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_QuinticClampedSpline_Ercolessi_Adams_Al__MO_450093727396_001 [4.0320828557] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.12833142 0. 0. ] [ 0. 16.12833142 0. ] [ 0. 0. 16.12833142]] Unrelaxed Cell Vector: [16.1283314228, 0.0, 16.1283314228, 0.0, 0.0, 16.1283314228] Unrelaxed Cell Energy: -860.160000331 Energy of Unrelaxed Cell With Vacancy: -860.160000331 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:58:25 -856.018520 0.2309 FIRE: 1 15:58:25 -856.025875 0.2194 FIRE: 2 15:58:25 -856.039099 0.1972 FIRE: 3 15:58:25 -856.055555 0.1652 FIRE: 4 15:58:25 -856.072060 0.1254 FIRE: 5 15:58:25 -856.085628 0.0799 FIRE: 6 15:58:25 -856.094230 0.0429 FIRE: 7 15:58:25 -856.097502 0.0417 FIRE: 8 15:58:25 -856.096706 0.0527 FIRE: 9 15:58:25 -856.096969 0.0516 FIRE: 10 15:58:25 -856.097474 0.0494 FIRE: 11 15:58:25 -856.098183 0.0461 FIRE: 12 15:58:25 -856.099043 0.0418 FIRE: 13 15:58:25 -856.099989 0.0367 FIRE: 14 15:58:25 -856.100952 0.0308 FIRE: 15 15:58:25 -856.101862 0.0242 FIRE: 16 15:58:25 -856.102733 0.0164 FIRE: 17 15:58:26 -856.103454 0.0102 FIRE: 18 15:58:26 -856.103908 0.0070 FIRE: 19 15:58:26 -856.104028 0.0124 FIRE: 20 15:58:26 -856.104037 0.0123 FIRE: 21 15:58:26 -856.104055 0.0121 FIRE: 22 15:58:26 -856.104081 0.0117 FIRE: 23 15:58:26 -856.104114 0.0113 FIRE: 24 15:58:26 -856.104153 0.0107 FIRE: 25 15:58:26 -856.104197 0.0101 FIRE: 26 15:58:26 -856.104244 0.0094 FIRE: 27 15:58:26 -856.104299 0.0085 FIRE: 28 15:58:26 -856.104361 0.0074 FIRE: 29 15:58:26 -856.104427 0.0062 FIRE: 30 15:58:26 -856.104495 0.0047 FIRE: 31 15:58:26 -856.104562 0.0034 FIRE: 32 15:58:26 -856.104624 0.0039 FIRE: 33 15:58:26 -856.104682 0.0042 FIRE: 34 15:58:26 -856.104735 0.0043 FIRE: 35 15:58:26 -856.104787 0.0042 FIRE: 36 15:58:26 -856.104838 0.0037 FIRE: 37 15:58:26 -856.104881 0.0028 FIRE: 38 15:58:26 -856.104902 0.0018 FIRE: 39 15:58:26 -856.104902 0.0017 FIRE: 40 15:58:26 -856.104903 0.0017 FIRE: 41 15:58:26 -856.104904 0.0015 FIRE: 42 15:58:26 -856.104906 0.0014 FIRE: 43 15:58:26 -856.104907 0.0012 FIRE: 44 15:58:26 -856.104909 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692439 Iterations: 285 Function evaluations: 553 Current VFE: 0.692439128571 Energy of Supercell: -860.160000331 Unrelaxed Cell Volume: 4195.35115599 Current Relaxed Cell Volume: 4188.7088781 Current Relaxation Volume: 6.64227789181 Current Cell: [[ 1.61198148e+01 0.00000000e+00 0.00000000e+00] [ 3.20508319e-05 1.61198153e+01 0.00000000e+00] [-4.19086744e-05 1.14815618e-04 1.61198156e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:58:31 -856.107561 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692439 Iterations: 314 Function evaluations: 572 Step Time Energy fmax FIRE: 0 15:58:36 -856.107561 0.0007 FIRE: 1 15:58:36 -856.107561 0.0006 FIRE: 2 15:58:36 -856.107562 0.0006 FIRE: 3 15:58:36 -856.107563 0.0005 FIRE: 4 15:58:36 -856.107563 0.0004 FIRE: 5 15:58:36 -856.107564 0.0003 FIRE: 6 15:58:36 -856.107564 0.0003 FIRE: 7 15:58:36 -856.107565 0.0002 FIRE: 8 15:58:36 -856.107565 0.0002 FIRE: 9 15:58:36 -856.107565 0.0003 FIRE: 10 15:58:36 -856.107565 0.0003 FIRE: 11 15:58:36 -856.107565 0.0003 FIRE: 12 15:58:36 -856.107565 0.0003 FIRE: 13 15:58:36 -856.107565 0.0003 FIRE: 14 15:58:36 -856.107565 0.0002 FIRE: 15 15:58:36 -856.107565 0.0002 FIRE: 16 15:58:36 -856.107565 0.0002 FIRE: 17 15:58:36 -856.107565 0.0001 FIRE: 18 15:58:36 -856.107565 0.0001 FIRE: 19 15:58:36 -856.107565 0.0001 Optimization terminated successfully. Current function value: 0.692435 Iterations: 366 Function evaluations: 693 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.692435379828 Vacancy Formation Energy (unrelaxed): 0.781480477167 Unrelaxed Cell Volume: 4195.35115599 Relaxed Cell Volume: 4188.7088781 Relaxation Volume: 6.64227789181 Relaxed Cell Vector: [16.11981380877361, -5.34438259149864e-07, 16.11981423129211, 1.1845665141430727e-06, 2.8012024592658185e-06, 16.11981480177866] Unrelaxed Cell Vector: [16.1283314228, 0.0, 16.1283314228, 0.0, 0.0, 16.1283314228] Relaxed Cell: [[ 1.61198138e+01 0.00000000e+00 0.00000000e+00] [-5.34438259e-07 1.61198142e+01 0.00000000e+00] [ 1.18456651e-06 2.80120246e-06 1.61198148e+01]] Unrelaxed Cell: [[16.12833142 0. 0. ] [ 0. 16.12833142 0. ] [ 0. 0. 16.12833142]] Supercell Size: 5 Unrelaxed Cell: [[20.16041428 0. 0. ] [ 0. 20.16041428 0. ] [ 0. 0. 20.16041428]] Unrelaxed Cell Vector: [20.1604142785, 0.0, 20.1604142785, 0.0, 0.0, 20.1604142785] Unrelaxed Cell Energy: -1680.00000065 Energy of Unrelaxed Cell With Vacancy: -1680.00000065 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:58:43 -1675.858520 0.2309 FIRE: 1 15:58:43 -1675.865876 0.2194 FIRE: 2 15:58:43 -1675.879100 0.1972 FIRE: 3 15:58:43 -1675.895559 0.1652 FIRE: 4 15:58:43 -1675.912071 0.1254 FIRE: 5 15:58:43 -1675.925654 0.0799 FIRE: 6 15:58:43 -1675.934283 0.0430 FIRE: 7 15:58:43 -1675.937603 0.0418 FIRE: 8 15:58:43 -1675.936889 0.0526 FIRE: 9 15:58:43 -1675.937155 0.0515 FIRE: 10 15:58:43 -1675.937667 0.0493 FIRE: 11 15:58:43 -1675.938386 0.0460 FIRE: 12 15:58:43 -1675.939259 0.0418 FIRE: 13 15:58:43 -1675.940221 0.0366 FIRE: 14 15:58:43 -1675.941204 0.0307 FIRE: 15 15:58:43 -1675.942137 0.0241 FIRE: 16 15:58:43 -1675.943037 0.0163 FIRE: 17 15:58:43 -1675.943798 0.0105 FIRE: 18 15:58:43 -1675.944303 0.0073 FIRE: 19 15:58:43 -1675.944491 0.0124 FIRE: 20 15:58:43 -1675.944501 0.0123 FIRE: 21 15:58:43 -1675.944522 0.0121 FIRE: 22 15:58:43 -1675.944551 0.0118 FIRE: 23 15:58:43 -1675.944590 0.0113 FIRE: 24 15:58:43 -1675.944635 0.0108 FIRE: 25 15:58:43 -1675.944687 0.0102 FIRE: 26 15:58:43 -1675.944743 0.0095 FIRE: 27 15:58:43 -1675.944810 0.0086 FIRE: 28 15:58:43 -1675.944885 0.0076 FIRE: 29 15:58:43 -1675.944969 0.0064 FIRE: 30 15:58:43 -1675.945059 0.0049 FIRE: 31 15:58:43 -1675.945153 0.0038 FIRE: 32 15:58:43 -1675.945248 0.0043 FIRE: 33 15:58:43 -1675.945343 0.0047 FIRE: 34 15:58:43 -1675.945441 0.0048 FIRE: 35 15:58:43 -1675.945542 0.0046 FIRE: 36 15:58:43 -1675.945646 0.0041 FIRE: 37 15:58:43 -1675.945746 0.0029 FIRE: 38 15:58:43 -1675.945820 0.0014 FIRE: 39 15:58:43 -1675.945847 0.0015 FIRE: 40 15:58:43 -1675.945848 0.0014 FIRE: 41 15:58:43 -1675.945850 0.0013 FIRE: 42 15:58:43 -1675.945853 0.0012 FIRE: 43 15:58:43 -1675.945856 0.0011 FIRE: 44 15:58:43 -1675.945859 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692789 Iterations: 278 Function evaluations: 542 Current VFE: 0.692788940783 Energy of Supercell: -1680.00000065 Unrelaxed Cell Volume: 8194.04522654 Current Relaxed Cell Volume: 8187.41558213 Current Relaxation Volume: 6.62964441409 Current Cell: [[ 2.01549764e+01 0.00000000e+00 0.00000000e+00] [-8.32539659e-06 2.01549747e+01 0.00000000e+00] [-1.24955086e-05 1.24273226e-04 2.01549759e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:58:53 -1675.947212 0.0011 FIRE: 1 15:58:53 -1675.947213 0.0010 FIRE: 2 15:58:53 -1675.947215 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692785 Iterations: 195 Function evaluations: 403 Current VFE: 0.692785455477 Energy of Supercell: -1680.00000065 Unrelaxed Cell Volume: 8194.04522654 Current Relaxed Cell Volume: 8187.41492506 Current Relaxation Volume: 6.63030148595 Current Cell: [[ 2.01549754e+01 0.00000000e+00 0.00000000e+00] [-1.17960399e-05 2.01549745e+01 0.00000000e+00] [-1.38184776e-05 -1.20554304e-06 2.01549755e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:58:59 -1675.947215 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692785 Iterations: 116 Function evaluations: 286 Step Time Energy fmax FIRE: 0 15:59:04 -1675.947215 0.0009 FIRE: 1 15:59:04 -1675.947216 0.0009 FIRE: 2 15:59:04 -1675.947218 0.0008 FIRE: 3 15:59:04 -1675.947220 0.0007 FIRE: 4 15:59:05 -1675.947223 0.0006 FIRE: 5 15:59:05 -1675.947226 0.0006 FIRE: 6 15:59:05 -1675.947229 0.0005 FIRE: 7 15:59:05 -1675.947232 0.0004 FIRE: 8 15:59:05 -1675.947234 0.0004 FIRE: 9 15:59:05 -1675.947236 0.0003 FIRE: 10 15:59:05 -1675.947237 0.0002 FIRE: 11 15:59:05 -1675.947237 0.0002 FIRE: 12 15:59:05 -1675.947237 0.0002 FIRE: 13 15:59:05 -1675.947237 0.0002 FIRE: 14 15:59:05 -1675.947237 0.0002 FIRE: 15 15:59:05 -1675.947237 0.0002 FIRE: 16 15:59:05 -1675.947237 0.0002 FIRE: 17 15:59:05 -1675.947237 0.0002 FIRE: 18 15:59:05 -1675.947237 0.0001 FIRE: 19 15:59:05 -1675.947237 0.0001 Optimization terminated successfully. Current function value: 0.692763 Iterations: 178 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.692763174839 Vacancy Formation Energy (unrelaxed): 0.781480477169 Unrelaxed Cell Volume: 8194.04522654 Relaxed Cell Volume: 8187.41492506 Relaxation Volume: 6.63030148595 Relaxed Cell Vector: [20.154973466358047, -1.1895739543744542e-05, 20.154972746940544, -1.3298271421616164e-05, -1.2447530696166148e-06, 20.15497329317064] Unrelaxed Cell Vector: [20.1604142785, 0.0, 20.1604142785, 0.0, 0.0, 20.1604142785] Relaxed Cell: [[ 2.01549735e+01 0.00000000e+00 0.00000000e+00] [-1.18957395e-05 2.01549727e+01 0.00000000e+00] [-1.32982714e-05 -1.24475307e-06 2.01549733e+01]] Unrelaxed Cell: [[20.16041428 0. 0. ] [ 0. 20.16041428 0. ] [ 0. 0. 20.16041428]] Supercell Size: 6 Unrelaxed Cell: [[24.19249713 0. 0. ] [ 0. 24.19249713 0. ] [ 0. 0. 24.19249713]] Unrelaxed Cell Vector: [24.192497134199996, 0.0, 24.192497134199996, 0.0, 0.0, 24.192497134199996] Unrelaxed Cell Energy: -2903.04000112 Energy of Unrelaxed Cell With Vacancy: -2903.04000112 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:59:13 -2898.898521 0.2309 FIRE: 1 15:59:13 -2898.905876 0.2194 FIRE: 2 15:59:13 -2898.919101 0.1972 FIRE: 3 15:59:13 -2898.935560 0.1652 FIRE: 4 15:59:13 -2898.952072 0.1254 FIRE: 5 15:59:13 -2898.965655 0.0799 FIRE: 6 15:59:13 -2898.974285 0.0430 FIRE: 7 15:59:13 -2898.977608 0.0418 FIRE: 8 15:59:13 -2898.976900 0.0526 FIRE: 9 15:59:13 -2898.977166 0.0515 FIRE: 10 15:59:13 -2898.977679 0.0493 FIRE: 11 15:59:13 -2898.978399 0.0460 FIRE: 12 15:59:13 -2898.979274 0.0418 FIRE: 13 15:59:13 -2898.980239 0.0366 FIRE: 14 15:59:13 -2898.981224 0.0307 FIRE: 15 15:59:13 -2898.982161 0.0241 FIRE: 16 15:59:13 -2898.983066 0.0163 FIRE: 17 15:59:13 -2898.983833 0.0105 FIRE: 18 15:59:13 -2898.984348 0.0073 FIRE: 19 15:59:13 -2898.984551 0.0124 FIRE: 20 15:59:13 -2898.984562 0.0123 FIRE: 21 15:59:13 -2898.984583 0.0121 FIRE: 22 15:59:13 -2898.984614 0.0118 FIRE: 23 15:59:13 -2898.984654 0.0113 FIRE: 24 15:59:13 -2898.984701 0.0108 FIRE: 25 15:59:13 -2898.984756 0.0102 FIRE: 26 15:59:13 -2898.984815 0.0095 FIRE: 27 15:59:13 -2898.984885 0.0086 FIRE: 28 15:59:13 -2898.984965 0.0076 FIRE: 29 15:59:13 -2898.985055 0.0064 FIRE: 30 15:59:13 -2898.985152 0.0050 FIRE: 31 15:59:13 -2898.985256 0.0039 FIRE: 32 15:59:13 -2898.985363 0.0044 FIRE: 33 15:59:13 -2898.985473 0.0048 FIRE: 34 15:59:13 -2898.985589 0.0049 FIRE: 35 15:59:13 -2898.985712 0.0047 FIRE: 36 15:59:13 -2898.985843 0.0042 FIRE: 37 15:59:13 -2898.985973 0.0031 FIRE: 38 15:59:13 -2898.986083 0.0013 FIRE: 39 15:59:13 -2898.986149 0.0015 FIRE: 40 15:59:13 -2898.986164 0.0028 FIRE: 41 15:59:13 -2898.986167 0.0027 FIRE: 42 15:59:13 -2898.986172 0.0025 FIRE: 43 15:59:13 -2898.986179 0.0023 FIRE: 44 15:59:13 -2898.986188 0.0020 FIRE: 45 15:59:13 -2898.986196 0.0016 FIRE: 46 15:59:13 -2898.986204 0.0012 FIRE: 47 15:59:13 -2898.986212 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693008 Iterations: 205 Function evaluations: 428 Current VFE: 0.69300758961 Energy of Supercell: -2903.04000112 Unrelaxed Cell Volume: 14159.3101515 Current Relaxed Cell Volume: 14152.6836972 Current Relaxation Volume: 6.62645421802 Current Cell: [[ 2.41887317e+01 0.00000000e+00 0.00000000e+00] [ 1.02917545e-04 2.41887169e+01 0.00000000e+00] [-5.03982854e-05 8.22377757e-05 2.41887191e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:59:23 -2898.986994 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693008 Iterations: 270 Function evaluations: 527 Step Time Energy fmax FIRE: 0 15:59:37 -2898.986994 0.0009 FIRE: 1 15:59:37 -2898.986995 0.0009 FIRE: 2 15:59:37 -2898.986997 0.0008 FIRE: 3 15:59:37 -2898.987000 0.0007 FIRE: 4 15:59:37 -2898.987004 0.0006 FIRE: 5 15:59:37 -2898.987009 0.0005 FIRE: 6 15:59:37 -2898.987013 0.0004 FIRE: 7 15:59:37 -2898.987018 0.0003 FIRE: 8 15:59:37 -2898.987023 0.0003 FIRE: 9 15:59:37 -2898.987028 0.0003 FIRE: 10 15:59:37 -2898.987032 0.0002 FIRE: 11 15:59:37 -2898.987034 0.0002 FIRE: 12 15:59:37 -2898.987035 0.0003 FIRE: 13 15:59:37 -2898.987035 0.0003 FIRE: 14 15:59:37 -2898.987035 0.0003 FIRE: 15 15:59:37 -2898.987035 0.0003 FIRE: 16 15:59:37 -2898.987036 0.0003 FIRE: 17 15:59:37 -2898.987036 0.0002 FIRE: 18 15:59:37 -2898.987036 0.0002 FIRE: 19 15:59:37 -2898.987036 0.0002 Optimization terminated successfully. Current function value: 0.692965 Iterations: 368 Function evaluations: 710 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.692964642832 Vacancy Formation Energy (unrelaxed): 0.781480477166 Unrelaxed Cell Volume: 14159.3101515 Relaxed Cell Volume: 14152.6836972 Relaxation Volume: 6.62645421802 Relaxed Cell Vector: [24.188721614280475, 1.515962567655888e-06, 24.188723439082757, 2.1763504053488687e-06, -1.2911428455853427e-06, 24.18871765525478] Unrelaxed Cell Vector: [24.192497134199996, 0.0, 24.192497134199996, 0.0, 0.0, 24.192497134199996] Relaxed Cell: [[ 2.41887216e+01 0.00000000e+00 0.00000000e+00] [ 1.51596257e-06 2.41887234e+01 0.00000000e+00] [ 2.17635041e-06 -1.29114285e-06 2.41887177e+01]] Unrelaxed Cell: [[24.19249713 0. 0. ] [ 0. 24.19249713 0. ] [ 0. 0. 24.19249713]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7814804771671788, 0.7814804771685431, 0.7814804771664967] Formation Energy By Size: [0.6924353798281118, 0.6927631748390013, 0.6929646428320666] Relaxation Volume By Size: [6.642277891814956, 6.630301485954988, 6.626454218017898] [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: [0.78148048 0.78148048] Fitting Results: (array([ 7.81480477e-01, -1.78939065e-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: [0.69243538 0.69276317] Fitting Results: (array([ 0.69310709, -0.04298951]), 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: [6.64227789 6.63030149] Fitting Results: (array([6.61773608, 1.57067618]), 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: [0.78148048 0.78148048] Fitting Results: (array([7.81480477e-01, 6.07144402e-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: [0.69276317 0.69296464] Fitting Results: (array([ 0.69324138, -0.05977622]), 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: [6.63030149 6.62645422] Fitting Results: (array([6.62116951, 1.14149708]), 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: [0.78148048 0.78148048 0.78148048] Fitting Results: (array([7.81480477e-01, 2.09931028e-11]), array([2.14332474e-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: [0.69243538 0.69276317 0.69296464] Fitting Results: (array([ 0.69316615, -0.04725833]), array([9.77469493e-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: [6.64227789 6.63030149 6.62645422] Fitting Results: (array([6.61924614, 1.46153682]), array([6.38924086e-07]), 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: [0.78148048 0.78148048 0.78148048] Fitting Results: (array([ 7.81480477e-01, 4.01636920e-09, -1.38705422e-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: [0.69243538 0.69276317 0.69296464] Fitting Results: (array([ 0.69334989, -0.13258117, 0.29621091]), 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: [6.64227789 6.63030149 6.62645422] Fitting Results: (array([ 6.62394354, -0.71987825, 7.57310678]), 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: [0.78148048 0.78148048 0.78148048] Fitting Results: (array([ 7.81480477e-01, 2.12977423e-09, -2.68118439e-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: [0.69243538 0.69276317 0.69296464] Fitting Results: (array([ 0.69331829, -0.09229219, 0.57257753]), 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: [6.64227789 6.63030149 6.62645422] Fitting Results: (array([ 6.62313566, 0.31017415, 14.63886226]), 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: [0.78148048 0.78148048 0.78148048] Fitting Results: (array([ 7.81480477e-01, 1.51006063e-09, -7.14904546e-08]), 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: [0.69243538 0.69276317 0.69296464] Fitting Results: (array([ 0.69329793, -0.07905796, 1.52670693]), 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: [6.64227789 6.63030149 6.62645422] Fitting Results: (array([ 6.62261517, 0.64852842, 39.03270956]), 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([0.7814804771699742, 0.781480477163686]) list([0.7814804771672087]) list([0.7814804771586054]) list([0.7814804771600853]) list([0.7814804771610379])] Formation Energy Fits By Size: [list([0.6931070909159996, 0.6932413845807828]) list([0.6931661547490154]) list([0.6933498867470309]) list([0.6933182875456382]) list([0.6932979292817435])] Relaxation Volume Fits By Size: [list([6.617736076528132, 6.6211695093131056]) list([6.619246138086207]) list([6.623943541099638]) list([6.623135656869082]) list([6.622615165222562])] [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" 0.781480477163686 "source-unit" "eV" "source-std-uncert-value" 4.294677773941687e-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" 4.0320828557 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320828557 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320828557 "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" 3.3600000012955022 "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" 4.0320828557 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0320828557 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0320828557 "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" 0.6932413845807828 "source-unit" "eV" "source-std-uncert-value" 0.00011669252674759056 } "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" 4.0320828557 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320828557 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320828557 "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" 3.3600000012955022 "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" 4.0320828557 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0320828557 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0320828557 "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" 6.6211695093131056 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004037758648246425 } "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" 4.0320828557 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320828557 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320828557 "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" ] } } ]