 FIRE: 33 16:41:05 -856.104683 0.004248 FIRE: 34 16:41:05 -856.104736 0.004316 FIRE: 35 16:41:05 -856.104788 0.004248 FIRE: 36 16:41:05 -856.104839 0.003692 FIRE: 37 16:41:05 -856.104882 0.002799 FIRE: 38 16:41:05 -856.104903 0.001786 FIRE: 39 16:41:05 -856.104903 0.001745 FIRE: 40 16:41:05 -856.104904 0.001664 FIRE: 41 16:41:05 -856.104905 0.001545 FIRE: 42 16:41:05 -856.104907 0.001392 FIRE: 43 16:41:05 -856.104908 0.001208 FIRE: 44 16:41:05 -856.104910 0.000999 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692439 Iterations: 288 Function evaluations: 542 Current VFE: 0.6924385128401127 Energy of Supercell: -860.1600002821548 Unrelaxed Cell Volume: 4195.350039667932 Current Relaxed Cell Volume: 4188.708513576017 Current Relaxation Volume: 6.641526091914784 Current Cell: [[ 1.61198168e+01 0.00000000e+00 0.00000000e+00] [ 1.45600599e-04 1.61198135e+01 0.00000000e+00] [-3.56722143e-05 -5.38490467e-06 1.61198140e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:41:08 -856.107562 0.000654 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692438 Iterations: 257 Function evaluations: 482 Step Time Energy fmax FIRE: 0 16:41:14 -856.107562 0.000654 FIRE: 1 16:41:14 -856.107562 0.000625 FIRE: 2 16:41:14 -856.107563 0.000571 FIRE: 3 16:41:14 -856.107563 0.000493 FIRE: 4 16:41:14 -856.107564 0.000400 FIRE: 5 16:41:14 -856.107564 0.000336 FIRE: 6 16:41:14 -856.107565 0.000258 FIRE: 7 16:41:14 -856.107565 0.000168 FIRE: 8 16:41:14 -856.107565 0.000249 FIRE: 9 16:41:14 -856.107565 0.000317 FIRE: 10 16:41:14 -856.107565 0.000311 FIRE: 11 16:41:14 -856.107565 0.000299 FIRE: 12 16:41:14 -856.107565 0.000282 FIRE: 13 16:41:14 -856.107565 0.000260 FIRE: 14 16:41:14 -856.107565 0.000233 FIRE: 15 16:41:14 -856.107565 0.000202 FIRE: 16 16:41:14 -856.107565 0.000168 FIRE: 17 16:41:14 -856.107565 0.000128 FIRE: 18 16:41:14 -856.107566 0.000082 FIRE: 19 16:41:14 -856.107566 0.000050 FIRE: 20 16:41:14 -856.107566 0.000055 Optimization terminated successfully. Current function value: 0.692435 Iterations: 312 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6924347447713899 Vacancy Formation Energy (unrelaxed): 0.7814797675684986 Unrelaxed Cell Volume: 4195.350039667932 Relaxed Cell Volume: 4188.708513576017 Relaxation Volume: 6.641526091914784 Relaxed Cell Vector: [16.11981305372413, -1.1033572840201659e-07, 16.11981297765147, -2.3786446927236832e-06, -1.5929272006019362e-05, 16.119812464458647] Unrelaxed Cell Vector: [16.12832999229431, 0.0, 16.12832999229431, 0.0, 0.0, 16.12832999229431] Relaxed Cell: [[ 1.61198131e+01 0.00000000e+00 0.00000000e+00] [-1.10335728e-07 1.61198130e+01 0.00000000e+00] [-2.37864469e-06 -1.59292720e-05 1.61198125e+01]] Unrelaxed Cell: [[16.12832999 0. 0. ] [ 0. 16.12832999 0. ] [ 0. 0. 16.12832999]] Supercell Size: 5 Unrelaxed Cell: [[20.16041249 0. 0. ] [ 0. 20.16041249 0. ] [ 0. 0. 20.16041249]] Unrelaxed Cell Vector: [20.16041249036789, 0.0, 20.16041249036789, 0.0, 0.0, 20.16041249036789] Unrelaxed Cell Energy: -1680.0000005514692 Energy of Unrelaxed Cell With Vacancy: -1680.0000005514692 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:41:17 -1675.858521 0.230871 FIRE: 1 16:41:18 -1675.865876 0.219446 FIRE: 2 16:41:18 -1675.879101 0.197180 FIRE: 3 16:41:18 -1675.895560 0.165236 FIRE: 4 16:41:18 -1675.912072 0.125359 FIRE: 5 16:41:18 -1675.925655 0.079919 FIRE: 6 16:41:18 -1675.934284 0.042992 FIRE: 7 16:41:18 -1675.937604 0.041810 FIRE: 8 16:41:18 -1675.936889 0.052632 FIRE: 9 16:41:18 -1675.937155 0.051512 FIRE: 10 16:41:18 -1675.937667 0.049296 FIRE: 11 16:41:18 -1675.938386 0.046028 FIRE: 12 16:41:18 -1675.939260 0.041774 FIRE: 13 16:41:18 -1675.940222 0.036624 FIRE: 14 16:41:18 -1675.941205 0.030689 FIRE: 15 16:41:18 -1675.942138 0.024106 FIRE: 16 16:41:18 -1675.943038 0.016272 FIRE: 17 16:41:18 -1675.943798 0.010483 FIRE: 18 16:41:18 -1675.944304 0.007277 FIRE: 19 16:41:18 -1675.944492 0.012446 FIRE: 20 16:41:18 -1675.944502 0.012334 FIRE: 21 16:41:18 -1675.944522 0.012111 FIRE: 22 16:41:18 -1675.944552 0.011781 FIRE: 23 16:41:18 -1675.944590 0.011347 FIRE: 24 16:41:18 -1675.944636 0.010815 FIRE: 25 16:41:18 -1675.944688 0.010191 FIRE: 26 16:41:18 -1675.944744 0.009485 FIRE: 27 16:41:18 -1675.944810 0.008619 FIRE: 28 16:41:18 -1675.944886 0.007579 FIRE: 29 16:41:18 -1675.944970 0.006354 FIRE: 30 16:41:18 -1675.945060 0.004952 FIRE: 31 16:41:18 -1675.945154 0.003816 FIRE: 32 16:41:18 -1675.945249 0.004336 FIRE: 33 16:41:18 -1675.945344 0.004704 FIRE: 34 16:41:18 -1675.945442 0.004808 FIRE: 35 16:41:18 -1675.945543 0.004590 FIRE: 36 16:41:18 -1675.945647 0.004072 FIRE: 37 16:41:18 -1675.945747 0.002894 FIRE: 38 16:41:18 -1675.945821 0.001388 FIRE: 39 16:41:18 -1675.945848 0.001456 FIRE: 40 16:41:18 -1675.945849 0.001419 FIRE: 41 16:41:18 -1675.945851 0.001346 FIRE: 42 16:41:18 -1675.945854 0.001241 FIRE: 43 16:41:18 -1675.945857 0.001113 FIRE: 44 16:41:18 -1675.945860 0.000969 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692788 Iterations: 275 Function evaluations: 527 Current VFE: 0.6927882304412378 Energy of Supercell: -1680.0000005514692 Unrelaxed Cell Volume: 8194.043046226436 Current Relaxed Cell Volume: 8187.414236232095 Current Relaxation Volume: 6.628809994340372 Current Cell: [[2.01549747e+01 0.00000000e+00 0.00000000e+00] [2.18490141e-05 2.01549745e+01 0.00000000e+00] [1.74700149e-05 1.15560594e-04 2.01549745e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:41:23 -1675.947212 0.001063 FIRE: 1 16:41:23 -1675.947214 0.001012 FIRE: 2 16:41:23 -1675.947216 0.000915 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692785 Iterations: 184 Function evaluations: 387 Current VFE: 0.6927847502852273 Energy of Supercell: -1680.0000005514692 Unrelaxed Cell Volume: 8194.043046226436 Current Relaxed Cell Volume: 8187.413715784056 Current Relaxation Volume: 6.629330442379796 Current Cell: [[2.01549745e+01 0.00000000e+00 0.00000000e+00] [2.38640923e-05 2.01549745e+01 0.00000000e+00] [2.79700161e-05 3.38418249e-06 2.01549735e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:41:27 -1675.947216 0.000915 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692785 Iterations: 194 Function evaluations: 394 Step Time Energy fmax FIRE: 0 16:41:32 -1675.947216 0.000915 FIRE: 1 16:41:32 -1675.947217 0.000874 FIRE: 2 16:41:32 -1675.947219 0.000795 FIRE: 3 16:41:32 -1675.947221 0.000704 FIRE: 4 16:41:32 -1675.947224 0.000643 FIRE: 5 16:41:32 -1675.947227 0.000569 FIRE: 6 16:41:32 -1675.947230 0.000484 FIRE: 7 16:41:32 -1675.947232 0.000391 FIRE: 8 16:41:32 -1675.947235 0.000380 FIRE: 9 16:41:32 -1675.947236 0.000338 FIRE: 10 16:41:32 -1675.947237 0.000194 FIRE: 11 16:41:32 -1675.947237 0.000229 FIRE: 12 16:41:32 -1675.947237 0.000225 FIRE: 13 16:41:32 -1675.947237 0.000218 FIRE: 14 16:41:32 -1675.947237 0.000207 FIRE: 15 16:41:32 -1675.947238 0.000193 FIRE: 16 16:41:32 -1675.947238 0.000176 FIRE: 17 16:41:32 -1675.947238 0.000158 FIRE: 18 16:41:32 -1675.947238 0.000145 FIRE: 19 16:41:32 -1675.947238 0.000136 FIRE: 20 16:41:32 -1675.947238 0.000122 Optimization terminated successfully. Current function value: 0.692762 Iterations: 250 Function evaluations: 532 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.6927624719569394 Vacancy Formation Energy (unrelaxed): 0.7814797675707723 Unrelaxed Cell Volume: 8194.043046226436 Relaxed Cell Volume: 8187.413715784056 Relaxation Volume: 6.629330442379796 Relaxed Cell Vector: [20.154971878996427, -1.6695087395502969e-06, 20.154971937195047, 1.4207019213959272e-06, 6.847970386272397e-06, 20.154971992015636] Unrelaxed Cell Vector: [20.16041249036789, 0.0, 20.16041249036789, 0.0, 0.0, 20.16041249036789] Relaxed Cell: [[ 2.01549719e+01 0.00000000e+00 0.00000000e+00] [-1.66950874e-06 2.01549719e+01 0.00000000e+00] [ 1.42070192e-06 6.84797039e-06 2.01549720e+01]] Unrelaxed Cell: [[20.16041249 0. 0. ] [ 0. 20.16041249 0. ] [ 0. 0. 20.16041249]] Supercell Size: 6 Unrelaxed Cell: [[24.19249499 0. 0. ] [ 0. 24.19249499 0. ] [ 0. 0. 24.19249499]] Unrelaxed Cell Vector: [24.192494988441467, 0.0, 24.192494988441467, 0.0, 0.0, 24.192494988441467] Unrelaxed Cell Energy: -2903.0400009526916 Energy of Unrelaxed Cell With Vacancy: -2903.0400009526916 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:41:38 -2898.898521 0.230871 FIRE: 1 16:41:38 -2898.905877 0.219446 FIRE: 2 16:41:38 -2898.919101 0.197180 FIRE: 3 16:41:38 -2898.935560 0.165236 FIRE: 4 16:41:38 -2898.952072 0.125359 FIRE: 5 16:41:38 -2898.965656 0.079919 FIRE: 6 16:41:38 -2898.974286 0.042994 FIRE: 7 16:41:38 -2898.977608 0.041814 FIRE: 8 16:41:38 -2898.976900 0.052630 FIRE: 9 16:41:38 -2898.977167 0.051511 FIRE: 10 16:41:38 -2898.977679 0.049294 FIRE: 11 16:41:38 -2898.978400 0.046025 FIRE: 12 16:41:38 -2898.979275 0.041771 FIRE: 13 16:41:38 -2898.980240 0.036621 FIRE: 14 16:41:38 -2898.981225 0.030686 FIRE: 15 16:41:38 -2898.982162 0.024103 FIRE: 16 16:41:38 -2898.983067 0.016271 FIRE: 17 16:41:38 -2898.983834 0.010509 FIRE: 18 16:41:38 -2898.984349 0.007323 FIRE: 19 16:41:38 -2898.984552 0.012431 FIRE: 20 16:41:38 -2898.984562 0.012319 FIRE: 21 16:41:38 -2898.984584 0.012098 FIRE: 22 16:41:38 -2898.984614 0.011769 FIRE: 23 16:41:38 -2898.984654 0.011336 FIRE: 24 16:41:38 -2898.984702 0.010806 FIRE: 25 16:41:38 -2898.984756 0.010185 FIRE: 26 16:41:38 -2898.984815 0.009482 FIRE: 27 16:41:38 -2898.984885 0.008621 FIRE: 28 16:41:38 -2898.984966 0.007586 FIRE: 29 16:41:38 -2898.985055 0.006370 FIRE: 30 16:41:38 -2898.985153 0.004978 FIRE: 31 16:41:38 -2898.985256 0.003873 FIRE: 32 16:41:38 -2898.985363 0.004398 FIRE: 33 16:41:38 -2898.985474 0.004778 FIRE: 34 16:41:38 -2898.985589 0.004902 FIRE: 35 16:41:38 -2898.985713 0.004685 FIRE: 36 16:41:38 -2898.985844 0.004200 FIRE: 37 16:41:38 -2898.985974 0.003060 FIRE: 38 16:41:38 -2898.986084 0.001351 FIRE: 39 16:41:38 -2898.986149 0.001539 FIRE: 40 16:41:38 -2898.986164 0.002786 FIRE: 41 16:41:38 -2898.986167 0.002700 FIRE: 42 16:41:38 -2898.986173 0.002531 FIRE: 43 16:41:38 -2898.986180 0.002286 FIRE: 44 16:41:38 -2898.986188 0.001976 FIRE: 45 16:41:38 -2898.986197 0.001616 FIRE: 46 16:41:38 -2898.986205 0.001223 FIRE: 47 16:41:38 -2898.986212 0.000821 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693007 Iterations: 248 Function evaluations: 498 Current VFE: 0.6930068595952434 Energy of Supercell: -2903.0400009526916 Unrelaxed Cell Volume: 14159.306383879268 Current Relaxed Cell Volume: 14152.68011859988 Current Relaxation Volume: 6.626265279388463 Current Cell: [[2.41887218e+01 0.00000000e+00 0.00000000e+00] [1.61505334e-05 2.41887203e+01 0.00000000e+00] [7.42628148e-06 9.26146001e-05 2.41887195e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:41:46 -2898.986994 0.000876 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693007 Iterations: 180 Function evaluations: 380 Step Time Energy fmax FIRE: 0 16:41:53 -2898.986994 0.000876 FIRE: 1 16:41:53 -2898.986995 0.000852 FIRE: 2 16:41:53 -2898.986998 0.000803 FIRE: 3 16:41:53 -2898.987001 0.000732 FIRE: 4 16:41:53 -2898.987005 0.000643 FIRE: 5 16:41:53 -2898.987009 0.000538 FIRE: 6 16:41:53 -2898.987014 0.000422 FIRE: 7 16:41:53 -2898.987019 0.000336 FIRE: 8 16:41:53 -2898.987024 0.000298 FIRE: 9 16:41:53 -2898.987028 0.000254 FIRE: 10 16:41:53 -2898.987032 0.000200 FIRE: 11 16:41:53 -2898.987035 0.000219 FIRE: 12 16:41:53 -2898.987036 0.000290 FIRE: 13 16:41:53 -2898.987036 0.000287 FIRE: 14 16:41:53 -2898.987036 0.000281 FIRE: 15 16:41:53 -2898.987036 0.000272 FIRE: 16 16:41:53 -2898.987036 0.000259 FIRE: 17 16:41:53 -2898.987036 0.000244 FIRE: 18 16:41:53 -2898.987037 0.000227 FIRE: 19 16:41:53 -2898.987037 0.000206 FIRE: 20 16:41:53 -2898.987037 0.000181 Optimization terminated successfully. Current function value: 0.692964 Iterations: 193 Function evaluations: 460 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6929639551935907 Vacancy Formation Energy (unrelaxed): 0.7814797675655427 Unrelaxed Cell Volume: 14159.306383879268 Relaxed Cell Volume: 14152.68011859988 Relaxation Volume: 6.626265279388463 Relaxed Cell Vector: [24.188720246306342, 1.623354258071421e-05, 24.188719010231146, 1.1393641771330774e-05, 2.8653673654761166e-07, 24.18871924615806] Unrelaxed Cell Vector: [24.192494988441467, 0.0, 24.192494988441467, 0.0, 0.0, 24.192494988441467] Relaxed Cell: [[2.41887202e+01 0.00000000e+00 0.00000000e+00] [1.62335426e-05 2.41887190e+01 0.00000000e+00] [1.13936418e-05 2.86536737e-07 2.41887192e+01]] Unrelaxed Cell: [[24.19249499 0. 0. ] [ 0. 24.19249499 0. ] [ 0. 0. 24.19249499]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7814797675684986, 0.7814797675707723, 0.7814797675655427] Formation Energy By Size: [0.6924347447713899, 0.6927624719569394, 0.6929639551935907] Relaxation Volume By Size: [6.641526091914784, 6.629330442379796, 6.626265279388463] [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: [0.78147977 0.78147977] Fitting Results: (array([ 7.81479768e-01, -2.98183726e-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: [0.69243474 0.69276247] Fitting Results: (array([ 0.69310632, -0.04298061]), 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: [6.64152609 6.62933044] Fitting Results: (array([6.61653501, 1.59942945]), 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: [0.78147977 0.78147977] Fitting Results: (array([7.81479768e-01, 1.55161195e-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: [0.69276247 0.69296396] Fitting Results: (array([ 0.69324072, -0.05978074]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.62933044 6.62626528] Fitting Results: (array([6.62205489, 0.90944396]), 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: [0.78147977 0.78147977 0.78147977] Fitting Results: (array([7.81479768e-01, 1.72220852e-10]), array([1.1869506e-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: [0.69243474 0.69276247 0.69296396] Fitting Results: (array([ 0.69316543, -0.04725285]), array([9.79032739e-10]), 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: [6.64152609 6.62933044 6.62626528] Fitting Results: (array([6.61896271, 1.42396756]), array([1.65139909e-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: [0.78147977 0.78147977 0.78147977] Fitting Results: (array([ 7.81479768e-01, 9.57443202e-09, -3.26411741e-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: [0.69243474 0.69276247 0.69296396] Fitting Results: (array([ 0.69334931, -0.13264389, 0.29644768]), 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: [6.64152609 6.62933044 6.62626528] Fitting Results: (array([ 6.62651466, -2.0830642 , 12.17518225]), 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: [0.78147977 0.78147977 0.78147977] Fitting Results: (array([ 7.81479768e-01, 5.13475878e-09, -6.30955916e-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: [0.69243474 0.69276247 0.69296396] Fitting Results: (array([ 0.69331768, -0.0923227 , 0.5730352 ]), 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: [6.64152609 6.62933044 6.62626528] Fitting Results: (array([ 6.62521584, -0.42706277, 23.53470261]), 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: [0.78147977 0.78147977 0.78147977] Fitting Results: (array([ 7.81479768e-01, 3.67640344e-09, -1.68236565e-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: [0.69243474 0.69276247 0.69296396] Fitting Results: (array([ 0.69329731, -0.0790779 , 1.52792725]), 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: [6.64152609 6.62933044 6.62626528] Fitting Results: (array([ 6.62437905, 0.11690485, 62.7523639 ]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.7814797675731573, 0.7814797675583594], [0.781479767566649], [0.781479767546403], [0.7814797675498852], [0.7814797675521282]] Formation Energy Fits By Size: [[0.6931063168729253, 0.6932407178812985], [0.6931654279168343], [0.6933493067754806], [0.6933176823162192], [0.6932973077795603]] Relaxation Volume Fits By Size: [[6.616535006802102, 6.622054890664104], [6.618962712526103], [6.626514664380425], [6.625215839732938], [6.624379052290208]] [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" 0.7814797675583594 "source-unit" "eV" "source-std-uncert-value" 4.2904401652778536e-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" 4.032082498073578 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082498073578 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082498073578 "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" 3.3600000011022133 "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" 4.032082498073578 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082498073578 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082498073578 "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" 0.6932407178812985 "source-unit" "eV" "source-std-uncert-value" 0.00011675759341845937 } "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" 4.032082498073578 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082498073578 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082498073578 "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" 3.3600000011022133 "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" 4.032082498073578 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082498073578 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082498073578 "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" 6.622054890664104 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0048154057725282445 } "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" 4.032082498073578 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082498073578 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082498073578 "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" ] } } ]