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: Si diamond Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_001 [5.431978940960001] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29593682 0. 0. ] [ 0. 16.29593682 0. ] [ 0. 0. 16.29593682]] Unrelaxed Cell Vector: [16.29593682288, 0.0, 16.29593682288, 0.0, 0.0, 16.29593682288] Unrelaxed Cell Energy: -1000.0207087 Energy of Unrelaxed Cell With Vacancy: -1000.0207087 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:10 -991.287423 0.8729 FIRE: 1 22:20:10 -991.326050 0.8148 FIRE: 2 22:20:10 -991.388804 0.7057 FIRE: 3 22:20:10 -991.456008 0.5600 FIRE: 4 22:20:10 -991.514367 0.3988 FIRE: 5 22:20:10 -991.561315 0.2468 FIRE: 6 22:20:10 -991.598671 0.2253 FIRE: 7 22:20:10 -991.625430 0.1625 FIRE: 8 22:20:10 -991.640806 0.1838 FIRE: 9 22:20:10 -991.646096 0.1984 FIRE: 10 22:20:10 -991.648269 0.1869 FIRE: 11 22:20:10 -991.652169 0.1650 FIRE: 12 22:20:10 -991.657046 0.1347 FIRE: 13 22:20:10 -991.662075 0.0993 FIRE: 14 22:20:10 -991.666619 0.0625 FIRE: 15 22:20:10 -991.670393 0.0731 FIRE: 16 22:20:10 -991.673462 0.0780 FIRE: 17 22:20:10 -991.676269 0.0727 FIRE: 18 22:20:10 -991.678733 0.0548 FIRE: 19 22:20:10 -991.680399 0.0339 FIRE: 20 22:20:10 -991.680601 0.0466 FIRE: 21 22:20:10 -991.680679 0.0462 FIRE: 22 22:20:10 -991.680829 0.0454 FIRE: 23 22:20:10 -991.681039 0.0442 FIRE: 24 22:20:10 -991.681294 0.0426 FIRE: 25 22:20:10 -991.681576 0.0406 FIRE: 26 22:20:10 -991.681868 0.0383 FIRE: 27 22:20:10 -991.682155 0.0357 FIRE: 28 22:20:10 -991.682450 0.0323 FIRE: 29 22:20:10 -991.682738 0.0283 FIRE: 30 22:20:10 -991.683002 0.0234 FIRE: 31 22:20:10 -991.683222 0.0178 FIRE: 32 22:20:10 -991.683384 0.0116 FIRE: 33 22:20:10 -991.683481 0.0126 FIRE: 34 22:20:10 -991.683530 0.0168 FIRE: 35 22:20:10 -991.683540 0.0165 FIRE: 36 22:20:10 -991.683560 0.0158 FIRE: 37 22:20:10 -991.683587 0.0147 FIRE: 38 22:20:10 -991.683621 0.0134 FIRE: 39 22:20:10 -991.683659 0.0119 FIRE: 40 22:20:10 -991.683700 0.0102 FIRE: 41 22:20:10 -991.683740 0.0084 FIRE: 42 22:20:10 -991.683782 0.0077 FIRE: 43 22:20:11 -991.683824 0.0067 FIRE: 44 22:20:11 -991.683863 0.0053 FIRE: 45 22:20:11 -991.683896 0.0057 FIRE: 46 22:20:11 -991.683921 0.0068 FIRE: 47 22:20:11 -991.683937 0.0077 FIRE: 48 22:20:11 -991.683949 0.0082 FIRE: 49 22:20:11 -991.683961 0.0080 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701704 Iterations: 587 Function evaluations: 989 Current VFE: 3.70170363755 Energy of Supercell: -1000.0207087 Unrelaxed Cell Volume: 4327.50917066 Current Relaxed Cell Volume: 4336.22039968 Current Relaxation Volume: -8.71122902447 Current Cell: [[ 1.63068639e+01 0.00000000e+00 0.00000000e+00] [ 1.15729395e-07 1.63068643e+01 0.00000000e+00] [-6.00098294e-08 1.31534414e-07 1.63068639e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:16 -991.689280 0.0189 FIRE: 1 22:20:16 -991.689298 0.0178 FIRE: 2 22:20:16 -991.689331 0.0159 FIRE: 3 22:20:16 -991.689369 0.0133 FIRE: 4 22:20:16 -991.689406 0.0102 FIRE: 5 22:20:16 -991.689435 0.0070 FIRE: 6 22:20:16 -991.689456 0.0041 FIRE: 7 22:20:16 -991.689470 0.0034 FIRE: 8 22:20:16 -991.689480 0.0038 FIRE: 9 22:20:16 -991.689487 0.0037 FIRE: 10 22:20:16 -991.689493 0.0030 FIRE: 11 22:20:16 -991.689496 0.0038 FIRE: 12 22:20:16 -991.689497 0.0037 FIRE: 13 22:20:16 -991.689499 0.0036 FIRE: 14 22:20:16 -991.689501 0.0034 FIRE: 15 22:20:16 -991.689504 0.0032 FIRE: 16 22:20:16 -991.689506 0.0029 FIRE: 17 22:20:16 -991.689509 0.0025 FIRE: 18 22:20:16 -991.689510 0.0021 FIRE: 19 22:20:16 -991.689511 0.0015 FIRE: 20 22:20:16 -991.689512 0.0008 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701467 Iterations: 178 Function evaluations: 384 Current VFE: 3.7014672468 Energy of Supercell: -1000.0207087 Unrelaxed Cell Volume: 4327.50917066 Current Relaxed Cell Volume: 4336.46059515 Current Relaxation Volume: -8.95142449798 Current Cell: [[ 1.63071651e+01 0.00000000e+00 0.00000000e+00] [ 1.18342508e-07 1.63071650e+01 0.00000000e+00] [-6.03836625e-08 1.34681593e-07 1.63071651e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:18 -991.689516 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.701467 Iterations: 134 Function evaluations: 300 Step Time Energy fmax FIRE: 0 22:20:19 -991.689516 0.0004 FIRE: 1 22:20:19 -991.689516 0.0004 FIRE: 2 22:20:19 -991.689516 0.0004 FIRE: 3 22:20:19 -991.689516 0.0003 FIRE: 4 22:20:19 -991.689517 0.0002 FIRE: 5 22:20:19 -991.689517 0.0002 FIRE: 6 22:20:19 -991.689517 0.0003 FIRE: 7 22:20:19 -991.689517 0.0002 FIRE: 8 22:20:19 -991.689517 0.0002 FIRE: 9 22:20:19 -991.689517 0.0002 FIRE: 10 22:20:19 -991.689517 0.0002 FIRE: 11 22:20:19 -991.689517 0.0002 FIRE: 12 22:20:19 -991.689517 0.0002 FIRE: 13 22:20:19 -991.689517 0.0002 FIRE: 14 22:20:19 -991.689517 0.0002 FIRE: 15 22:20:19 -991.689517 0.0002 FIRE: 16 22:20:19 -991.689517 0.0002 FIRE: 17 22:20:19 -991.689517 0.0002 FIRE: 18 22:20:19 -991.689517 0.0002 FIRE: 19 22:20:19 -991.689517 0.0001 Optimization terminated successfully. Current function value: 3.701466 Iterations: 179 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.70146634945 Vacancy Formation Energy (unrelaxed): 4.10355973357 Unrelaxed Cell Volume: 4327.50917066 Relaxed Cell Volume: 4336.46059515 Relaxation Volume: -8.95142449798 Relaxed Cell Vector: [16.307156765456025, 1.2134973093659558e-07, 16.307156771012842, -6.075471968775591e-08, 1.393753413587247e-07, 16.30715675655344] Unrelaxed Cell Vector: [16.29593682288, 0.0, 16.29593682288, 0.0, 0.0, 16.29593682288] Relaxed Cell: [[ 1.63071568e+01 0.00000000e+00 0.00000000e+00] [ 1.21349731e-07 1.63071568e+01 0.00000000e+00] [-6.07547197e-08 1.39375341e-07 1.63071568e+01]] Unrelaxed Cell: [[16.29593682 0. 0. ] [ 0. 16.29593682 0. ] [ 0. 0. 16.29593682]] Supercell Size: 4 Unrelaxed Cell: [[21.72791576 0. 0. ] [ 0. 21.72791576 0. ] [ 0. 0. 21.72791576]] Unrelaxed Cell Vector: [21.727915763840002, 0.0, 21.727915763840002, 0.0, 0.0, 21.727915763840002] Unrelaxed Cell Energy: -2370.41945766 Energy of Unrelaxed Cell With Vacancy: -2370.41945766 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:22 -2361.686172 0.8729 FIRE: 1 22:20:22 -2361.724799 0.8148 FIRE: 2 22:20:22 -2361.787553 0.7057 FIRE: 3 22:20:22 -2361.854757 0.5600 FIRE: 4 22:20:22 -2361.913116 0.3988 FIRE: 5 22:20:22 -2361.960064 0.2468 FIRE: 6 22:20:22 -2361.997420 0.2253 FIRE: 7 22:20:22 -2362.024181 0.1625 FIRE: 8 22:20:22 -2362.039561 0.1838 FIRE: 9 22:20:22 -2362.044857 0.1983 FIRE: 10 22:20:22 -2362.047028 0.1868 FIRE: 11 22:20:22 -2362.050922 0.1649 FIRE: 12 22:20:22 -2362.055787 0.1347 FIRE: 13 22:20:22 -2362.060800 0.0991 FIRE: 14 22:20:22 -2362.065317 0.0623 FIRE: 15 22:20:22 -2362.069057 0.0730 FIRE: 16 22:20:22 -2362.072086 0.0779 FIRE: 17 22:20:22 -2362.074854 0.0725 FIRE: 18 22:20:22 -2362.077302 0.0547 FIRE: 19 22:20:22 -2362.079023 0.0337 FIRE: 20 22:20:22 -2362.079427 0.0462 FIRE: 21 22:20:22 -2362.079517 0.0458 FIRE: 22 22:20:22 -2362.079691 0.0450 FIRE: 23 22:20:22 -2362.079937 0.0439 FIRE: 24 22:20:22 -2362.080237 0.0423 FIRE: 25 22:20:22 -2362.080572 0.0404 FIRE: 26 22:20:22 -2362.080923 0.0381 FIRE: 27 22:20:22 -2362.081273 0.0354 FIRE: 28 22:20:22 -2362.081642 0.0322 FIRE: 29 22:20:22 -2362.082012 0.0282 FIRE: 30 22:20:22 -2362.082363 0.0234 FIRE: 31 22:20:22 -2362.082676 0.0179 FIRE: 32 22:20:22 -2362.082937 0.0118 FIRE: 33 22:20:22 -2362.083144 0.0137 FIRE: 34 22:20:22 -2362.083325 0.0184 FIRE: 35 22:20:22 -2362.083527 0.0198 FIRE: 36 22:20:22 -2362.083789 0.0171 FIRE: 37 22:20:22 -2362.084091 0.0104 FIRE: 38 22:20:22 -2362.084348 0.0070 FIRE: 39 22:20:22 -2362.084452 0.0049 FIRE: 40 22:20:22 -2362.084460 0.0044 FIRE: 41 22:20:22 -2362.084474 0.0036 FIRE: 42 22:20:22 -2362.084491 0.0025 FIRE: 43 22:20:22 -2362.084507 0.0020 FIRE: 44 22:20:22 -2362.084521 0.0020 FIRE: 45 22:20:22 -2362.084531 0.0019 FIRE: 46 22:20:22 -2362.084538 0.0020 FIRE: 47 22:20:22 -2362.084543 0.0020 FIRE: 48 22:20:22 -2362.084544 0.0016 FIRE: 49 22:20:22 -2362.084544 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702878 Iterations: 542 Function evaluations: 923 Current VFE: 3.70287787104 Energy of Supercell: -2370.41945766 Unrelaxed Cell Volume: 10257.7995156 Current Relaxed Cell Volume: 10266.6281349 Current Relaxation Volume: -8.82861925729 Current Cell: [[ 2.17341474e+01 0.00000000e+00 0.00000000e+00] [-1.73371299e-07 2.17341478e+01 0.00000000e+00] [ 1.43775576e-07 1.72594377e-07 2.17341473e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:39 -2362.086854 0.0035 FIRE: 1 22:20:39 -2362.086856 0.0033 FIRE: 2 22:20:39 -2362.086860 0.0030 FIRE: 3 22:20:39 -2362.086863 0.0026 FIRE: 4 22:20:39 -2362.086866 0.0021 FIRE: 5 22:20:39 -2362.086868 0.0015 FIRE: 6 22:20:39 -2362.086869 0.0011 FIRE: 7 22:20:39 -2362.086869 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702863 Iterations: 156 Function evaluations: 349 Current VFE: 3.70286299441 Energy of Supercell: -2370.41945766 Unrelaxed Cell Volume: 10257.7995156 Current Relaxed Cell Volume: 10266.6608449 Current Relaxation Volume: -8.86132931869 Current Cell: [[ 2.17341705e+01 0.00000000e+00 0.00000000e+00] [-1.77078256e-07 2.17341707e+01 0.00000000e+00] [ 1.46198915e-07 1.70019200e-07 2.17341707e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:46 -2362.086869 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.702863 Iterations: 121 Function evaluations: 286 Step Time Energy fmax FIRE: 0 22:20:51 -2362.086869 0.0008 FIRE: 1 22:20:51 -2362.086870 0.0007 FIRE: 2 22:20:51 -2362.086870 0.0006 FIRE: 3 22:20:51 -2362.086871 0.0006 FIRE: 4 22:20:51 -2362.086871 0.0006 FIRE: 5 22:20:51 -2362.086871 0.0005 FIRE: 6 22:20:52 -2362.086871 0.0005 FIRE: 7 22:20:52 -2362.086871 0.0005 FIRE: 8 22:20:52 -2362.086871 0.0005 FIRE: 9 22:20:52 -2362.086871 0.0005 FIRE: 10 22:20:52 -2362.086872 0.0005 FIRE: 11 22:20:52 -2362.086872 0.0004 FIRE: 12 22:20:52 -2362.086872 0.0004 FIRE: 13 22:20:52 -2362.086872 0.0004 FIRE: 14 22:20:52 -2362.086872 0.0003 FIRE: 15 22:20:52 -2362.086872 0.0003 FIRE: 16 22:20:52 -2362.086872 0.0003 FIRE: 17 22:20:52 -2362.086872 0.0002 FIRE: 18 22:20:52 -2362.086872 0.0002 FIRE: 19 22:20:52 -2362.086872 0.0002 Optimization terminated successfully. Current function value: 3.702860 Iterations: 191 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.70285997156 Vacancy Formation Energy (unrelaxed): 4.10355973357 Unrelaxed Cell Volume: 10257.7995156 Relaxed Cell Volume: 10266.6608449 Relaxation Volume: -8.86132931869 Relaxed Cell Vector: [21.73417812899811, -1.8028281457626443e-07, 21.734178479755332, 1.4576477893217212e-07, 1.7305916883969726e-07, 21.734178399009465] Unrelaxed Cell Vector: [21.727915763840002, 0.0, 21.727915763840002, 0.0, 0.0, 21.727915763840002] Relaxed Cell: [[ 2.17341781e+01 0.00000000e+00 0.00000000e+00] [-1.80282815e-07 2.17341785e+01 0.00000000e+00] [ 1.45764779e-07 1.73059169e-07 2.17341784e+01]] Unrelaxed Cell: [[21.72791576 0. 0. ] [ 0. 21.72791576 0. ] [ 0. 0. 21.72791576]] Supercell Size: 5 Unrelaxed Cell: [[27.1598947 0. 0. ] [ 0. 27.1598947 0. ] [ 0. 0. 27.1598947]] Unrelaxed Cell Vector: [27.159894704800003, 0.0, 27.159894704800003, 0.0, 0.0, 27.159894704800003] Unrelaxed Cell Energy: -4629.72550325 Energy of Unrelaxed Cell With Vacancy: -4629.72550325 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:20:58 -4620.992218 0.8729 FIRE: 1 22:20:58 -4621.030845 0.8148 FIRE: 2 22:20:58 -4621.093599 0.7057 FIRE: 3 22:20:58 -4621.160802 0.5600 FIRE: 4 22:20:58 -4621.219161 0.3988 FIRE: 5 22:20:58 -4621.266110 0.2468 FIRE: 6 22:20:58 -4621.303466 0.2253 FIRE: 7 22:20:58 -4621.330226 0.1625 FIRE: 8 22:20:58 -4621.345607 0.1838 FIRE: 9 22:20:58 -4621.350903 0.1983 FIRE: 10 22:20:58 -4621.353074 0.1868 FIRE: 11 22:20:58 -4621.356968 0.1649 FIRE: 12 22:20:58 -4621.361833 0.1347 FIRE: 13 22:20:59 -4621.366846 0.0991 FIRE: 14 22:20:59 -4621.371364 0.0623 FIRE: 15 22:20:59 -4621.375104 0.0730 FIRE: 16 22:20:59 -4621.378134 0.0779 FIRE: 17 22:20:59 -4621.380904 0.0725 FIRE: 18 22:20:59 -4621.383353 0.0547 FIRE: 19 22:20:59 -4621.385073 0.0336 FIRE: 20 22:20:59 -4621.385473 0.0462 FIRE: 21 22:20:59 -4621.385563 0.0458 FIRE: 22 22:20:59 -4621.385736 0.0450 FIRE: 23 22:20:59 -4621.385980 0.0439 FIRE: 24 22:20:59 -4621.386278 0.0423 FIRE: 25 22:20:59 -4621.386612 0.0404 FIRE: 26 22:20:59 -4621.386961 0.0381 FIRE: 27 22:20:59 -4621.387309 0.0354 FIRE: 28 22:20:59 -4621.387676 0.0322 FIRE: 29 22:20:59 -4621.388045 0.0282 FIRE: 30 22:20:59 -4621.388398 0.0234 FIRE: 31 22:20:59 -4621.388719 0.0179 FIRE: 32 22:20:59 -4621.388995 0.0118 FIRE: 33 22:20:59 -4621.389231 0.0136 FIRE: 34 22:20:59 -4621.389453 0.0183 FIRE: 35 22:20:59 -4621.389710 0.0199 FIRE: 36 22:20:59 -4621.390035 0.0172 FIRE: 37 22:20:59 -4621.390405 0.0105 FIRE: 38 22:20:59 -4621.390732 0.0069 FIRE: 39 22:20:59 -4621.390916 0.0053 FIRE: 40 22:20:59 -4621.390912 0.0090 FIRE: 41 22:20:59 -4621.390928 0.0084 FIRE: 42 22:20:59 -4621.390956 0.0073 FIRE: 43 22:20:59 -4621.390992 0.0057 FIRE: 44 22:20:59 -4621.391029 0.0040 FIRE: 45 22:20:59 -4621.391060 0.0031 FIRE: 46 22:20:59 -4621.391083 0.0030 FIRE: 47 22:20:59 -4621.391098 0.0039 FIRE: 48 22:20:59 -4621.391108 0.0046 FIRE: 49 22:20:59 -4621.391115 0.0047 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703464 Iterations: 295 Function evaluations: 560 Current VFE: 3.70346406611 Energy of Supercell: -4629.72550325 Unrelaxed Cell Volume: 20034.764679 Current Relaxed Cell Volume: 20043.6143243 Current Relaxation Volume: -8.84964538155 Current Cell: [[ 2.71638920e+01 0.00000000e+00 0.00000000e+00] [ 8.42637577e-05 2.71638909e+01 0.00000000e+00] [ 5.89195724e-06 -4.71521208e-06 2.71638963e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:10 -4621.392314 0.0026 FIRE: 1 22:21:10 -4621.392319 0.0023 FIRE: 2 22:21:10 -4621.392327 0.0017 FIRE: 3 22:21:10 -4621.392337 0.0012 FIRE: 4 22:21:10 -4621.392344 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703434 Iterations: 164 Function evaluations: 363 Current VFE: 3.7034337696 Energy of Supercell: -4629.72550325 Unrelaxed Cell Volume: 20034.764679 Current Relaxed Cell Volume: 20043.6093664 Current Relaxation Volume: -8.84468745377 Current Cell: [[ 2.71638910e+01 0.00000000e+00 0.00000000e+00] [ 5.81803221e-05 2.71638911e+01 0.00000000e+00] [ 6.29922000e-06 -5.01964342e-06 2.71638905e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:20 -4621.392344 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.703434 Iterations: 119 Function evaluations: 295 Step Time Energy fmax FIRE: 0 22:21:30 -4621.392344 0.0006 FIRE: 1 22:21:30 -4621.392345 0.0006 FIRE: 2 22:21:30 -4621.392346 0.0005 FIRE: 3 22:21:30 -4621.392348 0.0005 FIRE: 4 22:21:30 -4621.392349 0.0004 FIRE: 5 22:21:30 -4621.392351 0.0004 FIRE: 6 22:21:30 -4621.392353 0.0003 FIRE: 7 22:21:30 -4621.392355 0.0003 FIRE: 8 22:21:30 -4621.392357 0.0004 FIRE: 9 22:21:30 -4621.392358 0.0003 FIRE: 10 22:21:30 -4621.392360 0.0002 FIRE: 11 22:21:30 -4621.392361 0.0002 FIRE: 12 22:21:30 -4621.392362 0.0003 FIRE: 13 22:21:30 -4621.392362 0.0003 FIRE: 14 22:21:30 -4621.392362 0.0003 FIRE: 15 22:21:30 -4621.392362 0.0002 FIRE: 16 22:21:30 -4621.392362 0.0002 FIRE: 17 22:21:30 -4621.392362 0.0002 FIRE: 18 22:21:30 -4621.392362 0.0002 FIRE: 19 22:21:30 -4621.392363 0.0001 Optimization terminated successfully. Current function value: 3.703415 Iterations: 231 Function evaluations: 510 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.70341505405 Vacancy Formation Energy (unrelaxed): 4.10355973356 Unrelaxed Cell Volume: 20034.764679 Relaxed Cell Volume: 20043.6093664 Relaxation Volume: -8.84468745377 Relaxed Cell Vector: [27.16389059631782, 2.105464242604286e-05, 27.163889989437337, 7.313472637087077e-06, -5.36998462729634e-06, 27.163890809096266] Unrelaxed Cell Vector: [27.159894704800003, 0.0, 27.159894704800003, 0.0, 0.0, 27.159894704800003] Relaxed Cell: [[ 2.71638906e+01 0.00000000e+00 0.00000000e+00] [ 2.10546424e-05 2.71638900e+01 0.00000000e+00] [ 7.31347264e-06 -5.36998463e-06 2.71638908e+01]] Unrelaxed Cell: [[27.1598947 0. 0. ] [ 0. 27.1598947 0. ] [ 0. 0. 27.1598947]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.1035597335666125, 4.103559733567636, 4.103559733564907] Formation Energy By Size: [3.7014663494503566, 3.702859971564976, 3.70341505405122] Relaxation Volume By Size: [-8.951424497981861, -8.861329318693606, -8.844687453769438] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.10355973 4.10355973] Fitting Results: (array([ 4.10355973e+00, -4.78096098e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.70146635 3.70285997] Fitting Results: (array([ 3.70387694, -0.06508592]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-8.9514245 -8.86132932] Fitting Results: (array([-8.79558419, -4.20768837]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.10355973 4.10355973] Fitting Results: (array([4.10355973e+00, 3.57795751e-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: [3.70285997 3.70341505] Fitting Results: (array([ 3.70399744, -0.0727977 ]), 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: [-8.86132932 -8.84468745] Fitting Results: (array([-8.82722714, -2.18253966]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.10355973 4.10355973 4.10355973] Fitting Results: (array([4.10355973e+00, 3.56211050e-11]), array([3.2249513e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.70146635 3.70285997 3.70341505] Fitting Results: (array([ 3.7039286 , -0.06667135]), array([1.16584644e-09]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-8.9514245 -8.86132932 -8.84468745] Fitting Results: (array([-8.80915014, -3.79134721]), array([8.03980467e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [4.10355973 4.10355973 4.10355973] Fitting Results: (array([ 4.10355973e+00, 1.69585637e-09, -4.42381400e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.70146635 3.70285997 3.70341505] Fitting Results: (array([ 3.70406638, -0.09823802, 0.08411161]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-8.9514245 -8.86132932 -8.84468745] Fitting Results: (array([ -8.84533212, 4.49820019, -22.08808299]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [4.10355973 4.10355973 4.10355973] Fitting Results: (array([ 4.10355973e+00, 9.35315283e-10, -6.70658958e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.70146635 3.70285997 3.70341505] Fitting Results: (array([ 3.70404447, -0.08377757, 0.12751487]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-8.9514245 -8.86132932 -8.84468745] Fitting Results: (array([ -8.83957852, 0.70082203, -33.48597109]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [4.10355973 4.10355973 4.10355973] Fitting Results: (array([ 4.10355973e+00, 6.87834980e-10, -1.39682968e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.70146635 3.70285997 3.70341505] Fitting Results: (array([ 3.70403063, -0.07907213, 0.26558439]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-8.9514245 -8.86132932 -8.84468745] Fitting Results: (array([ -8.83594509, -0.53484612, -69.74364183]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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([4.10355973356838, 4.103559733562044]) list([4.1035597335656675]) list([4.103559733558418]) list([4.103559733559569]) list([4.103559733560299])] Formation Energy Fits By Size: [list([3.7038769390540214, 3.703997435676129]) list([3.703928598324106]) list([3.704066379619709]) list([3.7040444698486317]) list([3.70403063372508])] Relaxation Volume Fits By Size: [list([-8.79558418786163, -8.827227136471947]) list([-8.809150141826285]) list([-8.845332122532492]) list([-8.839578519251983]) list([-8.835945091701321])] [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" 4.103559733562044 "source-unit" "eV" "source-std-uncert-value" 1.8715544683800897e-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" [ "diamond" ] } "host-a" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "host-b" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "host-c" { "source-value" 5.431978940960001 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.629725503248426 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431978940960001 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.703997435676129 "source-unit" "eV" "source-std-uncert-value" 7.143905772869021e-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" [ "diamond" ] } "host-a" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "host-b" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "host-c" { "source-value" 5.431978940960001 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.629725503248426 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431978940960001 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -8.827227136471947 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018124956922251134 } "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" [ "diamond" ] } "host-a" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "host-b" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "host-c" { "source-value" 5.431978940960001 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]