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_Ackland_Tichy_Cu__MO_179025990738_004 [3.61500008404] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46000034 0. 0. ] [ 0. 14.46000034 0. ] [ 0. 0. 14.46000034]] Unrelaxed Cell Vector: [14.46000033616, 0.0, 14.46000033616, 0.0, 0.0, 14.46000033616] Unrelaxed Cell Energy: -900.954375671 Energy of Unrelaxed Cell With Vacancy: -900.954375671 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:01:26 -896.215399 0.1228 FIRE: 1 19:01:26 -896.218026 0.1163 FIRE: 2 19:01:26 -896.222755 0.1035 FIRE: 3 19:01:26 -896.228638 0.0846 FIRE: 4 19:01:26 -896.234508 0.0606 FIRE: 5 19:01:26 -896.239256 0.0328 FIRE: 6 19:01:26 -896.242148 0.0226 FIRE: 7 19:01:26 -896.243138 0.0222 FIRE: 8 19:01:26 -896.243206 0.0216 FIRE: 9 19:01:26 -896.243338 0.0204 FIRE: 10 19:01:26 -896.243525 0.0187 FIRE: 11 19:01:26 -896.243753 0.0165 FIRE: 12 19:01:26 -896.244007 0.0147 FIRE: 13 19:01:26 -896.244272 0.0130 FIRE: 14 19:01:26 -896.244532 0.0112 FIRE: 15 19:01:26 -896.244797 0.0104 FIRE: 16 19:01:26 -896.245046 0.0095 FIRE: 17 19:01:26 -896.245259 0.0083 FIRE: 18 19:01:26 -896.245422 0.0090 FIRE: 19 19:01:26 -896.245539 0.0122 FIRE: 20 19:01:26 -896.245626 0.0137 FIRE: 21 19:01:26 -896.245698 0.0133 FIRE: 22 19:01:26 -896.245755 0.0106 FIRE: 23 19:01:26 -896.245769 0.0056 FIRE: 24 19:01:26 -896.245776 0.0054 FIRE: 25 19:01:26 -896.245789 0.0051 FIRE: 26 19:01:26 -896.245807 0.0046 FIRE: 27 19:01:26 -896.245828 0.0040 FIRE: 28 19:01:26 -896.245851 0.0032 FIRE: 29 19:01:26 -896.245874 0.0028 FIRE: 30 19:01:26 -896.245895 0.0024 FIRE: 31 19:01:26 -896.245913 0.0019 FIRE: 32 19:01:26 -896.245927 0.0013 FIRE: 33 19:01:26 -896.245934 0.0017 FIRE: 34 19:01:26 -896.245934 0.0025 FIRE: 35 19:01:26 -896.245934 0.0025 FIRE: 36 19:01:26 -896.245935 0.0024 FIRE: 37 19:01:26 -896.245935 0.0023 FIRE: 38 19:01:26 -896.245937 0.0022 FIRE: 39 19:01:26 -896.245938 0.0021 FIRE: 40 19:01:26 -896.245939 0.0019 FIRE: 41 19:01:26 -896.245941 0.0017 FIRE: 42 19:01:26 -896.245942 0.0014 FIRE: 43 19:01:26 -896.245944 0.0011 FIRE: 44 19:01:26 -896.245945 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188120 Iterations: 216 Function evaluations: 455 Current VFE: 1.1881199505 Energy of Supercell: -900.954375671 Unrelaxed Cell Volume: 3023.46474686 Current Relaxed Cell Volume: 3020.88284799 Current Relaxation Volume: 2.58189887878 Current Cell: [[ 1.44558826e+01 0.00000000e+00 0.00000000e+00] [-1.16081858e-05 1.44558741e+01 0.00000000e+00] [ 3.15757258e-05 1.01940416e-04 1.44558926e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:01:32 -896.246903 0.0014 FIRE: 1 19:01:32 -896.246903 0.0013 FIRE: 2 19:01:32 -896.246904 0.0011 FIRE: 3 19:01:32 -896.246905 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188118 Iterations: 269 Function evaluations: 505 Current VFE: 1.18811805199 Energy of Supercell: -900.954375671 Unrelaxed Cell Volume: 3023.46474686 Current Relaxed Cell Volume: 3020.8820797 Current Relaxation Volume: 2.58266716725 Current Cell: [[ 1.44558823e+01 0.00000000e+00 0.00000000e+00] [-2.49494680e-05 1.44558819e+01 0.00000000e+00] [ 6.95471428e-06 2.25975334e-06 1.44558814e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:01:38 -896.246905 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188118 Iterations: 207 Function evaluations: 409 Step Time Energy fmax FIRE: 0 19:01:41 -896.246905 0.0009 FIRE: 1 19:01:41 -896.246905 0.0009 FIRE: 2 19:01:41 -896.246905 0.0008 FIRE: 3 19:01:41 -896.246906 0.0006 FIRE: 4 19:01:41 -896.246906 0.0005 FIRE: 5 19:01:41 -896.246907 0.0003 FIRE: 6 19:01:41 -896.246907 0.0003 FIRE: 7 19:01:41 -896.246908 0.0003 FIRE: 8 19:01:41 -896.246908 0.0002 FIRE: 9 19:01:41 -896.246908 0.0003 FIRE: 10 19:01:41 -896.246908 0.0003 FIRE: 11 19:01:41 -896.246908 0.0003 FIRE: 12 19:01:41 -896.246908 0.0003 FIRE: 13 19:01:41 -896.246908 0.0002 FIRE: 14 19:01:41 -896.246908 0.0002 FIRE: 15 19:01:41 -896.246908 0.0002 FIRE: 16 19:01:41 -896.246908 0.0002 FIRE: 17 19:01:41 -896.246908 0.0001 FIRE: 18 19:01:41 -896.246908 0.0001 FIRE: 19 19:01:41 -896.246908 0.0000 Optimization terminated successfully. Current function value: 1.188114 Iterations: 232 Function evaluations: 498 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.18811431628 Vacancy Formation Energy (unrelaxed): 1.21962372907 Unrelaxed Cell Volume: 3023.46474686 Relaxed Cell Volume: 3020.8820797 Relaxation Volume: 2.58266716725 Relaxed Cell Vector: [14.455873390132783, -2.4294707554101675e-05, 14.455875098409606, 6.96552289387432e-06, 2.3284915742426935e-06, 14.455864908820159] Unrelaxed Cell Vector: [14.46000033616, 0.0, 14.46000033616, 0.0, 0.0, 14.46000033616] Relaxed Cell: [[ 1.44558734e+01 0.00000000e+00 0.00000000e+00] [-2.42947076e-05 1.44558751e+01 0.00000000e+00] [ 6.96552289e-06 2.32849157e-06 1.44558649e+01]] Unrelaxed Cell: [[14.46000034 0. 0. ] [ 0. 14.46000034 0. ] [ 0. 0. 14.46000034]] Supercell Size: 5 Unrelaxed Cell: [[18.07500042 0. 0. ] [ 0. 18.07500042 0. ] [ 0. 0. 18.07500042]] Unrelaxed Cell Vector: [18.0750004202, 0.0, 18.0750004202, 0.0, 0.0, 18.0750004202] Unrelaxed Cell Energy: -1759.67651498 Energy of Unrelaxed Cell With Vacancy: -1759.67651498 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:01:46 -1754.937538 0.1228 FIRE: 1 19:01:46 -1754.940166 0.1163 FIRE: 2 19:01:46 -1754.944894 0.1035 FIRE: 3 19:01:46 -1754.950776 0.0846 FIRE: 4 19:01:46 -1754.956647 0.0606 FIRE: 5 19:01:46 -1754.961397 0.0328 FIRE: 6 19:01:46 -1754.964291 0.0226 FIRE: 7 19:01:46 -1754.965287 0.0222 FIRE: 8 19:01:46 -1754.965355 0.0216 FIRE: 9 19:01:46 -1754.965488 0.0204 FIRE: 10 19:01:46 -1754.965676 0.0187 FIRE: 11 19:01:46 -1754.965906 0.0165 FIRE: 12 19:01:46 -1754.966163 0.0147 FIRE: 13 19:01:46 -1754.966430 0.0131 FIRE: 14 19:01:46 -1754.966694 0.0113 FIRE: 15 19:01:46 -1754.966964 0.0105 FIRE: 16 19:01:46 -1754.967222 0.0096 FIRE: 17 19:01:46 -1754.967449 0.0084 FIRE: 18 19:01:46 -1754.967634 0.0090 FIRE: 19 19:01:46 -1754.967786 0.0122 FIRE: 20 19:01:46 -1754.967926 0.0139 FIRE: 21 19:01:46 -1754.968073 0.0136 FIRE: 22 19:01:46 -1754.968228 0.0111 FIRE: 23 19:01:46 -1754.968358 0.0062 FIRE: 24 19:01:46 -1754.968405 0.0040 FIRE: 25 19:01:46 -1754.968411 0.0039 FIRE: 26 19:01:46 -1754.968421 0.0037 FIRE: 27 19:01:46 -1754.968436 0.0034 FIRE: 28 19:01:46 -1754.968454 0.0031 FIRE: 29 19:01:46 -1754.968472 0.0027 FIRE: 30 19:01:46 -1754.968489 0.0022 FIRE: 31 19:01:46 -1754.968504 0.0017 FIRE: 32 19:01:46 -1754.968518 0.0013 FIRE: 33 19:01:46 -1754.968528 0.0012 FIRE: 34 19:01:46 -1754.968534 0.0014 FIRE: 35 19:01:46 -1754.968536 0.0014 FIRE: 36 19:01:46 -1754.968536 0.0014 FIRE: 37 19:01:46 -1754.968537 0.0013 FIRE: 38 19:01:46 -1754.968538 0.0012 FIRE: 39 19:01:46 -1754.968539 0.0011 FIRE: 40 19:01:46 -1754.968540 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188133 Iterations: 362 Function evaluations: 676 Current VFE: 1.18813278249 Energy of Supercell: -1759.67651498 Unrelaxed Cell Volume: 5905.20458372 Current Relaxed Cell Volume: 5902.6114276 Current Relaxation Volume: 2.59315611639 Current Cell: [[1.80723450e+01 0.00000000e+00 0.00000000e+00] [3.68319046e-05 1.80723585e+01 0.00000000e+00] [3.60240368e-05 6.94649000e-05 1.80723593e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:01:57 -1754.969029 0.0011 FIRE: 1 19:01:57 -1754.969030 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188132 Iterations: 180 Function evaluations: 397 Current VFE: 1.18813204712 Energy of Supercell: -1759.67651498 Unrelaxed Cell Volume: 5905.20458372 Current Relaxed Cell Volume: 5902.61531069 Current Relaxation Volume: 2.58927303452 Current Cell: [[1.80723583e+01 0.00000000e+00 0.00000000e+00] [4.28968132e-05 1.80723577e+01 0.00000000e+00] [4.36009796e-05 4.06278877e-05 1.80723587e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:02:04 -1754.969030 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188132 Iterations: 176 Function evaluations: 384 Step Time Energy fmax FIRE: 0 19:02:12 -1754.969030 0.0010 FIRE: 1 19:02:12 -1754.969031 0.0009 FIRE: 2 19:02:12 -1754.969032 0.0007 FIRE: 3 19:02:12 -1754.969033 0.0006 FIRE: 4 19:02:12 -1754.969034 0.0005 FIRE: 5 19:02:12 -1754.969034 0.0004 FIRE: 6 19:02:12 -1754.969035 0.0003 FIRE: 7 19:02:12 -1754.969035 0.0004 FIRE: 8 19:02:12 -1754.969035 0.0004 FIRE: 9 19:02:12 -1754.969035 0.0004 FIRE: 10 19:02:12 -1754.969035 0.0003 FIRE: 11 19:02:12 -1754.969035 0.0003 FIRE: 12 19:02:12 -1754.969035 0.0003 FIRE: 13 19:02:12 -1754.969035 0.0002 FIRE: 14 19:02:12 -1754.969035 0.0002 FIRE: 15 19:02:12 -1754.969035 0.0001 FIRE: 16 19:02:12 -1754.969035 0.0001 FIRE: 17 19:02:12 -1754.969036 0.0001 FIRE: 18 19:02:12 -1754.969036 0.0001 FIRE: 19 19:02:12 -1754.969036 0.0001 Optimization terminated successfully. Current function value: 1.188126 Iterations: 229 Function evaluations: 517 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.18812634893 Vacancy Formation Energy (unrelaxed): 1.21962372907 Unrelaxed Cell Volume: 5905.20458372 Relaxed Cell Volume: 5902.61531069 Relaxation Volume: 2.58927303452 Relaxed Cell Vector: [18.072349738407084, 5.9939488700964045e-05, 18.072359677732308, 1.615162810803577e-05, 2.6753027921292875e-05, 18.0723649355578] Unrelaxed Cell Vector: [18.0750004202, 0.0, 18.0750004202, 0.0, 0.0, 18.0750004202] Relaxed Cell: [[1.80723497e+01 0.00000000e+00 0.00000000e+00] [5.99394887e-05 1.80723597e+01 0.00000000e+00] [1.61516281e-05 2.67530279e-05 1.80723649e+01]] Unrelaxed Cell: [[18.07500042 0. 0. ] [ 0. 18.07500042 0. ] [ 0. 0. 18.07500042]] Supercell Size: 6 Unrelaxed Cell: [[21.6900005 0. 0. ] [ 0. 21.6900005 0. ] [ 0. 0. 21.6900005]] Unrelaxed Cell Vector: [21.69000050424, 0.0, 21.69000050424, 0.0, 0.0, 21.69000050424] Unrelaxed Cell Energy: -3040.72101789 Energy of Unrelaxed Cell With Vacancy: -3040.72101789 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:02:22 -3035.982041 0.1228 FIRE: 1 19:02:22 -3035.984669 0.1163 FIRE: 2 19:02:22 -3035.989397 0.1035 FIRE: 3 19:02:22 -3035.995278 0.0846 FIRE: 4 19:02:22 -3036.001149 0.0606 FIRE: 5 19:02:22 -3036.005899 0.0328 FIRE: 6 19:02:22 -3036.008793 0.0226 FIRE: 7 19:02:22 -3036.009789 0.0222 FIRE: 8 19:02:22 -3036.009857 0.0216 FIRE: 9 19:02:22 -3036.009990 0.0204 FIRE: 10 19:02:22 -3036.010178 0.0187 FIRE: 11 19:02:22 -3036.010408 0.0165 FIRE: 12 19:02:22 -3036.010665 0.0147 FIRE: 13 19:02:23 -3036.010933 0.0131 FIRE: 14 19:02:23 -3036.011196 0.0113 FIRE: 15 19:02:23 -3036.011467 0.0105 FIRE: 16 19:02:23 -3036.011725 0.0096 FIRE: 17 19:02:23 -3036.011953 0.0084 FIRE: 18 19:02:23 -3036.012140 0.0090 FIRE: 19 19:02:23 -3036.012295 0.0122 FIRE: 20 19:02:23 -3036.012439 0.0139 FIRE: 21 19:02:23 -3036.012595 0.0137 FIRE: 22 19:02:23 -3036.012765 0.0111 FIRE: 23 19:02:23 -3036.012918 0.0063 FIRE: 24 19:02:23 -3036.013000 0.0036 FIRE: 25 19:02:23 -3036.012983 0.0068 FIRE: 26 19:02:23 -3036.012994 0.0065 FIRE: 27 19:02:23 -3036.013013 0.0059 FIRE: 28 19:02:23 -3036.013040 0.0052 FIRE: 29 19:02:23 -3036.013070 0.0042 FIRE: 30 19:02:23 -3036.013100 0.0031 FIRE: 31 19:02:23 -3036.013127 0.0024 FIRE: 32 19:02:23 -3036.013150 0.0018 FIRE: 33 19:02:23 -3036.013170 0.0020 FIRE: 34 19:02:23 -3036.013187 0.0020 FIRE: 35 19:02:23 -3036.013201 0.0019 FIRE: 36 19:02:23 -3036.013213 0.0019 FIRE: 37 19:02:23 -3036.013218 0.0015 FIRE: 38 19:02:23 -3036.013218 0.0014 FIRE: 39 19:02:23 -3036.013219 0.0014 FIRE: 40 19:02:23 -3036.013220 0.0012 FIRE: 41 19:02:23 -3036.013221 0.0011 FIRE: 42 19:02:23 -3036.013222 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188159 Iterations: 237 Function evaluations: 474 Current VFE: 1.18815867585 Energy of Supercell: -3040.72101789 Unrelaxed Cell Volume: 10204.1935207 Current Relaxed Cell Volume: 10201.6032341 Current Relaxation Volume: 2.59028657249 Current Cell: [[2.16881642e+01 0.00000000e+00 0.00000000e+00] [7.68005065e-05 2.16881676e+01 0.00000000e+00] [6.28522237e-07 4.82744640e-05 2.16881633e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:02:36 -3036.013506 0.0011 FIRE: 1 19:02:36 -3036.013507 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188158 Iterations: 207 Function evaluations: 419 Current VFE: 1.18815811199 Energy of Supercell: -3040.72101789 Unrelaxed Cell Volume: 10204.1935207 Current Relaxed Cell Volume: 10201.6023248 Current Relaxation Volume: 2.59119587896 Current Cell: [[2.16881660e+01 0.00000000e+00 0.00000000e+00] [2.27089257e-07 2.16881643e+01 0.00000000e+00] [1.49187478e-06 1.55349956e-08 2.16881629e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:02:44 -3036.013507 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.188158 Iterations: 102 Function evaluations: 264 Step Time Energy fmax FIRE: 0 19:02:49 -3036.013507 0.0010 FIRE: 1 19:02:49 -3036.013507 0.0009 FIRE: 2 19:02:49 -3036.013508 0.0007 FIRE: 3 19:02:49 -3036.013509 0.0005 FIRE: 4 19:02:49 -3036.013510 0.0003 FIRE: 5 19:02:49 -3036.013511 0.0003 FIRE: 6 19:02:50 -3036.013511 0.0003 FIRE: 7 19:02:50 -3036.013511 0.0003 FIRE: 8 19:02:50 -3036.013512 0.0003 FIRE: 9 19:02:50 -3036.013512 0.0003 FIRE: 10 19:02:50 -3036.013512 0.0002 FIRE: 11 19:02:50 -3036.013512 0.0002 FIRE: 12 19:02:50 -3036.013512 0.0002 FIRE: 13 19:02:50 -3036.013512 0.0002 FIRE: 14 19:02:50 -3036.013512 0.0002 FIRE: 15 19:02:50 -3036.013512 0.0001 FIRE: 16 19:02:50 -3036.013512 0.0001 FIRE: 17 19:02:50 -3036.013512 0.0001 FIRE: 18 19:02:50 -3036.013512 0.0001 FIRE: 19 19:02:50 -3036.013513 0.0001 Optimization terminated successfully. Current function value: 1.188152 Iterations: 210 Function evaluations: 469 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.18815226819 Vacancy Formation Energy (unrelaxed): 1.21962372908 Unrelaxed Cell Volume: 10204.1935207 Relaxed Cell Volume: 10201.6023248 Relaxation Volume: 2.59119587896 Relaxed Cell Vector: [21.68816021524623, 2.3323227091701916e-07, 21.68816108929419, 1.4617834129783693e-06, 1.612515735247875e-08, 21.688160680103607] Unrelaxed Cell Vector: [21.69000050424, 0.0, 21.69000050424, 0.0, 0.0, 21.69000050424] Relaxed Cell: [[2.16881602e+01 0.00000000e+00 0.00000000e+00] [2.33232271e-07 2.16881611e+01 0.00000000e+00] [1.46178341e-06 1.61251574e-08 2.16881607e+01]] Unrelaxed Cell: [[21.6900005 0. 0. ] [ 0. 21.6900005 0. ] [ 0. 0. 21.6900005]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2196237290705767, 1.219623729069781, 1.2196237290781937] Formation Energy By Size: [1.1881143162810304, 1.188126348925607, 1.188152268194699] Relaxation Volume By Size: [2.582667167249838, 2.5892730345167365, 2.5911958789583878] [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: [1.21962373 1.21962373] Fitting Results: (array([1.21962373e+00, 1.04357091e-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: [1.18811432 1.18812635] Fitting Results: (array([ 1.18813897, -0.00157805]), 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: [2.58266717 2.58927303] Fitting Results: (array([ 2.59620378, -0.86634325]), 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: [1.21962373 1.21962373] Fitting Results: (array([ 1.21962373e+00, -2.49612609e-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: [1.18812635 1.18815227] Fitting Results: (array([ 1.18818787, -0.00769033]), 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: [2.58927303 2.59119588] Fitting Results: (array([ 2.59383715, -0.57051428]), 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: [1.21962373 1.21962373 1.21962373] Fitting Results: (array([ 1.21962373e+00, -5.56925054e-10]), array([2.34574793e-23]), 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: [1.18811432 1.18812635 1.18815227] Fitting Results: (array([ 1.18816048, -0.00313239]), array([1.29592162e-10]), 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: [2.58266717 2.58927303 2.59119588] Fitting Results: (array([ 2.59516291, -0.79111455]), array([3.03566272e-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: [1.21962373 1.21962373 1.21962373] Fitting Results: (array([ 1.21962373e+00, -1.37745782e-08, 4.58870482e-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: [1.18811432 1.18812635 1.18815227] Fitting Results: (array([ 1.18822738, -0.03419966, 0.10785464]), 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: [2.58266717 2.58927303 2.59119588] Fitting Results: (array([ 2.59192504, 0.71251356, -5.22006858]), 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: [1.21962373 1.21962373 1.21962373] Fitting Results: (array([ 1.21962373e+00, -7.53327386e-09, 8.86999480e-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: [1.18811432 1.18812635 1.18815227] Fitting Results: (array([ 1.18821587, -0.01952986, 0.20848368]), 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: [2.58266717 2.58927303 2.59119588] Fitting Results: (array([ 2.59248190e+00, 2.50849975e-03, -1.00904249e+01]), 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: [1.21962373 1.21962373 1.21962373] Fitting Results: (array([ 1.21962373e+00, -5.48311413e-09, 2.36507404e-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: [1.18811432 1.18812635 1.18815227] Fitting Results: (array([ 1.18820846, -0.01471109, 0.55589586]), 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: [2.58266717 2.58927303 2.59119588] Fitting Results: (array([ 2.59284067, -0.2307158 , -26.90486571]), 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([1.2196237290689453, 1.2196237290897503]) list([1.219623729078096]) list([1.2196237291065593]) list([1.219623729101664]) list([1.2196237290985095])] Formation Energy Fits By Size: [list([1.1881389733395888, 1.1881878715863088]) list([1.1881604793271103]) list([1.188227378779023]) list([1.1882158730572279]) list([1.1882084603217693])] Relaxation Volume Fits By Size: [list([2.596203780501678, 2.593837148795822]) list([2.5951629098090065]) list([2.59192503576195]) list([2.5924819024765298]) list([2.5928406722880912])] [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" 1.2196237290897503 "source-unit" "eV" "source-std-uncert-value" 5.843799499440665e-06 } "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" 3.61500008404 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500008404 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500008404 "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" 3.519353029965999 "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" 3.61500008404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61500008404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61500008404 "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" 1.1881878715863088 "source-unit" "eV" "source-std-uncert-value" 3.993705383154992e-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" 3.61500008404 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500008404 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500008404 "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" 3.519353029965999 "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" 3.61500008404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61500008404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61500008404 "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" 2.593837148795822 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0056152243558410565 } "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" 3.61500008404 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500008404 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500008404 "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" ] } } ]