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_ZopeMishin_2003_Al__MO_664470114311_005 [4.050000011920929] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20000005 0. 0. ] [ 0. 16.20000005 0. ] [ 0. 0. 16.20000005]] Unrelaxed Cell Vector: [16.200000047683716, 0.0, 16.200000047683716, 0.0, 0.0, 16.200000047683716] Unrelaxed Cell Energy: -860.1600058635953 Energy of Unrelaxed Cell With Vacancy: -860.1600058635953 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:35 -856.073751* 0.0656 FIRE: 1 16:41:35 -856.074748* 0.0630 FIRE: 2 16:41:35 -856.076573* 0.0579 FIRE: 3 16:41:35 -856.078928* 0.0505 FIRE: 4 16:41:35 -856.081456* 0.0413 FIRE: 5 16:41:35 -856.083819* 0.0319 FIRE: 6 16:41:35 -856.085775* 0.0241 FIRE: 7 16:41:35 -856.087224* 0.0158 FIRE: 8 16:41:35 -856.088271* 0.0176 FIRE: 9 16:41:35 -856.088883* 0.0164 FIRE: 10 16:41:35 -856.089052* 0.0144 FIRE: 11 16:41:35 -856.089098* 0.0140 FIRE: 12 16:41:35 -856.089186* 0.0133 FIRE: 13 16:41:35 -856.089308* 0.0123 FIRE: 14 16:41:35 -856.089454* 0.0110 FIRE: 15 16:41:35 -856.089614* 0.0095 FIRE: 16 16:41:35 -856.089774* 0.0077 FIRE: 17 16:41:35 -856.089923* 0.0060 FIRE: 18 16:41:35 -856.090062* 0.0045 FIRE: 19 16:41:35 -856.090174* 0.0037 FIRE: 20 16:41:35 -856.090241* 0.0038 FIRE: 21 16:41:35 -856.090256* 0.0036 FIRE: 22 16:41:35 -856.090257* 0.0035 FIRE: 23 16:41:35 -856.090261* 0.0035 FIRE: 24 16:41:35 -856.090265* 0.0034 FIRE: 25 16:41:35 -856.090271* 0.0032 FIRE: 26 16:41:35 -856.090278* 0.0030 FIRE: 27 16:41:35 -856.090285* 0.0028 FIRE: 28 16:41:35 -856.090293* 0.0026 FIRE: 29 16:41:35 -856.090301* 0.0023 FIRE: 30 16:41:35 -856.090310* 0.0019 FIRE: 31 16:41:35 -856.090318* 0.0015 FIRE: 32 16:41:35 -856.090326* 0.0011 FIRE: 33 16:41:35 -856.090332* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706949 Iterations: 294 Function evaluations: 562 Current VFE: 0.7069489761485102 Energy of Supercell: -860.1600058635953 Unrelaxed Cell Volume: 4251.528037542339 Current Relaxed Cell Volume: 4244.681022396954 Current Relaxation Volume: 6.84701514538483 Current Cell: [[1.61912992e+01 0.00000000e+00 0.00000000e+00] [3.15009226e-05 1.61912972e+01 0.00000000e+00] [7.40326156e-05 5.86712681e-05 1.61912999e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:38 -856.093057* 0.0020 FIRE: 1 16:41:38 -856.093058* 0.0019 FIRE: 2 16:41:38 -856.093060* 0.0017 FIRE: 3 16:41:38 -856.093063* 0.0015 FIRE: 4 16:41:38 -856.093067* 0.0013 FIRE: 5 16:41:38 -856.093070* 0.0010 FIRE: 6 16:41:38 -856.093074* 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 237 Function evaluations: 471 Current VFE: 0.7069321374369792 Energy of Supercell: -860.1600058635953 Unrelaxed Cell Volume: 4251.528037542339 Current Relaxed Cell Volume: 4244.672316205312 Current Relaxation Volume: 6.855721337026807 Current Cell: [[1.61912863e+01 0.00000000e+00 0.00000000e+00] [4.75507710e-05 1.61912888e+01 0.00000000e+00] [7.35107645e-06 7.94823198e-06 1.61912880e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:40 -856.093074* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 174 Function evaluations: 370 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -856.093074* 0.0007 FIRE: 1 16:41:41 -856.093074* 0.0007 FIRE: 2 16:41:41 -856.093075* 0.0007 FIRE: 3 16:41:41 -856.093076* 0.0006 FIRE: 4 16:41:41 -856.093077* 0.0006 FIRE: 5 16:41:41 -856.093079* 0.0005 FIRE: 6 16:41:41 -856.093080* 0.0004 FIRE: 7 16:41:41 -856.093082* 0.0004 FIRE: 8 16:41:41 -856.093084* 0.0003 FIRE: 9 16:41:41 -856.093085* 0.0002 FIRE: 10 16:41:41 -856.093086* 0.0001 FIRE: 11 16:41:41 -856.093087* 0.0001 FIRE: 12 16:41:41 -856.093087* 0.0001 FIRE: 13 16:41:41 -856.093087* 0.0001 FIRE: 14 16:41:41 -856.093087* 0.0001 FIRE: 15 16:41:41 -856.093087* 0.0001 FIRE: 16 16:41:41 -856.093087* 0.0001 FIRE: 17 16:41:41 -856.093087* 0.0001 FIRE: 18 16:41:41 -856.093087* 0.0001 FIRE: 19 16:41:41 -856.093087* 0.0001 FIRE: 20 16:41:41 -856.093087* 0.0001 Optimization terminated successfully. Current function value: 0.706919 Iterations: 220 Function evaluations: 486 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7069189039405046 Vacancy Formation Energy (unrelaxed): 0.7262544256595902 Unrelaxed Cell Volume: 4251.528037542339 Relaxed Cell Volume: 4244.672316205312 Relaxation Volume: 6.855721337026807 Relaxed Cell Vector: [16.19128110433487, 1.7098191840045632e-06, 16.191281146260337, 6.549149040441892e-06, 1.199982910893852e-05, 16.19128124152953] Unrelaxed Cell Vector: [16.200000047683716, 0.0, 16.200000047683716, 0.0, 0.0, 16.200000047683716] Relaxed Cell: [[1.61912811e+01 0.00000000e+00 0.00000000e+00] [1.70981918e-06 1.61912811e+01 0.00000000e+00] [6.54914904e-06 1.19998291e-05 1.61912812e+01]] Unrelaxed Cell: [[16.20000005 0. 0. ] [ 0. 16.20000005 0. ] [ 0. 0. 16.20000005]] Supercell Size: 5 Unrelaxed Cell: [[20.25000006 0. 0. ] [ 0. 20.25000006 0. ] [ 0. 0. 20.25000006]] Unrelaxed Cell Vector: [20.250000059604645, 0.0, 20.250000059604645, 0.0, 0.0, 20.250000059604645] Unrelaxed Cell Energy: -1680.0000114522757 Energy of Unrelaxed Cell With Vacancy: -1680.0000114522757 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:43 -1675.913757* 0.0656 FIRE: 1 16:41:43 -1675.914755* 0.0630 FIRE: 2 16:41:43 -1675.916582* 0.0579 FIRE: 3 16:41:43 -1675.918943* 0.0505 FIRE: 4 16:41:43 -1675.921482* 0.0414 FIRE: 5 16:41:43 -1675.923865* 0.0320 FIRE: 6 16:41:43 -1675.925856* 0.0243 FIRE: 7 16:41:43 -1675.927356* 0.0161 FIRE: 8 16:41:43 -1675.928480* 0.0178 FIRE: 9 16:41:43 -1675.929199* 0.0167 FIRE: 10 16:41:43 -1675.929508* 0.0142 FIRE: 11 16:41:43 -1675.929556* 0.0138 FIRE: 12 16:41:43 -1675.929650* 0.0131 FIRE: 13 16:41:43 -1675.929780* 0.0121 FIRE: 14 16:41:43 -1675.929938* 0.0108 FIRE: 15 16:41:43 -1675.930111* 0.0092 FIRE: 16 16:41:43 -1675.930287* 0.0075 FIRE: 17 16:41:43 -1675.930453* 0.0055 FIRE: 18 16:41:43 -1675.930613* 0.0038 FIRE: 19 16:41:43 -1675.930751* 0.0038 FIRE: 20 16:41:43 -1675.930852* 0.0041 FIRE: 21 16:41:43 -1675.930908* 0.0039 FIRE: 22 16:41:43 -1675.930928* 0.0055 FIRE: 23 16:41:43 -1675.930932* 0.0054 FIRE: 24 16:41:43 -1675.930940* 0.0053 FIRE: 25 16:41:43 -1675.930951* 0.0050 FIRE: 26 16:41:43 -1675.930965* 0.0047 FIRE: 27 16:41:43 -1675.930982* 0.0044 FIRE: 28 16:41:43 -1675.930999* 0.0039 FIRE: 29 16:41:43 -1675.931017* 0.0035 FIRE: 30 16:41:43 -1675.931037* 0.0029 FIRE: 31 16:41:43 -1675.931058* 0.0024 FIRE: 32 16:41:43 -1675.931077* 0.0020 FIRE: 33 16:41:43 -1675.931095* 0.0014 FIRE: 34 16:41:43 -1675.931110* 0.0015 FIRE: 35 16:41:43 -1675.931123* 0.0019 FIRE: 36 16:41:43 -1675.931135* 0.0021 FIRE: 37 16:41:43 -1675.931148* 0.0020 FIRE: 38 16:41:43 -1675.931162* 0.0016 FIRE: 39 16:41:43 -1675.931177* 0.0014 FIRE: 40 16:41:43 -1675.931188* 0.0012 FIRE: 41 16:41:43 -1675.931190* 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707426 Iterations: 301 Function evaluations: 584 Current VFE: 0.7074256169312321 Energy of Supercell: -1680.0000114522757 Unrelaxed Cell Volume: 8303.765698324902 Current Relaxed Cell Volume: 8296.912221142211 Current Relaxation Volume: 6.853477182690767 Current Cell: [[2.02444267e+01 0.00000000e+00 0.00000000e+00] [4.72522223e-05 2.02444280e+01 0.00000000e+00] [3.60680310e-05 6.52714774e-05 2.02444276e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:48 -1675.932586* 0.0011 FIRE: 1 16:41:48 -1675.932587* 0.0010 FIRE: 2 16:41:48 -1675.932588* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707424 Iterations: 224 Function evaluations: 449 Current VFE: 0.7074236713760911 Energy of Supercell: -1680.0000114522757 Unrelaxed Cell Volume: 8303.765698324902 Current Relaxed Cell Volume: 8296.911171808275 Current Relaxation Volume: 6.85452651662672 Current Cell: [[ 2.02444265e+01 0.00000000e+00 0.00000000e+00] [ 8.18488296e-07 2.02444264e+01 0.00000000e+00] [-1.88689644e-06 -1.81453151e-06 2.02444268e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:51 -1675.932588* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707424 Iterations: 123 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:53 -1675.932588* 0.0008 FIRE: 1 16:41:53 -1675.932588* 0.0008 FIRE: 2 16:41:53 -1675.932589* 0.0007 FIRE: 3 16:41:53 -1675.932590* 0.0005 FIRE: 4 16:41:53 -1675.932591* 0.0004 FIRE: 5 16:41:53 -1675.932592* 0.0002 FIRE: 6 16:41:53 -1675.932592* 0.0002 FIRE: 7 16:41:53 -1675.932592* 0.0003 FIRE: 8 16:41:53 -1675.932592* 0.0003 FIRE: 9 16:41:53 -1675.932592* 0.0003 FIRE: 10 16:41:53 -1675.932592* 0.0003 FIRE: 11 16:41:53 -1675.932592* 0.0003 FIRE: 12 16:41:53 -1675.932592* 0.0003 FIRE: 13 16:41:53 -1675.932592* 0.0002 FIRE: 14 16:41:53 -1675.932592* 0.0002 FIRE: 15 16:41:53 -1675.932592* 0.0002 FIRE: 16 16:41:53 -1675.932592* 0.0001 FIRE: 17 16:41:53 -1675.932592* 0.0001 FIRE: 18 16:41:53 -1675.932592* 0.0001 FIRE: 19 16:41:53 -1675.932593* 0.0001 FIRE: 20 16:41:53 -1675.932593* 0.0001 Optimization terminated successfully. Current function value: 0.707419 Iterations: 189 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7074188388789935 Vacancy Formation Energy (unrelaxed): 0.7262544256620913 Unrelaxed Cell Volume: 8303.765698324902 Relaxed Cell Volume: 8296.911171808275 Relaxation Volume: 6.85452651662672 Relaxed Cell Vector: [20.24442250318787, 8.075079651998937e-07, 20.244424484340023, -1.9384990524623916e-06, -1.8848191085175647e-06, 20.244422142512903] Unrelaxed Cell Vector: [20.250000059604645, 0.0, 20.250000059604645, 0.0, 0.0, 20.250000059604645] Relaxed Cell: [[ 2.02444225e+01 0.00000000e+00 0.00000000e+00] [ 8.07507965e-07 2.02444245e+01 0.00000000e+00] [-1.93849905e-06 -1.88481911e-06 2.02444221e+01]] Unrelaxed Cell: [[20.25000006 0. 0. ] [ 0. 20.25000006 0. ] [ 0. 0. 20.25000006]] Supercell Size: 6 Unrelaxed Cell: [[24.30000007 0. 0. ] [ 0. 24.30000007 0. ] [ 0. 0. 24.30000007]] Unrelaxed Cell Vector: [24.300000071525574, 0.0, 24.300000071525574, 0.0, 0.0, 24.300000071525574] Unrelaxed Cell Energy: -2903.0400197917406 Energy of Unrelaxed Cell With Vacancy: -2903.0400197917406 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:56 -2898.953765* 0.0656 FIRE: 1 16:41:56 -2898.954763* 0.0630 FIRE: 2 16:41:56 -2898.956591* 0.0579 FIRE: 3 16:41:56 -2898.958952* 0.0505 FIRE: 4 16:41:56 -2898.961492* 0.0414 FIRE: 5 16:41:56 -2898.963877* 0.0320 FIRE: 6 16:41:56 -2898.965870* 0.0243 FIRE: 7 16:41:56 -2898.967375* 0.0161 FIRE: 8 16:41:56 -2898.968508* 0.0178 FIRE: 9 16:41:56 -2898.969244* 0.0167 FIRE: 10 16:41:56 -2898.969582* 0.0142 FIRE: 11 16:41:56 -2898.969632* 0.0138 FIRE: 12 16:41:56 -2898.969728* 0.0131 FIRE: 13 16:41:56 -2898.969863* 0.0121 FIRE: 14 16:41:56 -2898.970026* 0.0108 FIRE: 15 16:41:56 -2898.970206* 0.0092 FIRE: 16 16:41:56 -2898.970389* 0.0074 FIRE: 17 16:41:56 -2898.970564* 0.0055 FIRE: 18 16:41:56 -2898.970735* 0.0037 FIRE: 19 16:41:56 -2898.970887* 0.0039 FIRE: 20 16:41:56 -2898.971005* 0.0041 FIRE: 21 16:41:56 -2898.971083* 0.0040 FIRE: 22 16:41:56 -2898.971130* 0.0056 FIRE: 23 16:41:56 -2898.971164* 0.0065 FIRE: 24 16:41:56 -2898.971206* 0.0069 FIRE: 25 16:41:56 -2898.971268* 0.0071 FIRE: 26 16:41:56 -2898.971345* 0.0062 FIRE: 27 16:41:56 -2898.971417* 0.0041 FIRE: 28 16:41:56 -2898.971452* 0.0033 FIRE: 29 16:41:56 -2898.971459* 0.0031 FIRE: 30 16:41:56 -2898.971470* 0.0029 FIRE: 31 16:41:56 -2898.971485* 0.0025 FIRE: 32 16:41:56 -2898.971502* 0.0021 FIRE: 33 16:41:56 -2898.971517* 0.0016 FIRE: 34 16:41:56 -2898.971530* 0.0010 FIRE: 35 16:41:56 -2898.971539* 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707674 Iterations: 235 Function evaluations: 478 Current VFE: 0.7076738414366446 Energy of Supercell: -2903.0400197917406 Unrelaxed Cell Volume: 14348.907126705417 Current Relaxed Cell Volume: 14342.05930915897 Current Relaxation Volume: 6.847817546446095 Current Cell: [[2.42961362e+01 0.00000000e+00 0.00000000e+00] [4.87890251e-05 2.42961310e+01 0.00000000e+00] [7.93898711e-05 1.51001759e-05 2.42961343e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:01 -2898.972346* 0.0013 FIRE: 1 16:42:01 -2898.972347* 0.0012 FIRE: 2 16:42:01 -2898.972349* 0.0011 FIRE: 3 16:42:01 -2898.972351* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 228 Function evaluations: 445 Current VFE: 0.7076683985728778 Energy of Supercell: -2903.0400197917406 Unrelaxed Cell Volume: 14348.907126705417 Current Relaxed Cell Volume: 14342.055036688931 Current Relaxation Volume: 6.852090016485818 Current Cell: [[ 2.42961301e+01 0.00000000e+00 0.00000000e+00] [-3.51665363e-06 2.42961323e+01 0.00000000e+00] [ 7.82216088e-07 1.30099729e-05 2.42961319e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:06 -2898.972351* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 124 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:09 -2898.972351* 0.0009 FIRE: 1 16:42:09 -2898.972352* 0.0008 FIRE: 2 16:42:09 -2898.972353* 0.0007 FIRE: 3 16:42:09 -2898.972355* 0.0006 FIRE: 4 16:42:09 -2898.972357* 0.0005 FIRE: 5 16:42:09 -2898.972359* 0.0005 FIRE: 6 16:42:09 -2898.972362* 0.0005 FIRE: 7 16:42:09 -2898.972364* 0.0004 FIRE: 8 16:42:09 -2898.972365* 0.0003 FIRE: 9 16:42:09 -2898.972367* 0.0004 FIRE: 10 16:42:09 -2898.972368* 0.0004 FIRE: 11 16:42:09 -2898.972369* 0.0004 FIRE: 12 16:42:09 -2898.972369* 0.0004 FIRE: 13 16:42:09 -2898.972369* 0.0004 FIRE: 14 16:42:09 -2898.972369* 0.0003 FIRE: 15 16:42:09 -2898.972369* 0.0003 FIRE: 16 16:42:09 -2898.972369* 0.0003 FIRE: 17 16:42:09 -2898.972369* 0.0002 FIRE: 18 16:42:09 -2898.972369* 0.0002 FIRE: 19 16:42:09 -2898.972369* 0.0002 FIRE: 20 16:42:09 -2898.972369* 0.0001 Optimization terminated successfully. Current function value: 0.707651 Iterations: 171 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7076506230791892 Vacancy Formation Energy (unrelaxed): 0.7262544256664114 Unrelaxed Cell Volume: 14348.907126705417 Relaxed Cell Volume: 14342.055036688931 Relaxation Volume: 6.852090016485818 Relaxed Cell Vector: [24.296128941237388, -3.610186746284476e-06, 24.296126625112176, 8.015470299615223e-07, 1.2643266515028961e-05, 24.296126304941463] Unrelaxed Cell Vector: [24.300000071525574, 0.0, 24.300000071525574, 0.0, 0.0, 24.300000071525574] Relaxed Cell: [[ 2.42961289e+01 0.00000000e+00 0.00000000e+00] [-3.61018675e-06 2.42961266e+01 0.00000000e+00] [ 8.01547030e-07 1.26432665e-05 2.42961263e+01]] Unrelaxed Cell: [[24.30000007 0. 0. ] [ 0. 24.30000007 0. ] [ 0. 0. 24.30000007]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7262544256595902, 0.7262544256620913, 0.7262544256664114] Formation Energy By Size: [0.7069189039405046, 0.7074188388789935, 0.7076506230791892] Relaxation Volume By Size: [6.855721337026807, 6.85452651662672, 6.852090016485818] [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: [0.72625443 0.72625443] Fitting Results: (array([ 7.26254426e-01, -3.28020631e-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: [0.7069189 0.70741884] Fitting Results: (array([ 0.70794336, -0.06556524]), 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: [6.85572134 6.85452652] Fitting Results: (array([6.85327293, 0.15669776]), 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: [0.72625443 0.72625443] Fitting Results: (array([ 7.26254426e-01, -1.28183729e-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: [0.70741884 0.70765062] Fitting Results: (array([ 0.70796901, -0.06877114]), 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: [6.85452652 6.85209002] Fitting Results: (array([6.84874318, 0.72291762]), 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: [0.72625443 0.72625443 0.72625443] Fitting Results: (array([ 7.26254426e-01, -5.70548177e-10]), array([3.15553795e-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: [0.7069189 0.70741884 0.70765062] Fitting Results: (array([ 0.70795464, -0.06638049]), array([3.5650996e-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: [6.85572134 6.85452652 6.85209002] Fitting Results: (array([6.8512807, 0.3006863]), array([1.11209616e-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: [0.72625443 0.72625443 0.72625443] Fitting Results: (array([ 7.26254426e-01, -5.41841167e-09, 1.68300790e-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: [0.7069189 0.70741884 0.70765062] Fitting Results: (array([ 0.70798973, -0.08267531, 0.05656988]), 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: [6.85572134 6.85452652 6.85209002] Fitting Results: (array([ 6.84508337, 3.17864693, -9.99126828]), 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: [0.72625443 0.72625443 0.72625443] Fitting Results: (array([ 7.26254426e-01, -3.12927675e-09, 3.25326468e-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: [0.7069189 0.70741884 0.70765062] Fitting Results: (array([ 0.70798369, -0.07498098, 0.10934993]), 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: [6.85572134 6.85452652 6.85209002] Fitting Results: (array([ 6.84614922, 1.81968949, -19.31318341]), 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: [0.72625443 0.72625443 0.72625443] Fitting Results: (array([ 7.26254426e-01, -2.37733581e-09, 8.67442655e-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: [0.7069189 0.70741884 0.70765062] Fitting Results: (array([ 0.70797981, -0.07245353, 0.29156803]), 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: [6.85572134 6.85452652 6.85209002] Fitting Results: (array([ 6.84683591, 1.37329564, -51.49620684]), 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: [[0.726254425664715, 0.7262544256723459], [0.7262544256680711], [0.7262544256785106], [0.7262544256767154], [0.7262544256755582]] Formation Energy Fits By Size: [[0.7079433607816701, 0.7079690079695682], [0.7079546406974112], [0.7079897295385983], [0.7079836947739887], [0.707979806785525]] Relaxation Volume Fits By Size: [[6.853272934567609, 6.848743175632931], [6.851280696692867], [6.845083370400936], [6.846149219375052], [6.84683590871306]] [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" 0.7262544256723459 "source-unit" "eV" "source-std-uncert-value" 1.777549368853322e-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" 4.050000011920929 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000011920929 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000011920929 "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" 3.3600000229052074 "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" 4.050000011920929 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050000011920929 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050000011920929 "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" 0.7079690079695682 "source-unit" "eV" "source-std-uncert-value" 2.7301128162409964e-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" 4.050000011920929 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000011920929 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000011920929 "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" 3.3600000229052074 "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" 4.050000011920929 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050000011920929 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050000011920929 "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" 6.848743175632931 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008194856242303422 } "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" 4.050000011920929 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000011920929 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000011920929 "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" ] } } ]