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: Cu fcc EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 [3.615034341812134] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46013737 0. 0. ] [ 0. 14.46013737 0. ] [ 0. 0. 14.46013737]] Unrelaxed Cell Vector: [14.460137367248535, 0.0, 14.460137367248535, 0.0, 0.0, 14.460137367248535] Unrelaxed Cell Energy: -906.2535811597405 Energy of Unrelaxed Cell With Vacancy: -906.2535811597405 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:04 -901.396926* 0.1522 FIRE: 1 18:33:04 -901.399853* 0.1425 FIRE: 2 18:33:04 -901.405010* 0.1238 FIRE: 3 18:33:04 -901.411205* 0.0974 FIRE: 4 18:33:04 -901.417090* 0.0654 FIRE: 5 18:33:04 -901.421555* 0.0307 FIRE: 6 18:33:04 -901.424119* 0.0294 FIRE: 7 18:33:04 -901.425054* 0.0281 FIRE: 8 18:33:04 -901.425142* 0.0274 FIRE: 9 18:33:04 -901.425311* 0.0259 FIRE: 10 18:33:04 -901.425547* 0.0236 FIRE: 11 18:33:04 -901.425835* 0.0208 FIRE: 12 18:33:04 -901.426153* 0.0179 FIRE: 13 18:33:04 -901.426479* 0.0156 FIRE: 14 18:33:04 -901.426793* 0.0131 FIRE: 15 18:33:04 -901.427105* 0.0101 FIRE: 16 18:33:04 -901.427388* 0.0093 FIRE: 17 18:33:04 -901.427617* 0.0087 FIRE: 18 18:33:04 -901.427784* 0.0122 FIRE: 19 18:33:04 -901.427901* 0.0161 FIRE: 20 18:33:04 -901.427997* 0.0180 FIRE: 21 18:33:04 -901.428096* 0.0173 FIRE: 22 18:33:04 -901.428192* 0.0139 FIRE: 23 18:33:04 -901.428248* 0.0077 FIRE: 24 18:33:04 -901.428257* 0.0075 FIRE: 25 18:33:04 -901.428274* 0.0071 FIRE: 26 18:33:04 -901.428297* 0.0065 FIRE: 27 18:33:04 -901.428325* 0.0057 FIRE: 28 18:33:04 -901.428354* 0.0048 FIRE: 29 18:33:04 -901.428382* 0.0037 FIRE: 30 18:33:04 -901.428407* 0.0026 FIRE: 31 18:33:04 -901.428427* 0.0019 FIRE: 32 18:33:04 -901.428439* 0.0011 FIRE: 33 18:33:04 -901.428441* 0.0019 FIRE: 34 18:33:04 -901.428441* 0.0019 FIRE: 35 18:33:04 -901.428442* 0.0019 FIRE: 36 18:33:04 -901.428442* 0.0018 FIRE: 37 18:33:04 -901.428443* 0.0018 FIRE: 38 18:33:04 -901.428444* 0.0017 FIRE: 39 18:33:04 -901.428444* 0.0016 FIRE: 40 18:33:04 -901.428445* 0.0015 FIRE: 41 18:33:04 -901.428446* 0.0013 FIRE: 42 18:33:05 -901.428447* 0.0012 FIRE: 43 18:33:05 -901.428448* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283687 Iterations: 359 Function evaluations: 646 Current VFE: 1.2836865473836951 Energy of Supercell: -906.2535811597405 Unrelaxed Cell Volume: 3023.550703831922 Current Relaxed Cell Volume: 3020.4316241505862 Current Relaxation Volume: 3.1190796813357338 Current Cell: [[1.44551626e+01 0.00000000e+00 0.00000000e+00] [4.42695237e-05 1.44551652e+01 0.00000000e+00] [4.42444586e-05 4.49345357e-05 1.44551622e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:09 -901.429842* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283687 Iterations: 248 Function evaluations: 472 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:13 -901.429842* 0.0008 FIRE: 1 18:33:13 -901.429842* 0.0008 FIRE: 2 18:33:13 -901.429842* 0.0006 FIRE: 3 18:33:13 -901.429843* 0.0004 FIRE: 4 18:33:13 -901.429843* 0.0003 FIRE: 5 18:33:13 -901.429844* 0.0003 FIRE: 6 18:33:13 -901.429844* 0.0003 FIRE: 7 18:33:13 -901.429844* 0.0004 FIRE: 8 18:33:13 -901.429844* 0.0005 FIRE: 9 18:33:13 -901.429844* 0.0004 FIRE: 10 18:33:13 -901.429844* 0.0004 FIRE: 11 18:33:13 -901.429844* 0.0004 FIRE: 12 18:33:13 -901.429844* 0.0003 FIRE: 13 18:33:13 -901.429844* 0.0003 FIRE: 14 18:33:13 -901.429845* 0.0003 FIRE: 15 18:33:13 -901.429845* 0.0002 FIRE: 16 18:33:13 -901.429845* 0.0001 FIRE: 17 18:33:13 -901.429845* 0.0001 FIRE: 18 18:33:13 -901.429845* 0.0001 FIRE: 19 18:33:13 -901.429845* 0.0001 FIRE: 20 18:33:13 -901.429845* 0.0001 Optimization terminated successfully. Current function value: 1.283683 Iterations: 260 Function evaluations: 548 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2836834753596804 Vacancy Formation Energy (unrelaxed): 1.3166017141031716 Unrelaxed Cell Volume: 3023.550703831922 Relaxed Cell Volume: 3020.4316241505862 Relaxation Volume: 3.1190796813357338 Relaxed Cell Vector: [14.455160551975261, 1.4564400567713952e-06, 14.455161423918995, -1.3673099412132968e-06, -5.795938351994872e-07, 14.45516100098513] Unrelaxed Cell Vector: [14.460137367248535, 0.0, 14.460137367248535, 0.0, 0.0, 14.460137367248535] Relaxed Cell: [[ 1.44551606e+01 0.00000000e+00 0.00000000e+00] [ 1.45644006e-06 1.44551614e+01 0.00000000e+00] [-1.36730994e-06 -5.79593835e-07 1.44551610e+01]] Unrelaxed Cell: [[14.46013737 0. 0. ] [ 0. 14.46013737 0. ] [ 0. 0. 14.46013737]] Supercell Size: 5 Unrelaxed Cell: [[18.07517171 0. 0. ] [ 0. 18.07517171 0. ] [ 0. 0. 18.07517171]] Unrelaxed Cell Vector: [18.07517170906067, 0.0, 18.07517170906067, 0.0, 0.0, 18.07517170906067] Unrelaxed Cell Energy: -1770.0265257028414 Energy of Unrelaxed Cell With Vacancy: -1770.0265257028414 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:15 -1765.169871* 0.1522 FIRE: 1 18:33:15 -1765.172797* 0.1425 FIRE: 2 18:33:16 -1765.177954* 0.1238 FIRE: 3 18:33:16 -1765.184149* 0.0974 FIRE: 4 18:33:16 -1765.190035* 0.0654 FIRE: 5 18:33:16 -1765.194501* 0.0307 FIRE: 6 18:33:16 -1765.197067* 0.0294 FIRE: 7 18:33:16 -1765.198008* 0.0281 FIRE: 8 18:33:16 -1765.198096* 0.0274 FIRE: 9 18:33:16 -1765.198266* 0.0259 FIRE: 10 18:33:16 -1765.198504* 0.0236 FIRE: 11 18:33:16 -1765.198793* 0.0208 FIRE: 12 18:33:16 -1765.199114* 0.0179 FIRE: 13 18:33:16 -1765.199443* 0.0156 FIRE: 14 18:33:16 -1765.199762* 0.0131 FIRE: 15 18:33:16 -1765.200080* 0.0102 FIRE: 16 18:33:16 -1765.200373* 0.0093 FIRE: 17 18:33:16 -1765.200620* 0.0088 FIRE: 18 18:33:16 -1765.200813* 0.0122 FIRE: 19 18:33:16 -1765.200971* 0.0161 FIRE: 20 18:33:16 -1765.201127* 0.0182 FIRE: 21 18:33:16 -1765.201311* 0.0177 FIRE: 22 18:33:16 -1765.201517* 0.0144 FIRE: 23 18:33:16 -1765.201697* 0.0083 FIRE: 24 18:33:16 -1765.201779* 0.0041 FIRE: 25 18:33:16 -1765.201786* 0.0039 FIRE: 26 18:33:16 -1765.201801* 0.0037 FIRE: 27 18:33:16 -1765.201820* 0.0034 FIRE: 28 18:33:16 -1765.201841* 0.0030 FIRE: 29 18:33:16 -1765.201863* 0.0025 FIRE: 30 18:33:16 -1765.201883* 0.0020 FIRE: 31 18:33:16 -1765.201899* 0.0015 FIRE: 32 18:33:16 -1765.201913* 0.0013 FIRE: 33 18:33:16 -1765.201921* 0.0016 FIRE: 34 18:33:16 -1765.201926* 0.0017 FIRE: 35 18:33:16 -1765.201927* 0.0015 FIRE: 36 18:33:16 -1765.201928* 0.0015 FIRE: 37 18:33:16 -1765.201929* 0.0014 FIRE: 38 18:33:16 -1765.201930* 0.0013 FIRE: 39 18:33:16 -1765.201931* 0.0012 FIRE: 40 18:33:16 -1765.201933* 0.0010 FIRE: 41 18:33:16 -1765.201934* 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283824 Iterations: 236 Function evaluations: 482 Current VFE: 1.2838235874830843 Energy of Supercell: -1770.0265257028414 Unrelaxed Cell Volume: 5905.372468421728 Current Relaxed Cell Volume: 5902.254991778361 Current Relaxation Volume: 3.1174766433668992 Current Cell: [[1.80719899e+01 0.00000000e+00 0.00000000e+00] [3.81397667e-05 1.80719915e+01 0.00000000e+00] [4.59950154e-05 6.67644037e-05 1.80719901e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:25 -1765.202649* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283824 Iterations: 260 Function evaluations: 494 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:32 -1765.202649* 0.0009 FIRE: 1 18:33:32 -1765.202650* 0.0008 FIRE: 2 18:33:32 -1765.202651* 0.0006 FIRE: 3 18:33:32 -1765.202652* 0.0005 FIRE: 4 18:33:32 -1765.202653* 0.0003 FIRE: 5 18:33:32 -1765.202654* 0.0003 FIRE: 6 18:33:32 -1765.202654* 0.0004 FIRE: 7 18:33:32 -1765.202654* 0.0004 FIRE: 8 18:33:32 -1765.202654* 0.0004 FIRE: 9 18:33:32 -1765.202654* 0.0004 FIRE: 10 18:33:32 -1765.202654* 0.0003 FIRE: 11 18:33:32 -1765.202654* 0.0003 FIRE: 12 18:33:32 -1765.202654* 0.0002 FIRE: 13 18:33:32 -1765.202654* 0.0002 FIRE: 14 18:33:32 -1765.202654* 0.0001 FIRE: 15 18:33:32 -1765.202654* 0.0001 FIRE: 16 18:33:32 -1765.202654* 0.0001 FIRE: 17 18:33:32 -1765.202655* 0.0002 FIRE: 18 18:33:32 -1765.202655* 0.0002 FIRE: 19 18:33:32 -1765.202655* 0.0002 FIRE: 20 18:33:32 -1765.202655* 0.0001 Optimization terminated successfully. Current function value: 1.283818 Iterations: 292 Function evaluations: 595 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.283817848865965 Vacancy Formation Energy (unrelaxed): 1.3166017141065822 Unrelaxed Cell Volume: 5905.372468421728 Relaxed Cell Volume: 5902.254991778361 Relaxation Volume: 3.1174766433668992 Relaxed Cell Vector: [18.07198994298411, 5.569752217804118e-07, 18.071990665282065, 1.0895940355051465e-06, -2.703064503886185e-07, 18.071992232683932] Unrelaxed Cell Vector: [18.07517170906067, 0.0, 18.07517170906067, 0.0, 0.0, 18.07517170906067] Relaxed Cell: [[ 1.80719899e+01 0.00000000e+00 0.00000000e+00] [ 5.56975222e-07 1.80719907e+01 0.00000000e+00] [ 1.08959404e-06 -2.70306450e-07 1.80719922e+01]] Unrelaxed Cell: [[18.07517171 0. 0. ] [ 0. 18.07517171 0. ] [ 0. 0. 18.07517171]] Supercell Size: 6 Unrelaxed Cell: [[21.69020605 0. 0. ] [ 0. 21.69020605 0. ] [ 0. 0. 21.69020605]] Unrelaxed Cell Vector: [21.690206050872803, 0.0, 21.690206050872803, 0.0, 0.0, 21.690206050872803] Unrelaxed Cell Energy: -3058.60583641308 Energy of Unrelaxed Cell With Vacancy: -3058.60583641308 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:41 -3053.749182* 0.1522 FIRE: 1 18:33:41 -3053.752108* 0.1425 FIRE: 2 18:33:41 -3053.757265* 0.1238 FIRE: 3 18:33:41 -3053.763460* 0.0974 FIRE: 4 18:33:41 -3053.769346* 0.0654 FIRE: 5 18:33:41 -3053.773812* 0.0307 FIRE: 6 18:33:41 -3053.776378* 0.0294 FIRE: 7 18:33:41 -3053.777319* 0.0281 FIRE: 8 18:33:41 -3053.777407* 0.0274 FIRE: 9 18:33:41 -3053.777576* 0.0259 FIRE: 10 18:33:41 -3053.777815* 0.0236 FIRE: 11 18:33:41 -3053.778104* 0.0208 FIRE: 12 18:33:41 -3053.778425* 0.0179 FIRE: 13 18:33:41 -3053.778754* 0.0156 FIRE: 14 18:33:41 -3053.779073* 0.0132 FIRE: 15 18:33:41 -3053.779392* 0.0102 FIRE: 16 18:33:41 -3053.779686* 0.0093 FIRE: 17 18:33:41 -3053.779933* 0.0088 FIRE: 18 18:33:41 -3053.780128* 0.0122 FIRE: 19 18:33:41 -3053.780290* 0.0161 FIRE: 20 18:33:41 -3053.780453* 0.0182 FIRE: 21 18:33:41 -3053.780646* 0.0177 FIRE: 22 18:33:41 -3053.780869* 0.0145 FIRE: 23 18:33:41 -3053.781078* 0.0084 FIRE: 24 18:33:41 -3053.781203* 0.0040 FIRE: 25 18:33:41 -3053.781210* 0.0076 FIRE: 26 18:33:41 -3053.781223* 0.0073 FIRE: 27 18:33:41 -3053.781248* 0.0066 FIRE: 28 18:33:41 -3053.781280* 0.0057 FIRE: 29 18:33:41 -3053.781315* 0.0045 FIRE: 30 18:33:41 -3053.781348* 0.0032 FIRE: 31 18:33:41 -3053.781376* 0.0018 FIRE: 32 18:33:41 -3053.781398* 0.0020 FIRE: 33 18:33:41 -3053.781416* 0.0025 FIRE: 34 18:33:41 -3053.781431* 0.0028 FIRE: 35 18:33:41 -3053.781445* 0.0027 FIRE: 36 18:33:41 -3053.781459* 0.0021 FIRE: 37 18:33:41 -3053.781468* 0.0014 FIRE: 38 18:33:41 -3053.781467* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283904 Iterations: 263 Function evaluations: 515 Current VFE: 1.283904293517935 Energy of Supercell: -3058.60583641308 Unrelaxed Cell Volume: 10204.483625432735 Current Relaxed Cell Volume: 10201.37504510629 Current Relaxation Volume: 3.108580326445008 Current Cell: [[2.16880033e+01 0.00000000e+00 0.00000000e+00] [4.11014475e-05 2.16880037e+01 0.00000000e+00] [3.43970548e-05 3.49774965e-05 2.16880031e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:57 -3053.781879* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283904 Iterations: 213 Function evaluations: 426 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:08 -3053.781879* 0.0009 FIRE: 1 18:34:08 -3053.781880* 0.0009 FIRE: 2 18:34:08 -3053.781883* 0.0008 FIRE: 3 18:34:09 -3053.781886* 0.0007 FIRE: 4 18:34:09 -3053.781889* 0.0006 FIRE: 5 18:34:09 -3053.781891* 0.0005 FIRE: 6 18:34:09 -3053.781893* 0.0004 FIRE: 7 18:34:09 -3053.781895* 0.0004 FIRE: 8 18:34:09 -3053.781896* 0.0003 FIRE: 9 18:34:09 -3053.781896* 0.0002 FIRE: 10 18:34:09 -3053.781896* 0.0002 FIRE: 11 18:34:09 -3053.781896* 0.0002 FIRE: 12 18:34:09 -3053.781896* 0.0002 FIRE: 13 18:34:09 -3053.781897* 0.0002 FIRE: 14 18:34:09 -3053.781897* 0.0002 FIRE: 15 18:34:09 -3053.781897* 0.0002 FIRE: 16 18:34:09 -3053.781897* 0.0001 FIRE: 17 18:34:09 -3053.781897* 0.0001 FIRE: 18 18:34:09 -3053.781897* 0.0001 FIRE: 19 18:34:09 -3053.781897* 0.0001 FIRE: 20 18:34:09 -3053.781897* 0.0001 Optimization terminated successfully. Current function value: 1.283886 Iterations: 292 Function evaluations: 598 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2838859434132246 Vacancy Formation Energy (unrelaxed): 1.3166017140683834 Unrelaxed Cell Volume: 10204.483625432735 Relaxed Cell Volume: 10201.37504510629 Relaxation Volume: 3.108580326445008 Relaxed Cell Vector: [21.68799970932999, 3.959674711742974e-06, 21.68799596157664, 3.701868478550447e-05, -8.775039571014023e-07, 21.68799850713916] Unrelaxed Cell Vector: [21.690206050872803, 0.0, 21.690206050872803, 0.0, 0.0, 21.690206050872803] Relaxed Cell: [[ 2.16879997e+01 0.00000000e+00 0.00000000e+00] [ 3.95967471e-06 2.16879960e+01 0.00000000e+00] [ 3.70186848e-05 -8.77503957e-07 2.16879985e+01]] Unrelaxed Cell: [[21.69020605 0. 0. ] [ 0. 21.69020605 0. ] [ 0. 0. 21.69020605]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3166017141031716, 1.3166017141065822, 1.3166017140683834] Formation Energy By Size: [1.2836834753596804, 1.283817848865965, 1.2838859434132246] Relaxation Volume By Size: [3.1190796813357338, 3.1174766433668992, 3.108580326445008] [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: [1.31660171 1.31660171] Fitting Results: (array([ 1.31660171e+00, -4.47285887e-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: [1.28368348 1.28381785] Fitting Results: (array([ 1.28395883, -0.01762275]), 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: [3.11907968 3.11747664] Fitting Results: (array([3.11579477, 0.21023449]), 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: [1.31660171 1.31660171] Fitting Results: (array([1.31660171e+00, 1.13337038e-08]), 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: [1.28381785 1.28388594] Fitting Results: (array([ 1.28397948, -0.02020388]), 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: [3.11747664 3.10858033] Fitting Results: (array([3.09636011, 2.63956656]), 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: [1.31660171 1.31660171 1.31660171] Fitting Results: (array([1.31660171e+00, 2.54858060e-09]), array([4.81434376e-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: [1.28368348 1.28381785 1.28388594] Fitting Results: (array([ 1.28396791, -0.01827913]), array([2.31094235e-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: [3.11907968 3.11747664 3.10858033] Fitting Results: (array([3.10724719, 0.82800862]), array([2.04713226e-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: [1.31660171 1.31660171 1.31660171] Fitting Results: (array([ 1.31660171e+00, 6.24286407e-08, -2.07882532e-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: [1.28368348 1.28381785 1.28388594] Fitting Results: (array([ 1.28399616, -0.03139836, 0.04554535]), 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: [3.11907968 3.11747664 3.10858033] Fitting Results: (array([ 3.08065794, 13.17572455, -42.86693191]), 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: [1.31660171 1.31660171 1.31660171] Fitting Results: (array([ 1.31660171e+00, 3.41536003e-08, -4.01838221e-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: [1.28368348 1.28381785 1.28388594] Fitting Results: (array([ 1.2839913 , -0.02520353, 0.08803944]), 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: [3.11907968 3.11747664 3.10858033] Fitting Results: (array([ 3.0852309 , 7.34519989, -82.86204461]), 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: [1.31660171 1.31660171 1.31660171] Fitting Results: (array([ 1.31660171e+00, 2.48657420e-08, -1.07145175e-06]), 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: [1.28368348 1.28381785 1.28388594] Fitting Results: (array([ 1.28398817, -0.02316863, 0.23474623]), 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: [3.11907968 3.11747664 3.10858033] Fitting Results: (array([ 3.0881771 , 5.42997409, -220.94135893]), 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: [[1.3166017141101598, 1.3166017140159125], [1.316601714068709], [1.3166017139397657], [1.316601713961942], [1.3166017139762287]] Formation Energy Fits By Size: [[1.2839588309053451, 1.28397947987924], [1.2839679125515124], [1.2839961631561625], [1.283991304467663], [1.2839881741840378]] Relaxation Volume Fits By Size: [[3.1157947674651694, 3.09636011089296], [3.1072471914320703], [3.080657938033294], [3.085230898552485], [3.088177097599396]] [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" 1.3166017140159125 "source-unit" "eV" "source-std-uncert-value" 1.8350104710565314e-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" 3.615034341812134 "source-unit" "angstrom" } "host-b" { "source-value" 3.615034341812134 "source-unit" "angstrom" } "host-c" { "source-value" 3.615034341812134 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.54005305140399 "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" 3.615034341812134 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615034341812134 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615034341812134 "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" [ "Cu" ] } } { "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" 1.28397947987924 "source-unit" "eV" "source-std-uncert-value" 2.4800364347164445e-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" 3.615034341812134 "source-unit" "angstrom" } "host-b" { "source-value" 3.615034341812134 "source-unit" "angstrom" } "host-c" { "source-value" 3.615034341812134 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.54005305140399 "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" 3.615034341812134 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615034341812134 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615034341812134 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.09636011089296 "source-unit" "angstrom^3" "source-std-uncert-value" 0.017380281543758886 } "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" 3.615034341812134 "source-unit" "angstrom" } "host-b" { "source-value" 3.615034341812134 "source-unit" "angstrom" } "host-c" { "source-value" 3.615034341812134 "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" [ "Cu" ] } } ]