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_Hoyt_Garvin_PbCu__MO_119135752160_004 [3.61503428221] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46013713 0. 0. ] [ 0. 14.46013713 0. ] [ 0. 0. 14.46013713]] Unrelaxed Cell Vector: [14.46013712884, 0.0, 14.46013712884, 0.0, 0.0, 14.46013712884] Unrelaxed Cell Energy: -906.253581159 Energy of Unrelaxed Cell With Vacancy: -906.253581159 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:54:00 -901.396926 0.1522 FIRE: 1 22:54:00 -901.399853 0.1425 FIRE: 2 22:54:00 -901.405010 0.1238 FIRE: 3 22:54:00 -901.411205 0.0974 FIRE: 4 22:54:00 -901.417090 0.0654 FIRE: 5 22:54:00 -901.421555 0.0307 FIRE: 6 22:54:00 -901.424119 0.0294 FIRE: 7 22:54:00 -901.425054 0.0281 FIRE: 8 22:54:00 -901.425142 0.0274 FIRE: 9 22:54:00 -901.425311 0.0259 FIRE: 10 22:54:00 -901.425548 0.0236 FIRE: 11 22:54:00 -901.425835 0.0208 FIRE: 12 22:54:00 -901.426153 0.0179 FIRE: 13 22:54:00 -901.426479 0.0156 FIRE: 14 22:54:00 -901.426793 0.0131 FIRE: 15 22:54:00 -901.427105 0.0101 FIRE: 16 22:54:00 -901.427388 0.0093 FIRE: 17 22:54:00 -901.427618 0.0087 FIRE: 18 22:54:00 -901.427784 0.0122 FIRE: 19 22:54:00 -901.427901 0.0161 FIRE: 20 22:54:00 -901.427997 0.0180 FIRE: 21 22:54:00 -901.428096 0.0173 FIRE: 22 22:54:00 -901.428192 0.0139 FIRE: 23 22:54:00 -901.428248 0.0077 FIRE: 24 22:54:00 -901.428257 0.0075 FIRE: 25 22:54:00 -901.428274 0.0071 FIRE: 26 22:54:00 -901.428297 0.0065 FIRE: 27 22:54:00 -901.428325 0.0057 FIRE: 28 22:54:00 -901.428354 0.0048 FIRE: 29 22:54:00 -901.428382 0.0037 FIRE: 30 22:54:00 -901.428407 0.0026 FIRE: 31 22:54:00 -901.428427 0.0019 FIRE: 32 22:54:00 -901.428440 0.0011 FIRE: 33 22:54:00 -901.428441 0.0019 FIRE: 34 22:54:00 -901.428442 0.0019 FIRE: 35 22:54:00 -901.428442 0.0019 FIRE: 36 22:54:00 -901.428442 0.0018 FIRE: 37 22:54:00 -901.428443 0.0018 FIRE: 38 22:54:00 -901.428444 0.0017 FIRE: 39 22:54:00 -901.428445 0.0016 FIRE: 40 22:54:00 -901.428445 0.0015 FIRE: 41 22:54:00 -901.428446 0.0013 FIRE: 42 22:54:00 -901.428447 0.0012 FIRE: 43 22:54:00 -901.428449 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283687 Iterations: 474 Function evaluations: 826 Current VFE: 1.2836865262 Energy of Supercell: -906.253581159 Unrelaxed Cell Volume: 3023.55055428 Current Relaxed Cell Volume: 3020.43173046 Current Relaxation Volume: 3.11882382585 Current Cell: [[ 1.44551648e+01 0.00000000e+00 0.00000000e+00] [-6.26946726e-07 1.44551635e+01 0.00000000e+00] [-6.75735836e-07 2.76704617e-07 1.44551621e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:54:05 -901.429842 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283687 Iterations: 113 Function evaluations: 286 Step Time Energy fmax FIRE: 0 22:54:10 -901.429842 0.0008 FIRE: 1 22:54:10 -901.429842 0.0008 FIRE: 2 22:54:10 -901.429842 0.0006 FIRE: 3 22:54:10 -901.429843 0.0004 FIRE: 4 22:54:10 -901.429843 0.0003 FIRE: 5 22:54:10 -901.429844 0.0003 FIRE: 6 22:54:10 -901.429844 0.0003 FIRE: 7 22:54:10 -901.429844 0.0004 FIRE: 8 22:54:10 -901.429844 0.0005 FIRE: 9 22:54:10 -901.429844 0.0004 FIRE: 10 22:54:10 -901.429844 0.0004 FIRE: 11 22:54:10 -901.429844 0.0004 FIRE: 12 22:54:10 -901.429844 0.0003 FIRE: 13 22:54:10 -901.429844 0.0003 FIRE: 14 22:54:10 -901.429845 0.0003 FIRE: 15 22:54:10 -901.429845 0.0002 FIRE: 16 22:54:10 -901.429845 0.0001 FIRE: 17 22:54:10 -901.429845 0.0001 FIRE: 18 22:54:10 -901.429845 0.0001 FIRE: 19 22:54:10 -901.429845 0.0001 Optimization terminated successfully. Current function value: 1.283683 Iterations: 176 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.28368347474 Vacancy Formation Energy (unrelaxed): 1.31660161482 Unrelaxed Cell Volume: 3023.55055428 Relaxed Cell Volume: 3020.43173046 Relaxation Volume: 3.11882382585 Relaxed Cell Vector: [14.455161570761298, -6.271396074509539e-07, 14.455159887865427, -6.698119440052989e-07, 2.848654141957164e-07, 14.455162043724904] Unrelaxed Cell Vector: [14.46013712884, 0.0, 14.46013712884, 0.0, 0.0, 14.46013712884] Relaxed Cell: [[ 1.44551616e+01 0.00000000e+00 0.00000000e+00] [-6.27139607e-07 1.44551599e+01 0.00000000e+00] [-6.69811944e-07 2.84865414e-07 1.44551620e+01]] Unrelaxed Cell: [[14.46013713 0. 0. ] [ 0. 14.46013713 0. ] [ 0. 0. 14.46013713]] Supercell Size: 5 Unrelaxed Cell: [[18.07517141 0. 0. ] [ 0. 18.07517141 0. ] [ 0. 0. 18.07517141]] Unrelaxed Cell Vector: [18.07517141105, 0.0, 18.07517141105, 0.0, 0.0, 18.07517141105] Unrelaxed Cell Energy: -1770.0265257 Energy of Unrelaxed Cell With Vacancy: -1770.0265257 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:54:18 -1765.169871 0.1522 FIRE: 1 22:54:18 -1765.172798 0.1425 FIRE: 2 22:54:18 -1765.177954 0.1238 FIRE: 3 22:54:18 -1765.184150 0.0974 FIRE: 4 22:54:18 -1765.190035 0.0654 FIRE: 5 22:54:18 -1765.194501 0.0307 FIRE: 6 22:54:18 -1765.197068 0.0294 FIRE: 7 22:54:18 -1765.198008 0.0281 FIRE: 8 22:54:18 -1765.198096 0.0274 FIRE: 9 22:54:18 -1765.198266 0.0259 FIRE: 10 22:54:18 -1765.198504 0.0236 FIRE: 11 22:54:18 -1765.198793 0.0208 FIRE: 12 22:54:18 -1765.199114 0.0179 FIRE: 13 22:54:18 -1765.199443 0.0156 FIRE: 14 22:54:18 -1765.199762 0.0131 FIRE: 15 22:54:18 -1765.200080 0.0102 FIRE: 16 22:54:18 -1765.200373 0.0093 FIRE: 17 22:54:18 -1765.200620 0.0088 FIRE: 18 22:54:18 -1765.200813 0.0122 FIRE: 19 22:54:18 -1765.200971 0.0161 FIRE: 20 22:54:18 -1765.201128 0.0182 FIRE: 21 22:54:18 -1765.201311 0.0177 FIRE: 22 22:54:18 -1765.201517 0.0144 FIRE: 23 22:54:18 -1765.201698 0.0083 FIRE: 24 22:54:18 -1765.201779 0.0041 FIRE: 25 22:54:18 -1765.201786 0.0039 FIRE: 26 22:54:18 -1765.201801 0.0037 FIRE: 27 22:54:18 -1765.201820 0.0034 FIRE: 28 22:54:18 -1765.201841 0.0030 FIRE: 29 22:54:18 -1765.201863 0.0025 FIRE: 30 22:54:18 -1765.201883 0.0020 FIRE: 31 22:54:18 -1765.201900 0.0015 FIRE: 32 22:54:18 -1765.201913 0.0013 FIRE: 33 22:54:19 -1765.201922 0.0016 FIRE: 34 22:54:19 -1765.201926 0.0017 FIRE: 35 22:54:19 -1765.201927 0.0015 FIRE: 36 22:54:19 -1765.201928 0.0015 FIRE: 37 22:54:19 -1765.201929 0.0014 FIRE: 38 22:54:19 -1765.201930 0.0013 FIRE: 39 22:54:19 -1765.201931 0.0012 FIRE: 40 22:54:19 -1765.201933 0.0010 FIRE: 41 22:54:19 -1765.201935 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283824 Iterations: 322 Function evaluations: 607 Current VFE: 1.28382358649 Energy of Supercell: -1770.0265257 Unrelaxed Cell Volume: 5905.37217633 Current Relaxed Cell Volume: 5902.25533578 Current Relaxation Volume: 3.11684054997 Current Cell: [[1.80719910e+01 0.00000000e+00 0.00000000e+00] [5.21299948e-05 1.80719903e+01 0.00000000e+00] [3.91237305e-05 6.23207274e-05 1.80719913e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:54:36 -1765.202649 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283824 Iterations: 299 Function evaluations: 561 Step Time Energy fmax FIRE: 0 22:54:52 -1765.202649 0.0009 FIRE: 1 22:54:52 -1765.202650 0.0008 FIRE: 2 22:54:52 -1765.202651 0.0006 FIRE: 3 22:54:52 -1765.202652 0.0005 FIRE: 4 22:54:52 -1765.202653 0.0003 FIRE: 5 22:54:52 -1765.202654 0.0003 FIRE: 6 22:54:52 -1765.202654 0.0004 FIRE: 7 22:54:52 -1765.202654 0.0004 FIRE: 8 22:54:52 -1765.202654 0.0004 FIRE: 9 22:54:52 -1765.202654 0.0004 FIRE: 10 22:54:52 -1765.202654 0.0003 FIRE: 11 22:54:52 -1765.202654 0.0003 FIRE: 12 22:54:52 -1765.202654 0.0002 FIRE: 13 22:54:52 -1765.202654 0.0002 FIRE: 14 22:54:52 -1765.202654 0.0001 FIRE: 15 22:54:52 -1765.202654 0.0001 FIRE: 16 22:54:52 -1765.202654 0.0001 FIRE: 17 22:54:52 -1765.202655 0.0002 FIRE: 18 22:54:52 -1765.202655 0.0002 FIRE: 19 22:54:52 -1765.202655 0.0002 Optimization terminated successfully. Current function value: 1.283818 Iterations: 314 Function evaluations: 612 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.28381784744 Vacancy Formation Energy (unrelaxed): 1.31660161482 Unrelaxed Cell Volume: 5905.37217633 Relaxed Cell Volume: 5902.25533578 Relaxation Volume: 3.11684054997 Relaxed Cell Vector: [18.07199023831695, 3.6721468775007986e-06, 18.071990354111378, -1.4509080817992683e-06, -8.660214819946056e-07, 18.071991981987438] Unrelaxed Cell Vector: [18.07517141105, 0.0, 18.07517141105, 0.0, 0.0, 18.07517141105] Relaxed Cell: [[ 1.80719902e+01 0.00000000e+00 0.00000000e+00] [ 3.67214688e-06 1.80719904e+01 0.00000000e+00] [-1.45090808e-06 -8.66021482e-07 1.80719920e+01]] Unrelaxed Cell: [[18.07517141 0. 0. ] [ 0. 18.07517141 0. ] [ 0. 0. 18.07517141]] Supercell Size: 6 Unrelaxed Cell: [[21.69020569 0. 0. ] [ 0. 21.69020569 0. ] [ 0. 0. 21.69020569]] Unrelaxed Cell Vector: [21.690205693259998, 0.0, 21.690205693259998, 0.0, 0.0, 21.690205693259998] Unrelaxed Cell Energy: -3058.60583641 Energy of Unrelaxed Cell With Vacancy: -3058.60583641 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:55:11 -3053.749182 0.1522 FIRE: 1 22:55:11 -3053.752108 0.1425 FIRE: 2 22:55:11 -3053.757265 0.1238 FIRE: 3 22:55:11 -3053.763460 0.0974 FIRE: 4 22:55:11 -3053.769346 0.0654 FIRE: 5 22:55:11 -3053.773812 0.0307 FIRE: 6 22:55:11 -3053.776378 0.0294 FIRE: 7 22:55:11 -3053.777319 0.0281 FIRE: 8 22:55:11 -3053.777407 0.0274 FIRE: 9 22:55:11 -3053.777577 0.0259 FIRE: 10 22:55:11 -3053.777815 0.0236 FIRE: 11 22:55:11 -3053.778104 0.0208 FIRE: 12 22:55:11 -3053.778425 0.0179 FIRE: 13 22:55:11 -3053.778754 0.0156 FIRE: 14 22:55:11 -3053.779073 0.0132 FIRE: 15 22:55:11 -3053.779392 0.0102 FIRE: 16 22:55:11 -3053.779686 0.0093 FIRE: 17 22:55:11 -3053.779933 0.0088 FIRE: 18 22:55:11 -3053.780128 0.0122 FIRE: 19 22:55:11 -3053.780290 0.0161 FIRE: 20 22:55:11 -3053.780453 0.0182 FIRE: 21 22:55:11 -3053.780646 0.0177 FIRE: 22 22:55:12 -3053.780869 0.0145 FIRE: 23 22:55:12 -3053.781078 0.0084 FIRE: 24 22:55:12 -3053.781203 0.0040 FIRE: 25 22:55:12 -3053.781210 0.0076 FIRE: 26 22:55:12 -3053.781223 0.0073 FIRE: 27 22:55:12 -3053.781248 0.0066 FIRE: 28 22:55:12 -3053.781280 0.0057 FIRE: 29 22:55:12 -3053.781315 0.0045 FIRE: 30 22:55:12 -3053.781348 0.0032 FIRE: 31 22:55:12 -3053.781376 0.0018 FIRE: 32 22:55:12 -3053.781398 0.0020 FIRE: 33 22:55:12 -3053.781416 0.0025 FIRE: 34 22:55:12 -3053.781431 0.0028 FIRE: 35 22:55:12 -3053.781445 0.0027 FIRE: 36 22:55:12 -3053.781459 0.0021 FIRE: 37 22:55:12 -3053.781468 0.0014 FIRE: 38 22:55:12 -3053.781467 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283904 Iterations: 215 Function evaluations: 444 Current VFE: 1.2839042953 Energy of Supercell: -3058.60583641 Unrelaxed Cell Volume: 10204.4831207 Current Relaxed Cell Volume: 10201.3752731 Current Relaxation Volume: 3.10784761272 Current Cell: [[2.16880055e+01 0.00000000e+00 0.00000000e+00] [4.37267555e-05 2.16880040e+01 0.00000000e+00] [4.73468655e-05 3.49830245e-05 2.16880010e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:55:29 -3053.781879 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.283904 Iterations: 231 Function evaluations: 455 Step Time Energy fmax FIRE: 0 22:55:45 -3053.781879 0.0009 FIRE: 1 22:55:45 -3053.781880 0.0009 FIRE: 2 22:55:45 -3053.781883 0.0008 FIRE: 3 22:55:45 -3053.781886 0.0007 FIRE: 4 22:55:45 -3053.781889 0.0006 FIRE: 5 22:55:45 -3053.781891 0.0005 FIRE: 6 22:55:45 -3053.781893 0.0004 FIRE: 7 22:55:45 -3053.781895 0.0004 FIRE: 8 22:55:45 -3053.781896 0.0003 FIRE: 9 22:55:45 -3053.781896 0.0002 FIRE: 10 22:55:45 -3053.781896 0.0002 FIRE: 11 22:55:45 -3053.781896 0.0002 FIRE: 12 22:55:45 -3053.781896 0.0002 FIRE: 13 22:55:45 -3053.781897 0.0002 FIRE: 14 22:55:45 -3053.781897 0.0002 FIRE: 15 22:55:45 -3053.781897 0.0002 FIRE: 16 22:55:45 -3053.781897 0.0001 FIRE: 17 22:55:45 -3053.781897 0.0001 FIRE: 18 22:55:45 -3053.781897 0.0001 FIRE: 19 22:55:45 -3053.781897 0.0001 Optimization terminated successfully. Current function value: 1.283886 Iterations: 357 Function evaluations: 697 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.28388593162 Vacancy Formation Energy (unrelaxed): 1.31660161478 Unrelaxed Cell Volume: 10204.4831207 Relaxed Cell Volume: 10201.3752731 Relaxation Volume: 3.10784761272 Relaxed Cell Vector: [21.68799675220567, -2.2723225182450055e-06, 21.68799530420265, 1.0407380151732826e-06, 6.762656645633094e-08, 21.688000493812822] Unrelaxed Cell Vector: [21.690205693259998, 0.0, 21.690205693259998, 0.0, 0.0, 21.690205693259998] Relaxed Cell: [[ 2.16879968e+01 0.00000000e+00 0.00000000e+00] [-2.27232252e-06 2.16879953e+01 0.00000000e+00] [ 1.04073802e-06 6.76265665e-08 2.16880005e+01]] Unrelaxed Cell: [[21.69020569 0. 0. ] [ 0. 21.69020569 0. ] [ 0. 0. 21.69020569]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.3166016148156814, 1.3166016148229573, 1.3166016147806658] Formation Energy By Size: [1.2836834747441799, 1.2838178474389679, 1.283885931621171] Relaxation Volume By Size: [3.118823825851905, 3.116840549967492, 3.107847612720434] [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: [1.31660161 1.31660161] Fitting Results: (array([ 1.31660161e+00, -9.54204394e-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: [1.28368347 1.28381785] Fitting Results: (array([ 1.28395883, -0.01762265]), 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: [3.11882383 3.11684055] Fitting Results: (array([3.11475974, 0.26010176]), 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: [1.31660161 1.31660161] Fitting Results: (array([1.31660161e+00, 1.25480858e-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 1.28388593] Fitting Results: (array([ 1.28397945, -0.0202008 ]), 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: [3.11684055 3.10784761] Fitting Results: (array([3.09549468, 2.66823413]), 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: [1.31660161 1.31660161 1.31660161] Fitting Results: (array([1.31660161e+00, 2.47934815e-09]), array([6.32392274e-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: [1.28368347 1.28381785 1.28388593] Fitting Results: (array([ 1.2839679 , -0.01827827]), array([2.30562911e-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: [3.11882383 3.11684055 3.10784761] Fitting Results: (array([3.10628675, 0.87248485]), array([2.01155933e-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: [1.31660161 1.31660161 1.31660161] Fitting Results: (array([ 1.31660161e+00, 7.11082352e-08, -2.38255386e-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: [1.28368347 1.28381785 1.28388593] Fitting Results: (array([ 1.28399612, -0.0313824 , 0.04549296]), 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: [3.11882383 3.11684055 3.10784761] Fitting Results: (array([ 3.07992953, 13.11244776, -42.49285129]), 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: [1.31660161 1.31660161 1.31660161] Fitting Results: (array([ 1.31660161e+00, 3.87020460e-08, -4.60549136e-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: [1.28368347 1.28381785 1.28388593] Fitting Results: (array([ 1.28399126, -0.0251947 , 0.08793817]), 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: [3.11882383 3.11684055 3.10784761] Fitting Results: (array([ 3.08446258, 7.33280349, -82.13894446]), 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: [1.31660161 1.31660161 1.31660161] Fitting Results: (array([ 1.31660161e+00, 2.80571773e-08, -1.22799712e-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: [1.28368347 1.28381785 1.28388593] Fitting Results: (array([ 1.28398814, -0.02316215, 0.23447621]), 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: [3.11882383 3.11684055 3.10784761] Fitting Results: (array([ 3.08738307, 5.43429102, -219.01330213]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.3166016148305903, 1.3166016147225728]) list([1.316601614783083]) list([1.3166016146353003]) list([1.316601614660717]) list([1.3166016146770914])] Formation Energy Fits By Size: [list([1.2839588286269412, 1.283979453849472]) list([1.2839678998269972]) list([1.28399611793655]) list([1.283991264836729]) list([1.2839881381536953])] Relaxation Volume Fits By Size: [list([3.1147597359248267, 3.0954946769415086]) list([3.1062867507794403]) list([3.079929529948362]) list([3.084462584278562]) list([3.087383073159057])] [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" 1.3166016147225728 "source-unit" "eV" "source-std-uncert-value" 1.8363681647522766e-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" 3.61503428221 "source-unit" "angstrom" } "host-b" { "source-value" 3.61503428221 "source-unit" "angstrom" } "host-c" { "source-value" 3.61503428221 "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" 3.5400530514039943 "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" 3.61503428221 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61503428221 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61503428221 "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" 1.283979453849472 "source-unit" "eV" "source-std-uncert-value" 2.4797512008011658e-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" 3.61503428221 "source-unit" "angstrom" } "host-b" { "source-value" 3.61503428221 "source-unit" "angstrom" } "host-c" { "source-value" 3.61503428221 "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" 3.5400530514039943 "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" 3.61503428221 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61503428221 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61503428221 "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" 3.0954946769415086 "source-unit" "angstrom^3" "source-std-uncert-value" 0.017708315433780545 } "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" 3.61503428221 "source-unit" "angstrom" } "host-b" { "source-value" 3.61503428221 "source-unit" "angstrom" } "host-c" { "source-value" 3.61503428221 "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" ] } } ]