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_Mishin_2004_NiAl__MO_101214310689_005 [4.049999862909317] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19999945 0. 0. ] [ 0. 16.19999945 0. ] [ 0. 0. 16.19999945]] Unrelaxed Cell Vector: [16.199999451637268, 0.0, 16.199999451637268, 0.0, 0.0, 16.199999451637268] Unrelaxed Cell Energy: -860.1600057816139 Energy of Unrelaxed Cell With Vacancy: -860.1600057816139 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:37 -856.073752* 0.0656 FIRE: 1 16:41:37 -856.074748* 0.0630 FIRE: 2 16:41:37 -856.076573* 0.0579 FIRE: 3 16:41:37 -856.078928* 0.0505 FIRE: 4 16:41:37 -856.081456* 0.0413 FIRE: 5 16:41:37 -856.083819* 0.0319 FIRE: 6 16:41:37 -856.085775* 0.0241 FIRE: 7 16:41:37 -856.087224* 0.0158 FIRE: 8 16:41:37 -856.088271* 0.0176 FIRE: 9 16:41:37 -856.088883* 0.0164 FIRE: 10 16:41:37 -856.089053* 0.0144 FIRE: 11 16:41:37 -856.089098* 0.0140 FIRE: 12 16:41:37 -856.089186* 0.0133 FIRE: 13 16:41:37 -856.089308* 0.0123 FIRE: 14 16:41:37 -856.089455* 0.0110 FIRE: 15 16:41:37 -856.089614* 0.0095 FIRE: 16 16:41:37 -856.089774* 0.0077 FIRE: 17 16:41:37 -856.089923* 0.0060 FIRE: 18 16:41:37 -856.090062* 0.0045 FIRE: 19 16:41:37 -856.090174* 0.0037 FIRE: 20 16:41:37 -856.090241* 0.0038 FIRE: 21 16:41:37 -856.090256* 0.0036 FIRE: 22 16:41:37 -856.090258* 0.0035 FIRE: 23 16:41:37 -856.090261* 0.0035 FIRE: 24 16:41:37 -856.090265* 0.0034 FIRE: 25 16:41:37 -856.090271* 0.0032 FIRE: 26 16:41:37 -856.090278* 0.0030 FIRE: 27 16:41:37 -856.090285* 0.0028 FIRE: 28 16:41:37 -856.090293* 0.0026 FIRE: 29 16:41:37 -856.090301* 0.0023 FIRE: 30 16:41:37 -856.090310* 0.0019 FIRE: 31 16:41:37 -856.090318* 0.0015 FIRE: 32 16:41:37 -856.090326* 0.0011 FIRE: 33 16:41:37 -856.090333* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706949 Iterations: 265 Function evaluations: 522 Current VFE: 0.7069488589302182 Energy of Supercell: -860.1600057816139 Unrelaxed Cell Volume: 4251.527568263072 Current Relaxed Cell Volume: 4244.680797364168 Current Relaxation Volume: 6.846770898903742 Current Cell: [[1.61912982e+01 0.00000000e+00 0.00000000e+00] [5.72797529e-05 1.61912989e+01 0.00000000e+00] [4.25459153e-05 3.76135490e-05 1.61912984e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:39 -856.093057* 0.0019 FIRE: 1 16:41:39 -856.093058* 0.0019 FIRE: 2 16:41:39 -856.093060* 0.0017 FIRE: 3 16:41:39 -856.093063* 0.0015 FIRE: 4 16:41:39 -856.093067* 0.0013 FIRE: 5 16:41:39 -856.093070* 0.0010 FIRE: 6 16:41:39 -856.093074* 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 270 Function evaluations: 505 Current VFE: 0.706932028289657 Energy of Supercell: -860.1600057816139 Unrelaxed Cell Volume: 4251.527568263072 Current Relaxed Cell Volume: 4244.672243506425 Current Relaxation Volume: 6.855324756646951 Current Cell: [[ 1.61912868e+01 0.00000000e+00 0.00000000e+00] [-7.11861264e-06 1.61912884e+01 0.00000000e+00] [ 3.39609808e-05 2.95391604e-05 1.61912875e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -856.093074* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 206 Function evaluations: 423 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:43 -856.093074* 0.0007 FIRE: 1 16:41:43 -856.093074* 0.0007 FIRE: 2 16:41:43 -856.093075* 0.0007 FIRE: 3 16:41:43 -856.093076* 0.0006 FIRE: 4 16:41:43 -856.093077* 0.0006 FIRE: 5 16:41:43 -856.093079* 0.0005 FIRE: 6 16:41:43 -856.093080* 0.0004 FIRE: 7 16:41:43 -856.093082* 0.0004 FIRE: 8 16:41:43 -856.093084* 0.0003 FIRE: 9 16:41:43 -856.093085* 0.0002 FIRE: 10 16:41:43 -856.093086* 0.0001 FIRE: 11 16:41:43 -856.093087* 0.0001 FIRE: 12 16:41:43 -856.093087* 0.0001 FIRE: 13 16:41:43 -856.093087* 0.0001 FIRE: 14 16:41:43 -856.093087* 0.0001 FIRE: 15 16:41:43 -856.093087* 0.0001 FIRE: 16 16:41:43 -856.093087* 0.0001 FIRE: 17 16:41:43 -856.093087* 0.0001 FIRE: 18 16:41:43 -856.093087* 0.0001 FIRE: 19 16:41:43 -856.093087* 0.0001 FIRE: 20 16:41:43 -856.093087* 0.0001 Optimization terminated successfully. Current function value: 0.706919 Iterations: 325 Function evaluations: 641 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7069188002900546 Vacancy Formation Energy (unrelaxed): 0.7262540901720058 Unrelaxed Cell Volume: 4251.527568263072 Relaxed Cell Volume: 4244.672243506425 Relaxation Volume: 6.855324756646951 Relaxed Cell Vector: [16.19128216045574, -1.923177396189222e-05, 16.19128112040874, 3.897987855520382e-06, 5.185412113547476e-06, 16.1912802511418] Unrelaxed Cell Vector: [16.199999451637268, 0.0, 16.199999451637268, 0.0, 0.0, 16.199999451637268] Relaxed Cell: [[ 1.61912822e+01 0.00000000e+00 0.00000000e+00] [-1.92317740e-05 1.61912811e+01 0.00000000e+00] [ 3.89798786e-06 5.18541211e-06 1.61912803e+01]] Unrelaxed Cell: [[16.19999945 0. 0. ] [ 0. 16.19999945 0. ] [ 0. 0. 16.19999945]] Supercell Size: 5 Unrelaxed Cell: [[20.24999931 0. 0. ] [ 0. 20.24999931 0. ] [ 0. 0. 20.24999931]] Unrelaxed Cell Vector: [20.249999314546585, 0.0, 20.249999314546585, 0.0, 0.0, 20.249999314546585] Unrelaxed Cell Energy: -1680.0000112925275 Energy of Unrelaxed Cell With Vacancy: -1680.0000112925275 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:46 -1675.913757* 0.0656 FIRE: 1 16:41:46 -1675.914755* 0.0630 FIRE: 2 16:41:46 -1675.916582* 0.0579 FIRE: 3 16:41:46 -1675.918943* 0.0505 FIRE: 4 16:41:46 -1675.921482* 0.0414 FIRE: 5 16:41:46 -1675.923866* 0.0320 FIRE: 6 16:41:46 -1675.925856* 0.0243 FIRE: 7 16:41:46 -1675.927356* 0.0161 FIRE: 8 16:41:46 -1675.928480* 0.0178 FIRE: 9 16:41:46 -1675.929199* 0.0167 FIRE: 10 16:41:46 -1675.929508* 0.0142 FIRE: 11 16:41:46 -1675.929557* 0.0138 FIRE: 12 16:41:46 -1675.929650* 0.0131 FIRE: 13 16:41:46 -1675.929781* 0.0121 FIRE: 14 16:41:46 -1675.929938* 0.0108 FIRE: 15 16:41:46 -1675.930111* 0.0092 FIRE: 16 16:41:46 -1675.930287* 0.0075 FIRE: 17 16:41:46 -1675.930453* 0.0055 FIRE: 18 16:41:46 -1675.930613* 0.0038 FIRE: 19 16:41:46 -1675.930751* 0.0038 FIRE: 20 16:41:46 -1675.930852* 0.0041 FIRE: 21 16:41:46 -1675.930908* 0.0039 FIRE: 22 16:41:46 -1675.930928* 0.0055 FIRE: 23 16:41:46 -1675.930932* 0.0054 FIRE: 24 16:41:46 -1675.930940* 0.0053 FIRE: 25 16:41:46 -1675.930951* 0.0050 FIRE: 26 16:41:46 -1675.930966* 0.0047 FIRE: 27 16:41:46 -1675.930982* 0.0044 FIRE: 28 16:41:46 -1675.930999* 0.0039 FIRE: 29 16:41:46 -1675.931018* 0.0035 FIRE: 30 16:41:46 -1675.931037* 0.0029 FIRE: 31 16:41:46 -1675.931058* 0.0024 FIRE: 32 16:41:46 -1675.931077* 0.0020 FIRE: 33 16:41:46 -1675.931095* 0.0014 FIRE: 34 16:41:46 -1675.931110* 0.0015 FIRE: 35 16:41:46 -1675.931123* 0.0019 FIRE: 36 16:41:46 -1675.931135* 0.0021 FIRE: 37 16:41:46 -1675.931148* 0.0020 FIRE: 38 16:41:46 -1675.931162* 0.0016 FIRE: 39 16:41:46 -1675.931177* 0.0014 FIRE: 40 16:41:46 -1675.931188* 0.0012 FIRE: 41 16:41:46 -1675.931190* 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707425 Iterations: 249 Function evaluations: 507 Current VFE: 0.7074254621443288 Energy of Supercell: -1680.0000112925275 Unrelaxed Cell Volume: 8303.764781763804 Current Relaxed Cell Volume: 8296.911362080646 Current Relaxation Volume: 6.853419683158791 Current Cell: [[2.02444266e+01 0.00000000e+00 0.00000000e+00] [9.61355199e-05 2.02444266e+01 0.00000000e+00] [4.15884151e-05 3.51521737e-05 2.02444270e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:50 -1675.932586* 0.0011 FIRE: 1 16:41:50 -1675.932587* 0.0010 FIRE: 2 16:41:50 -1675.932588* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707424 Iterations: 267 Function evaluations: 505 Current VFE: 0.7074235083446183 Energy of Supercell: -1680.0000112925275 Unrelaxed Cell Volume: 8303.764781763804 Current Relaxed Cell Volume: 8296.910903885868 Current Relaxation Volume: 6.853877877936611 Current Cell: [[ 2.02444283e+01 0.00000000e+00 0.00000000e+00] [-2.38062325e-07 2.02444245e+01 0.00000000e+00] [-6.06799804e-07 4.52536353e-06 2.02444263e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:53 -1675.932588* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707424 Iterations: 125 Function evaluations: 305 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:55 -1675.932588* 0.0008 FIRE: 1 16:41:55 -1675.932588* 0.0008 FIRE: 2 16:41:55 -1675.932589* 0.0007 FIRE: 3 16:41:55 -1675.932590* 0.0005 FIRE: 4 16:41:55 -1675.932591* 0.0004 FIRE: 5 16:41:55 -1675.932592* 0.0002 FIRE: 6 16:41:55 -1675.932592* 0.0002 FIRE: 7 16:41:55 -1675.932592* 0.0003 FIRE: 8 16:41:55 -1675.932592* 0.0003 FIRE: 9 16:41:55 -1675.932592* 0.0003 FIRE: 10 16:41:55 -1675.932592* 0.0003 FIRE: 11 16:41:55 -1675.932592* 0.0003 FIRE: 12 16:41:55 -1675.932592* 0.0003 FIRE: 13 16:41:55 -1675.932592* 0.0002 FIRE: 14 16:41:55 -1675.932592* 0.0002 FIRE: 15 16:41:55 -1675.932592* 0.0002 FIRE: 16 16:41:55 -1675.932592* 0.0001 FIRE: 17 16:41:55 -1675.932592* 0.0001 FIRE: 18 16:41:56 -1675.932592* 0.0001 FIRE: 19 16:41:56 -1675.932593* 0.0001 FIRE: 20 16:41:56 -1675.932593* 0.0001 Optimization terminated successfully. Current function value: 0.707419 Iterations: 174 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7074186745878706 Vacancy Formation Energy (unrelaxed): 0.7262540901681405 Unrelaxed Cell Volume: 8303.764781763804 Relaxed Cell Volume: 8296.910903885868 Relaxation Volume: 6.853877877936611 Relaxed Cell Vector: [20.244422522549474, -2.4404360807597e-07, 20.24442151390043, -6.14882789275244e-07, 4.432012742416663e-06, 20.244423030403276] Unrelaxed Cell Vector: [20.249999314546585, 0.0, 20.249999314546585, 0.0, 0.0, 20.249999314546585] Relaxed Cell: [[ 2.02444225e+01 0.00000000e+00 0.00000000e+00] [-2.44043608e-07 2.02444215e+01 0.00000000e+00] [-6.14882789e-07 4.43201274e-06 2.02444230e+01]] Unrelaxed Cell: [[20.24999931 0. 0. ] [ 0. 20.24999931 0. ] [ 0. 0. 20.24999931]] Supercell Size: 6 Unrelaxed Cell: [[24.29999918 0. 0. ] [ 0. 24.29999918 0. ] [ 0. 0. 24.29999918]] Unrelaxed Cell Vector: [24.299999177455902, 0.0, 24.299999177455902, 0.0, 0.0, 24.299999177455902] Unrelaxed Cell Energy: -2903.04001951568 Energy of Unrelaxed Cell With Vacancy: -2903.04001951568 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:59 -2898.953765* 0.0656 FIRE: 1 16:41:59 -2898.954763* 0.0630 FIRE: 2 16:41:59 -2898.956591* 0.0579 FIRE: 3 16:41:59 -2898.958952* 0.0505 FIRE: 4 16:41:59 -2898.961492* 0.0414 FIRE: 5 16:41:59 -2898.963877* 0.0320 FIRE: 6 16:41:59 -2898.965870* 0.0243 FIRE: 7 16:41:59 -2898.967375* 0.0161 FIRE: 8 16:41:59 -2898.968508* 0.0178 FIRE: 9 16:41:59 -2898.969244* 0.0167 FIRE: 10 16:41:59 -2898.969582* 0.0142 FIRE: 11 16:41:59 -2898.969632* 0.0138 FIRE: 12 16:41:59 -2898.969728* 0.0131 FIRE: 13 16:41:59 -2898.969863* 0.0121 FIRE: 14 16:41:59 -2898.970026* 0.0108 FIRE: 15 16:41:59 -2898.970206* 0.0092 FIRE: 16 16:41:59 -2898.970389* 0.0074 FIRE: 17 16:41:59 -2898.970564* 0.0055 FIRE: 18 16:41:59 -2898.970735* 0.0037 FIRE: 19 16:41:59 -2898.970887* 0.0039 FIRE: 20 16:41:59 -2898.971005* 0.0041 FIRE: 21 16:41:59 -2898.971083* 0.0040 FIRE: 22 16:41:59 -2898.971130* 0.0056 FIRE: 23 16:41:59 -2898.971164* 0.0065 FIRE: 24 16:41:59 -2898.971206* 0.0069 FIRE: 25 16:41:59 -2898.971268* 0.0071 FIRE: 26 16:41:59 -2898.971345* 0.0062 FIRE: 27 16:41:59 -2898.971417* 0.0041 FIRE: 28 16:41:59 -2898.971453* 0.0033 FIRE: 29 16:41:59 -2898.971459* 0.0031 FIRE: 30 16:41:59 -2898.971470* 0.0029 FIRE: 31 16:41:59 -2898.971486* 0.0025 FIRE: 32 16:41:59 -2898.971502* 0.0021 FIRE: 33 16:41:59 -2898.971517* 0.0016 FIRE: 34 16:41:59 -2898.971530* 0.0010 FIRE: 35 16:41:59 -2898.971539* 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707674 Iterations: 239 Function evaluations: 482 Current VFE: 0.7076736459584936 Energy of Supercell: -2903.04001951568 Unrelaxed Cell Volume: 14348.905542887838 Current Relaxed Cell Volume: 14342.056668596357 Current Relaxation Volume: 6.848874291481479 Current Cell: [[2.42961322e+01 0.00000000e+00 0.00000000e+00] [3.81007460e-05 2.42961318e+01 0.00000000e+00] [4.48935504e-05 6.63738022e-05 2.42961331e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:04 -2898.972346* 0.0013 FIRE: 1 16:42:04 -2898.972347* 0.0012 FIRE: 2 16:42:04 -2898.972349* 0.0011 FIRE: 3 16:42:04 -2898.972351* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 255 Function evaluations: 491 Current VFE: 0.7076682045999405 Energy of Supercell: -2903.04001951568 Unrelaxed Cell Volume: 14348.905542887838 Current Relaxed Cell Volume: 14342.053762438321 Current Relaxation Volume: 6.851780449516809 Current Cell: [[ 2.42961304e+01 0.00000000e+00 0.00000000e+00] [ 1.35380868e-06 2.42961303e+01 0.00000000e+00] [ 2.06612942e-08 -1.90264444e-06 2.42961314e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:09 -2898.972351* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 101 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:11 -2898.972351* 0.0009 FIRE: 1 16:42:11 -2898.972352* 0.0008 FIRE: 2 16:42:11 -2898.972353* 0.0007 FIRE: 3 16:42:11 -2898.972355* 0.0006 FIRE: 4 16:42:11 -2898.972357* 0.0005 FIRE: 5 16:42:11 -2898.972359* 0.0005 FIRE: 6 16:42:11 -2898.972361* 0.0005 FIRE: 7 16:42:11 -2898.972363* 0.0004 FIRE: 8 16:42:11 -2898.972365* 0.0003 FIRE: 9 16:42:11 -2898.972367* 0.0004 FIRE: 10 16:42:11 -2898.972368* 0.0004 FIRE: 11 16:42:11 -2898.972368* 0.0004 FIRE: 12 16:42:11 -2898.972369* 0.0004 FIRE: 13 16:42:11 -2898.972369* 0.0004 FIRE: 14 16:42:11 -2898.972369* 0.0003 FIRE: 15 16:42:11 -2898.972369* 0.0003 FIRE: 16 16:42:11 -2898.972369* 0.0003 FIRE: 17 16:42:11 -2898.972369* 0.0002 FIRE: 18 16:42:11 -2898.972369* 0.0002 FIRE: 19 16:42:11 -2898.972369* 0.0002 FIRE: 20 16:42:11 -2898.972369* 0.0001 Optimization terminated successfully. Current function value: 0.707650 Iterations: 183 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7076504244919306 Vacancy Formation Energy (unrelaxed): 0.726254090186103 Unrelaxed Cell Volume: 14348.905542887838 Relaxed Cell Volume: 14342.053762438321 Relaxation Volume: 6.851780449516809 Relaxed Cell Vector: [24.296126290241894, 1.3863218578101552e-06, 24.296126304187197, 2.0894504906605982e-08, -1.8814252401199411e-06, 24.296127891025527] Unrelaxed Cell Vector: [24.299999177455902, 0.0, 24.299999177455902, 0.0, 0.0, 24.299999177455902] Relaxed Cell: [[ 2.42961263e+01 0.00000000e+00 0.00000000e+00] [ 1.38632186e-06 2.42961263e+01 0.00000000e+00] [ 2.08945049e-08 -1.88142524e-06 2.42961279e+01]] Unrelaxed Cell: [[24.29999918 0. 0. ] [ 0. 24.29999918 0. ] [ 0. 0. 24.29999918]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7262540901720058, 0.7262540901681405, 0.726254090186103] Formation Energy By Size: [0.7069188002900546, 0.7074186745878706, 0.7076504244919306] Relaxation Volume By Size: [6.855324756646951, 6.853877877936611, 6.851780449516809] [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: [0.72625409 0.72625409] Fitting Results: (array([7.26254090e-01, 5.06918504e-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: [0.7069188 0.70741867] Fitting Results: (array([ 0.70794313, -0.06555728]), 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: [6.85532476 6.85387788] Fitting Results: (array([6.85235984, 0.18975458]), 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: [0.72625409 0.72625409] Fitting Results: (array([ 7.26254090e-01, -5.32962191e-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: [0.70741867 0.70765042] Fitting Results: (array([ 0.70796876, -0.06876096]), 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: [6.85387788 6.85178045] Fitting Results: (array([6.84889937, 0.62231393]), 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: [0.72625409 0.72625409 0.72625409] Fitting Results: (array([ 7.26254090e-01, -9.77284081e-10]), array([1.18159895e-22]), 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: [0.7069188 0.70741867 0.70765042] Fitting Results: (array([ 0.7079544 , -0.06637197]), array([3.56015739e-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: [6.85532476 6.85387788 6.85178045] Fitting Results: (array([6.85083789, 0.29975353]), array([6.49028139e-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: [0.72625409 0.72625409 0.72625409] Fitting Results: (array([ 7.26254090e-01, -3.06425828e-08, 1.02987496e-07]), 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: [0.7069188 0.70741867 0.70765042] Fitting Results: (array([ 0.70798947, -0.08265549, 0.05653066]), 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: [6.85532476 6.85387788 6.85178045] Fitting Results: (array([ 6.84610349, 2.49834957, -7.63275308]), 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: [0.72625409 0.72625409 0.72625409] Fitting Results: (array([ 7.26254090e-01, -1.66347892e-08, 1.99075466e-07]), 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: [0.7069188 0.70741867 0.70765042] Fitting Results: (array([ 0.70798344, -0.0749665 , 0.10927411]), 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: [6.85532476 6.85387788 6.85178045] Fitting Results: (array([ 6.84691773, 1.46018442, -14.75415893]), 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: [0.72625409 0.72625409 0.72625409] Fitting Results: (array([ 7.26254090e-01, -1.20334731e-08, 5.30810027e-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: [0.7069188 0.70741867 0.70765042] Fitting Results: (array([ 0.70797955, -0.0724408 , 0.29136586]), 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: [6.85532476 6.85387788 6.85178045] Fitting Results: (array([ 6.84744232, 1.11916525, -39.34013382]), 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: [[0.7262540901640846, 0.7262540902107771], [0.7262540901846204], [0.7262540902485013], [0.726254090237515], [0.7262540902304362]] Formation Energy Fits By Size: [[0.707943132867546, 0.7079687622722328], [0.7079544049620351], [0.7079894694733708], [0.7079834388931378], [0.707979553600522]] Relaxation Volume Fits By Size: [[6.852359841256906, 6.848899366522577], [6.850837886351637], [6.8461034862736465], [6.846917733455167], [6.84744232452917]] [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" 0.7262540902107771 "source-unit" "eV" "source-std-uncert-value" 1.7780108009941617e-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" 4.049999862909317 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999862909317 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999862909317 "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" 3.3600000225848503 "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" 4.049999862909317 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049999862909317 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049999862909317 "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" 0.7079687622722328 "source-unit" "eV" "source-std-uncert-value" 2.7293230292757843e-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" 4.049999862909317 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999862909317 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999862909317 "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" 3.3600000225848503 "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" 4.049999862909317 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049999862909317 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049999862909317 "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" 6.848899366522577 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0074227212857906535 } "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" 4.049999862909317 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999862909317 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999862909317 "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" ] } } ]