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_SturgeonLaird_2000_Al__MO_120808805541_005 [4.050010219216347] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20004088 0. 0. ] [ 0. 16.20004088 0. ] [ 0. 0. 16.20004088]] Unrelaxed Cell Vector: [16.200040876865387, 0.0, 16.200040876865387, 0.0, 0.0, 16.200040876865387] Unrelaxed Cell Energy: -867.840494802948 Energy of Unrelaxed Cell With Vacancy: -867.840494802948 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:35 -863.550301* 0.0796 FIRE: 1 16:41:35 -863.551114* 0.0766 FIRE: 2 16:41:35 -863.552624* 0.0706 FIRE: 3 16:41:35 -863.554621* 0.0620 FIRE: 4 16:41:35 -863.556834* 0.0511 FIRE: 5 16:41:35 -863.558978* 0.0385 FIRE: 6 16:41:35 -863.560808* 0.0249 FIRE: 7 16:41:35 -863.562159* 0.0154 FIRE: 8 16:41:35 -863.563044* 0.0140 FIRE: 9 16:41:35 -863.563400* 0.0152 FIRE: 10 16:41:35 -863.563430* 0.0148 FIRE: 11 16:41:35 -863.563489* 0.0142 FIRE: 12 16:41:35 -863.563571* 0.0132 FIRE: 13 16:41:35 -863.563673* 0.0119 FIRE: 14 16:41:35 -863.563788* 0.0103 FIRE: 15 16:41:35 -863.563908* 0.0085 FIRE: 16 16:41:35 -863.564027* 0.0065 FIRE: 17 16:41:35 -863.564150* 0.0051 FIRE: 18 16:41:35 -863.564267* 0.0048 FIRE: 19 16:41:35 -863.564368* 0.0044 FIRE: 20 16:41:35 -863.564443* 0.0043 FIRE: 21 16:41:35 -863.564492* 0.0067 FIRE: 22 16:41:35 -863.564522* 0.0084 FIRE: 23 16:41:35 -863.564544* 0.0089 FIRE: 24 16:41:35 -863.564568* 0.0081 FIRE: 25 16:41:35 -863.564590* 0.0060 FIRE: 26 16:41:35 -863.564595* 0.0058 FIRE: 27 16:41:35 -863.564603* 0.0056 FIRE: 28 16:41:35 -863.564615* 0.0051 FIRE: 29 16:41:35 -863.564629* 0.0046 FIRE: 30 16:41:35 -863.564643* 0.0039 FIRE: 31 16:41:35 -863.564658* 0.0032 FIRE: 32 16:41:35 -863.564671* 0.0024 FIRE: 33 16:41:35 -863.564682* 0.0014 FIRE: 34 16:41:35 -863.564689* 0.0007 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885186 Iterations: 344 Function evaluations: 645 Current VFE: 0.8851860344681199 Energy of Supercell: -867.840494802948 Unrelaxed Cell Volume: 4251.560183254861 Current Relaxed Cell Volume: 4248.244187972663 Current Relaxation Volume: 3.315995282197946 Current Cell: [[1.61958271e+01 0.00000000e+00 0.00000000e+00] [6.65480210e-05 1.61958262e+01 0.00000000e+00] [3.86533054e-05 2.53812163e-05 1.61958308e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:38 -863.565307* 0.0012 FIRE: 1 16:41:38 -863.565307* 0.0012 FIRE: 2 16:41:38 -863.565308* 0.0010 FIRE: 3 16:41:38 -863.565309* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885184 Iterations: 273 Function evaluations: 520 Current VFE: 0.8851839857574078 Energy of Supercell: -867.840494802948 Unrelaxed Cell Volume: 4251.560183254861 Current Relaxed Cell Volume: 4248.242270857116 Current Relaxation Volume: 3.3179123977452036 Current Cell: [[ 1.61958250e+01 0.00000000e+00 0.00000000e+00] [-1.57731872e-06 1.61958269e+01 0.00000000e+00] [ 6.01056321e-07 -2.51557628e-07 1.61958250e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:39 -863.565309* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885184 Iterations: 134 Function evaluations: 306 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -863.565309* 0.0009 FIRE: 1 16:41:41 -863.565309* 0.0008 FIRE: 2 16:41:41 -863.565310* 0.0008 FIRE: 3 16:41:41 -863.565310* 0.0007 FIRE: 4 16:41:41 -863.565311* 0.0005 FIRE: 5 16:41:41 -863.565311* 0.0003 FIRE: 6 16:41:41 -863.565312* 0.0002 FIRE: 7 16:41:41 -863.565312* 0.0001 FIRE: 8 16:41:41 -863.565312* 0.0002 FIRE: 9 16:41:41 -863.565312* 0.0003 FIRE: 10 16:41:41 -863.565312* 0.0003 FIRE: 11 16:41:41 -863.565312* 0.0003 FIRE: 12 16:41:41 -863.565312* 0.0003 FIRE: 13 16:41:41 -863.565312* 0.0003 FIRE: 14 16:41:41 -863.565313* 0.0002 FIRE: 15 16:41:41 -863.565313* 0.0002 FIRE: 16 16:41:41 -863.565313* 0.0002 FIRE: 17 16:41:41 -863.565313* 0.0002 FIRE: 18 16:41:41 -863.565313* 0.0001 FIRE: 19 16:41:41 -863.565313* 0.0001 FIRE: 20 16:41:41 -863.565313* 0.0000 Optimization terminated successfully. Current function value: 0.885180 Iterations: 195 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.8851802142978613 Vacancy Formation Energy (unrelaxed): 0.9001917101496701 Unrelaxed Cell Volume: 4251.560183254861 Relaxed Cell Volume: 4248.242270857116 Relaxation Volume: 3.3179123977452036 Relaxed Cell Vector: [16.195818455745194, -1.5886757286282928e-06, 16.19581859662711, 5.983632074875459e-07, -2.584369522176133e-07, 16.195818613743196] Unrelaxed Cell Vector: [16.200040876865387, 0.0, 16.200040876865387, 0.0, 0.0, 16.200040876865387] Relaxed Cell: [[ 1.61958185e+01 0.00000000e+00 0.00000000e+00] [-1.58867573e-06 1.61958186e+01 0.00000000e+00] [ 5.98363207e-07 -2.58436952e-07 1.61958186e+01]] Unrelaxed Cell: [[16.20004088 0. 0. ] [ 0. 16.20004088 0. ] [ 0. 0. 16.20004088]] Supercell Size: 5 Unrelaxed Cell: [[20.2500511 0. 0. ] [ 0. 20.2500511 0. ] [ 0. 0. 20.2500511]] Unrelaxed Cell Vector: [20.250051096081734, 0.0, 20.250051096081734, 0.0, 0.0, 20.250051096081734] Unrelaxed Cell Energy: -1695.000966412106 Energy of Unrelaxed Cell With Vacancy: -1695.000966412106 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:42 -1690.710773* 0.0796 FIRE: 1 16:41:42 -1690.711586* 0.0766 FIRE: 2 16:41:42 -1690.713096* 0.0706 FIRE: 3 16:41:42 -1690.715093* 0.0620 FIRE: 4 16:41:42 -1690.717305* 0.0511 FIRE: 5 16:41:42 -1690.719450* 0.0385 FIRE: 6 16:41:42 -1690.721279* 0.0249 FIRE: 7 16:41:42 -1690.722631* 0.0154 FIRE: 8 16:41:42 -1690.723517* 0.0140 FIRE: 9 16:41:42 -1690.723875* 0.0152 FIRE: 10 16:41:42 -1690.723905* 0.0148 FIRE: 11 16:41:42 -1690.723964* 0.0142 FIRE: 12 16:41:42 -1690.724047* 0.0132 FIRE: 13 16:41:42 -1690.724150* 0.0119 FIRE: 14 16:41:42 -1690.724265* 0.0103 FIRE: 15 16:41:42 -1690.724387* 0.0085 FIRE: 16 16:41:42 -1690.724509* 0.0065 FIRE: 17 16:41:42 -1690.724635* 0.0052 FIRE: 18 16:41:42 -1690.724758* 0.0049 FIRE: 19 16:41:42 -1690.724867* 0.0045 FIRE: 20 16:41:42 -1690.724955* 0.0042 FIRE: 21 16:41:42 -1690.725024* 0.0067 FIRE: 22 16:41:42 -1690.725081* 0.0084 FIRE: 23 16:41:42 -1690.725140* 0.0091 FIRE: 24 16:41:42 -1690.725208* 0.0084 FIRE: 25 16:41:42 -1690.725281* 0.0063 FIRE: 26 16:41:42 -1690.725335* 0.0029 FIRE: 27 16:41:42 -1690.725344* 0.0022 FIRE: 28 16:41:42 -1690.725348* 0.0021 FIRE: 29 16:41:42 -1690.725353* 0.0020 FIRE: 30 16:41:42 -1690.725361* 0.0018 FIRE: 31 16:41:42 -1690.725370* 0.0016 FIRE: 32 16:41:42 -1690.725379* 0.0014 FIRE: 33 16:41:42 -1690.725387* 0.0011 FIRE: 34 16:41:42 -1690.725393* 0.0008 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885253 Iterations: 278 Function evaluations: 542 Current VFE: 0.8852534202660536 Energy of Supercell: -1695.000966412106 Unrelaxed Cell Volume: 8303.828482919656 Current Relaxed Cell Volume: 8300.505881104431 Current Relaxation Volume: 3.3226018152254255 Current Cell: [[ 2.02473467e+01 0.00000000e+00 0.00000000e+00] [-1.48520448e-05 2.02473501e+01 0.00000000e+00] [-3.45053709e-06 7.58313804e-05 2.02473528e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:45 -1690.725711* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885253 Iterations: 214 Function evaluations: 437 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:48 -1690.725711* 0.0008 FIRE: 1 16:41:48 -1690.725712* 0.0008 FIRE: 2 16:41:48 -1690.725713* 0.0008 FIRE: 3 16:41:48 -1690.725715* 0.0007 FIRE: 4 16:41:48 -1690.725717* 0.0007 FIRE: 5 16:41:48 -1690.725719* 0.0006 FIRE: 6 16:41:48 -1690.725721* 0.0005 FIRE: 7 16:41:48 -1690.725723* 0.0004 FIRE: 8 16:41:48 -1690.725724* 0.0004 FIRE: 9 16:41:48 -1690.725726* 0.0005 FIRE: 10 16:41:48 -1690.725726* 0.0005 FIRE: 11 16:41:48 -1690.725727* 0.0003 FIRE: 12 16:41:48 -1690.725727* 0.0003 FIRE: 13 16:41:48 -1690.725727* 0.0003 FIRE: 14 16:41:48 -1690.725727* 0.0003 FIRE: 15 16:41:48 -1690.725727* 0.0003 FIRE: 16 16:41:48 -1690.725727* 0.0002 FIRE: 17 16:41:48 -1690.725727* 0.0002 FIRE: 18 16:41:48 -1690.725727* 0.0002 FIRE: 19 16:41:48 -1690.725727* 0.0001 FIRE: 20 16:41:48 -1690.725727* 0.0001 Optimization terminated successfully. Current function value: 0.885237 Iterations: 212 Function evaluations: 475 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.8852370450335911 Vacancy Formation Energy (unrelaxed): 0.900191710146828 Unrelaxed Cell Volume: 8303.828482919656 Relaxed Cell Volume: 8300.505881104431 Relaxation Volume: 3.3226018152254255 Relaxed Cell Vector: [20.247351256860064, -1.429374159239368e-05, 20.247351415195105, -5.179658567907795e-06, -8.619149799733221e-07, 20.24735202959186] Unrelaxed Cell Vector: [20.250051096081734, 0.0, 20.250051096081734, 0.0, 0.0, 20.250051096081734] Relaxed Cell: [[ 2.02473513e+01 0.00000000e+00 0.00000000e+00] [-1.42937416e-05 2.02473514e+01 0.00000000e+00] [-5.17965857e-06 -8.61914980e-07 2.02473520e+01]] Unrelaxed Cell: [[20.2500511 0. 0. ] [ 0. 20.2500511 0. ] [ 0. 0. 20.2500511]] Supercell Size: 6 Unrelaxed Cell: [[24.30006132 0. 0. ] [ 0. 24.30006132 0. ] [ 0. 0. 24.30006132]] Unrelaxed Cell Vector: [24.30006131529808, 0.0, 24.30006131529808, 0.0, 0.0, 24.30006131529808] Unrelaxed Cell Energy: -2928.9616699592693 Energy of Unrelaxed Cell With Vacancy: -2928.9616699592693 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:51 -2924.671476* 0.0796 FIRE: 1 16:41:51 -2924.672289* 0.0766 FIRE: 2 16:41:51 -2924.673800* 0.0706 FIRE: 3 16:41:51 -2924.675796* 0.0620 FIRE: 4 16:41:51 -2924.678009* 0.0511 FIRE: 5 16:41:51 -2924.680153* 0.0385 FIRE: 6 16:41:51 -2924.681983* 0.0249 FIRE: 7 16:41:51 -2924.683335* 0.0154 FIRE: 8 16:41:51 -2924.684220* 0.0140 FIRE: 9 16:41:51 -2924.684578* 0.0152 FIRE: 10 16:41:51 -2924.684609* 0.0148 FIRE: 11 16:41:51 -2924.684667* 0.0142 FIRE: 12 16:41:51 -2924.684751* 0.0132 FIRE: 13 16:41:51 -2924.684853* 0.0119 FIRE: 14 16:41:51 -2924.684969* 0.0103 FIRE: 15 16:41:51 -2924.685091* 0.0085 FIRE: 16 16:41:51 -2924.685213* 0.0065 FIRE: 17 16:41:51 -2924.685339* 0.0052 FIRE: 18 16:41:51 -2924.685462* 0.0049 FIRE: 19 16:41:51 -2924.685572* 0.0045 FIRE: 20 16:41:51 -2924.685661* 0.0042 FIRE: 21 16:41:51 -2924.685730* 0.0067 FIRE: 22 16:41:51 -2924.685790* 0.0084 FIRE: 23 16:41:51 -2924.685854* 0.0091 FIRE: 24 16:41:51 -2924.685930* 0.0084 FIRE: 25 16:41:51 -2924.686015* 0.0063 FIRE: 26 16:41:51 -2924.686087* 0.0030 FIRE: 27 16:41:51 -2924.686122* 0.0022 FIRE: 28 16:41:51 -2924.686125* 0.0021 FIRE: 29 16:41:51 -2924.686132* 0.0020 FIRE: 30 16:41:51 -2924.686141* 0.0018 FIRE: 31 16:41:51 -2924.686152* 0.0015 FIRE: 32 16:41:51 -2924.686162* 0.0012 FIRE: 33 16:41:51 -2924.686172* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885312 Iterations: 401 Function evaluations: 729 Current VFE: 0.8853118403608278 Energy of Supercell: -2928.9616699592693 Unrelaxed Cell Volume: 14349.015618485153 Current Relaxed Cell Volume: 14345.698207467552 Current Relaxation Volume: 3.3174110176005343 Current Cell: [[ 2.42981886e+01 0.00000000e+00 0.00000000e+00] [ 1.21626159e-06 2.42981917e+01 0.00000000e+00] [ 1.27997172e-06 -8.03248190e-07 2.42981852e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:57 -2924.686356* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.885312 Iterations: 118 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:59 -2924.686356* 0.0009 FIRE: 1 16:41:59 -2924.686358* 0.0009 FIRE: 2 16:41:59 -2924.686360* 0.0008 FIRE: 3 16:41:59 -2924.686364* 0.0007 FIRE: 4 16:41:59 -2924.686368* 0.0006 FIRE: 5 16:41:59 -2924.686373* 0.0005 FIRE: 6 16:41:59 -2924.686378* 0.0005 FIRE: 7 16:41:59 -2924.686382* 0.0004 FIRE: 8 16:41:59 -2924.686387* 0.0004 FIRE: 9 16:41:59 -2924.686391* 0.0003 FIRE: 10 16:41:59 -2924.686394* 0.0003 FIRE: 11 16:41:59 -2924.686396* 0.0003 FIRE: 12 16:41:59 -2924.686397* 0.0004 FIRE: 13 16:41:59 -2924.686397* 0.0004 FIRE: 14 16:41:59 -2924.686397* 0.0003 FIRE: 15 16:41:59 -2924.686397* 0.0003 FIRE: 16 16:41:59 -2924.686397* 0.0003 FIRE: 17 16:41:59 -2924.686398* 0.0003 FIRE: 18 16:41:59 -2924.686398* 0.0003 FIRE: 19 16:41:59 -2924.686398* 0.0002 FIRE: 20 16:41:59 -2924.686399* 0.0002 Optimization terminated successfully. Current function value: 0.885269 Iterations: 163 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.885269335805333 Vacancy Formation Energy (unrelaxed): 0.9001917101477375 Unrelaxed Cell Volume: 14349.015618485153 Relaxed Cell Volume: 14345.698207467552 Relaxation Volume: 3.3174110176005343 Relaxed Cell Vector: [24.298188755699442, 1.234017986684233e-06, 24.29818955128409, 1.3305813492288535e-06, -7.882491814357137e-07, 24.298188661005856] Unrelaxed Cell Vector: [24.30006131529808, 0.0, 24.30006131529808, 0.0, 0.0, 24.30006131529808] Relaxed Cell: [[ 2.42981888e+01 0.00000000e+00 0.00000000e+00] [ 1.23401799e-06 2.42981896e+01 0.00000000e+00] [ 1.33058135e-06 -7.88249181e-07 2.42981887e+01]] Unrelaxed Cell: [[24.30006132 0. 0. ] [ 0. 24.30006132 0. ] [ 0. 0. 24.30006132]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9001917101496701, 0.900191710146828, 0.9001917101477375] Formation Energy By Size: [0.8851802142978613, 0.8852370450335911, 0.885269335805333] Relaxation Volume By Size: [3.3179123977452036, 3.3226018152254255, 3.3174110176005343] [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: [0.90019171 0.90019171] Fitting Results: (array([9.00191710e-01, 3.72745093e-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: [0.88518021 0.88523705] Fitting Results: (array([ 0.88529667, -0.00745321]), 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: [3.3179124 3.32260182] Fitting Results: (array([ 3.32752186, -0.61500557]), 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: [0.90019171 0.90019171] Fitting Results: (array([ 9.00191710e-01, -2.69821252e-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: [0.88523705 0.88526934] Fitting Results: (array([ 0.88531369, -0.00958078]), 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: [3.32260182 3.31741102] Fitting Results: (array([3.3102808 , 1.54012677]), 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: [0.90019171 0.90019171 0.90019171] Fitting Results: (array([9.00191710e-01, 2.09327053e-10]), array([1.43229874e-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: [0.88518021 0.88523705 0.88526934] Fitting Results: (array([ 0.88530416, -0.00799425]), array([1.57014117e-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: [3.3179124 3.32260182 3.31741102] Fitting Results: (array([ 3.31993905, -0.06695987]), array([1.61109082e-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: [0.90019171 0.90019171 0.90019171] Fitting Results: (array([ 9.00191710e-01, -3.05678051e-09, 1.13387781e-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: [0.88518021 0.88523705 0.88526934] Fitting Results: (array([ 0.88532744, -0.01880816, 0.03754212]), 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: [3.3179124 3.32260182 3.31741102] Fitting Results: (array([ 3.29635094, 10.88706417, -38.02852328]), 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: [0.90019171 0.90019171 0.90019171] Fitting Results: (array([ 9.00191710e-01, -1.51454218e-09, 2.19179281e-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: [0.88518021 0.88523705 0.88526934] Fitting Results: (array([ 0.88532344, -0.01370189, 0.07256915]), 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: [3.3179124 3.32260182 3.31741102] Fitting Results: (array([ 3.30040775, 5.71463328, -73.50937079]), 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: [0.90019171 0.90019171 0.90019171] Fitting Results: (array([ 9.00191710e-01, -1.00794376e-09, 5.84414354e-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: [0.88518021 0.88523705 0.88526934] Fitting Results: (array([ 0.88532086, -0.01202457, 0.19349664]), 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: [3.3179124 3.32260182 3.31741102] Fitting Results: (array([ 3.30302141, 4.01557983, -196.00361483]), 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: [[0.9001917101438455, 0.9001917101489867], [0.900191710146107], [0.9001917101531405], [0.9001917101519309], [0.9001917101511511]] Formation Energy Fits By Size: [[0.8852966707235367, 0.8853136912610223], [0.8853041565434042], [0.8853274429535601], [0.8853234380335019], [0.8853208578031211]] Relaxation Volume Fits By Size: [[3.3275218597948366, 3.3102808010828277], [3.3199390522631234], [3.2963509390770964], [3.3004077476194102], [3.3030214079409266]] [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" 0.9001917101489867 "source-unit" "eV" "source-std-uncert-value" 4.250455549481578e-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" 4.050010219216347 "source-unit" "angstrom" } "host-b" { "source-value" 4.050010219216347 "source-unit" "angstrom" } "host-c" { "source-value" 4.050010219216347 "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" 3.3900019328237847 "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" 4.050010219216347 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050010219216347 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050010219216347 "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" 0.8853136912610223 "source-unit" "eV" "source-std-uncert-value" 4.467377626154239e-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" 4.050010219216347 "source-unit" "angstrom" } "host-b" { "source-value" 4.050010219216347 "source-unit" "angstrom" } "host-c" { "source-value" 4.050010219216347 "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" 3.3900019328237847 "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" 4.050010219216347 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050010219216347 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050010219216347 "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" 3.3102808010828277 "source-unit" "angstrom^3" "source-std-uncert-value" 0.013957665351871443 } "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" 4.050010219216347 "source-unit" "angstrom" } "host-b" { "source-value" 4.050010219216347 "source-unit" "angstrom" } "host-c" { "source-value" 4.050010219216347 "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" ] } } ]