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 MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 [5.431000001728535] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29300001 0. 0. ] [ 0. 16.29300001 0. ] [ 0. 0. 16.29300001]] Unrelaxed Cell Vector: [16.293000005185604, 0.0, 16.293000005185604, 0.0, 0.0, 16.293000005185604] Unrelaxed Cell Energy: -1000.0799999861712 Energy of Unrelaxed Cell With Vacancy: -1000.0799999861712 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:37 -991.020309* 2.1253 FIRE: 1 16:11:37 -991.274999* 1.7326 FIRE: 2 16:11:37 -991.539094* 1.1271 FIRE: 3 16:11:37 -991.677938* 0.6438 FIRE: 4 16:11:37 -991.771177* 0.8286 FIRE: 5 16:11:37 -991.889400* 0.7239 FIRE: 6 16:11:37 -992.027550* 0.4572 FIRE: 7 16:11:37 -992.154315* 0.3888 FIRE: 8 16:11:37 -992.248978* 0.2546 FIRE: 9 16:11:37 -992.303420* 0.3545 FIRE: 10 16:11:37 -992.317964* 0.3244 FIRE: 11 16:11:37 -992.342610* 0.2677 FIRE: 12 16:11:37 -992.370389* 0.1917 FIRE: 13 16:11:37 -992.394823* 0.1489 FIRE: 14 16:11:37 -992.412704* 0.1582 FIRE: 15 16:11:37 -992.424956* 0.1469 FIRE: 16 16:11:37 -992.434555* 0.1784 FIRE: 17 16:11:37 -992.444706* 0.2072 FIRE: 18 16:11:37 -992.455675* 0.1975 FIRE: 19 16:11:37 -992.465691* 0.1391 FIRE: 20 16:11:37 -992.471466* 0.1453 FIRE: 21 16:11:37 -992.472224* 0.1441 FIRE: 22 16:11:37 -992.473627* 0.1417 FIRE: 23 16:11:37 -992.475480* 0.1379 FIRE: 24 16:11:37 -992.477555* 0.1326 FIRE: 25 16:11:37 -992.479650* 0.1256 FIRE: 26 16:11:37 -992.481634* 0.1166 FIRE: 27 16:11:37 -992.483461* 0.1056 FIRE: 28 16:11:37 -992.485303* 0.0914 FIRE: 29 16:11:37 -992.487124* 0.0739 FIRE: 30 16:11:37 -992.488816* 0.0537 FIRE: 31 16:11:37 -992.490193* 0.0322 FIRE: 32 16:11:37 -992.491105* 0.0280 FIRE: 33 16:11:37 -992.491577* 0.0303 FIRE: 34 16:11:37 -992.491756* 0.0270 FIRE: 35 16:11:37 -992.491846* 0.0262 FIRE: 36 16:11:37 -992.492017* 0.0250 FIRE: 37 16:11:37 -992.492250* 0.0242 FIRE: 38 16:11:37 -992.492524* 0.0230 FIRE: 39 16:11:37 -992.492814* 0.0215 FIRE: 40 16:11:37 -992.493101* 0.0196 FIRE: 41 16:11:37 -992.493371* 0.0174 FIRE: 42 16:11:37 -992.493639* 0.0146 FIRE: 43 16:11:37 -992.493892* 0.0111 FIRE: 44 16:11:37 -992.494108* 0.0104 FIRE: 45 16:11:37 -992.494259* 0.0084 FIRE: 46 16:11:37 -992.494312* 0.0154 FIRE: 47 16:11:37 -992.494316* 0.0153 FIRE: 48 16:11:37 -992.494323* 0.0151 FIRE: 49 16:11:37 -992.494333* 0.0149 FIRE: 50 16:11:37 -992.494345* 0.0146 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.933864 Iterations: 564 Function evaluations: 945 Current VFE: 2.9338638903660694 Energy of Supercell: -1000.0799999861712 Unrelaxed Cell Volume: 4325.169909886741 Current Relaxed Cell Volume: 4307.5390087840315 Current Relaxation Volume: 17.630901102709686 Current Cell: [[ 1.62708314e+01 0.00000000e+00 0.00000000e+00] [ 5.90738809e-08 1.62708310e+01 0.00000000e+00] [-2.58153771e-07 5.44058788e-08 1.62708312e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:39 -992.516136* 0.0386 FIRE: 1 16:11:39 -992.516215* 0.0359 FIRE: 2 16:11:39 -992.516348* 0.0308 FIRE: 3 16:11:39 -992.516505* 0.0239 FIRE: 4 16:11:39 -992.516654* 0.0160 FIRE: 5 16:11:39 -992.516775* 0.0081 FIRE: 6 16:11:39 -992.516861* 0.0073 FIRE: 7 16:11:39 -992.516919* 0.0065 FIRE: 8 16:11:39 -992.516959* 0.0074 FIRE: 9 16:11:39 -992.516975* 0.0089 FIRE: 10 16:11:39 -992.516978* 0.0088 FIRE: 11 16:11:39 -992.516984* 0.0084 FIRE: 12 16:11:39 -992.516991* 0.0078 FIRE: 13 16:11:39 -992.517000* 0.0070 FIRE: 14 16:11:39 -992.517008* 0.0061 FIRE: 15 16:11:39 -992.517015* 0.0050 FIRE: 16 16:11:39 -992.517021* 0.0038 FIRE: 17 16:11:39 -992.517025* 0.0023 FIRE: 18 16:11:39 -992.517026* 0.0007 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.932964 Iterations: 160 Function evaluations: 364 Current VFE: 2.9329644894345392 Energy of Supercell: -1000.0799999861712 Unrelaxed Cell Volume: 4325.169909886741 Current Relaxed Cell Volume: 4307.180563132355 Current Relaxation Volume: 17.989346754386133 Current Cell: [[ 1.62703800e+01 0.00000000e+00 0.00000000e+00] [ 5.88344872e-08 1.62703797e+01 0.00000000e+00] [-2.64426354e-07 5.60347894e-08 1.62703799e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:40 -992.517035* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.932964 Iterations: 119 Function evaluations: 275 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:41 -992.517035* 0.0007 FIRE: 1 16:11:41 -992.517036* 0.0006 FIRE: 2 16:11:41 -992.517036* 0.0004 FIRE: 3 16:11:41 -992.517037* 0.0005 FIRE: 4 16:11:41 -992.517037* 0.0003 FIRE: 5 16:11:41 -992.517037* 0.0002 FIRE: 6 16:11:41 -992.517037* 0.0002 FIRE: 7 16:11:41 -992.517037* 0.0002 FIRE: 8 16:11:41 -992.517037* 0.0002 FIRE: 9 16:11:41 -992.517037* 0.0002 FIRE: 10 16:11:41 -992.517037* 0.0002 FIRE: 11 16:11:41 -992.517037* 0.0002 FIRE: 12 16:11:41 -992.517037* 0.0002 FIRE: 13 16:11:41 -992.517037* 0.0002 FIRE: 14 16:11:41 -992.517037* 0.0002 FIRE: 15 16:11:41 -992.517037* 0.0002 FIRE: 16 16:11:41 -992.517037* 0.0001 FIRE: 17 16:11:41 -992.517037* 0.0001 FIRE: 18 16:11:41 -992.517037* 0.0001 FIRE: 19 16:11:41 -992.517037* 0.0001 FIRE: 20 16:11:41 -992.517037* 0.0001 Optimization terminated successfully. Current function value: 2.932963 Iterations: 175 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.9329625835263187 Vacancy Formation Energy (unrelaxed): 4.429690879630243 Unrelaxed Cell Volume: 4325.169909886741 Relaxed Cell Volume: 4307.180563132355 Relaxation Volume: 17.989346754386133 Relaxed Cell Vector: [16.270383786003087, 6.012283871180624e-08, 16.270383532810907, -2.6059970449853276e-07, 5.77696959951638e-08, 16.27038376001805] Unrelaxed Cell Vector: [16.293000005185604, 0.0, 16.293000005185604, 0.0, 0.0, 16.293000005185604] Relaxed Cell: [[ 1.62703838e+01 0.00000000e+00 0.00000000e+00] [ 6.01228387e-08 1.62703835e+01 0.00000000e+00] [-2.60599704e-07 5.77696960e-08 1.62703838e+01]] Unrelaxed Cell: [[16.29300001 0. 0. ] [ 0. 16.29300001 0. ] [ 0. 0. 16.29300001]] Supercell Size: 4 Unrelaxed Cell: [[21.72400001 0. 0. ] [ 0. 21.72400001 0. ] [ 0. 0. 21.72400001]] Unrelaxed Cell Vector: [21.72400000691414, 0.0, 21.72400000691414, 0.0, 0.0, 21.72400000691414] Unrelaxed Cell Energy: -2370.5599999672318 Energy of Unrelaxed Cell With Vacancy: -2370.5599999672318 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:42 -2361.500309* 2.1253 FIRE: 1 16:11:42 -2361.754999* 1.7326 FIRE: 2 16:11:42 -2362.019094* 1.1271 FIRE: 3 16:11:42 -2362.157938* 0.6438 FIRE: 4 16:11:42 -2362.251177* 0.8286 FIRE: 5 16:11:42 -2362.369403* 0.7239 FIRE: 6 16:11:42 -2362.507567* 0.4572 FIRE: 7 16:11:42 -2362.634232* 0.3887 FIRE: 8 16:11:43 -2362.728478* 0.2544 FIRE: 9 16:11:43 -2362.784254* 0.3558 FIRE: 10 16:11:43 -2362.799311* 0.3255 FIRE: 11 16:11:43 -2362.824736* 0.2684 FIRE: 12 16:11:43 -2362.853125* 0.1918 FIRE: 13 16:11:43 -2362.877492* 0.1502 FIRE: 14 16:11:43 -2362.894269* 0.1590 FIRE: 15 16:11:43 -2362.904506* 0.1462 FIRE: 16 16:11:43 -2362.911824* 0.1802 FIRE: 17 16:11:43 -2362.920087* 0.2094 FIRE: 18 16:11:43 -2362.930569* 0.2007 FIRE: 19 16:11:43 -2362.942131* 0.1438 FIRE: 20 16:11:43 -2362.951087* 0.1421 FIRE: 21 16:11:43 -2362.954305* 0.2374 FIRE: 22 16:11:43 -2362.955546* 0.2290 FIRE: 23 16:11:43 -2362.957801* 0.2129 FIRE: 24 16:11:43 -2362.960680* 0.1900 FIRE: 25 16:11:43 -2362.963728* 0.1616 FIRE: 26 16:11:43 -2362.966549* 0.1296 FIRE: 27 16:11:43 -2362.968904* 0.0962 FIRE: 28 16:11:43 -2362.970761* 0.0642 FIRE: 29 16:11:43 -2362.972377* 0.0561 FIRE: 30 16:11:43 -2362.973833* 0.0596 FIRE: 31 16:11:43 -2362.975146* 0.0531 FIRE: 32 16:11:43 -2362.976158* 0.0377 FIRE: 33 16:11:43 -2362.976647* 0.0341 FIRE: 34 16:11:43 -2362.976732* 0.0336 FIRE: 35 16:11:43 -2362.976896* 0.0327 FIRE: 36 16:11:43 -2362.977129* 0.0313 FIRE: 37 16:11:43 -2362.977417* 0.0295 FIRE: 38 16:11:43 -2362.977743* 0.0274 FIRE: 39 16:11:43 -2362.978091* 0.0250 FIRE: 40 16:11:43 -2362.978447* 0.0223 FIRE: 41 16:11:43 -2362.978832* 0.0192 FIRE: 42 16:11:43 -2362.979230* 0.0156 FIRE: 43 16:11:43 -2362.979622* 0.0115 FIRE: 44 16:11:43 -2362.979984* 0.0129 FIRE: 45 16:11:43 -2362.980303* 0.0194 FIRE: 46 16:11:43 -2362.980586* 0.0245 FIRE: 47 16:11:43 -2362.980868* 0.0272 FIRE: 48 16:11:43 -2362.981192* 0.0267 FIRE: 49 16:11:43 -2362.981580* 0.0226 FIRE: 50 16:11:43 -2362.981995* 0.0148 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.938691 Iterations: 339 Function evaluations: 631 Current VFE: 2.93869145807912 Energy of Supercell: -2370.5599999672318 Unrelaxed Cell Volume: 10252.25460121302 Current Relaxed Cell Volume: 10234.533611013252 Current Relaxation Volume: 17.720990199768494 Current Cell: [[2.17114768e+01 0.00000000e+00 0.00000000e+00] [1.32075452e-05 2.17114759e+01 0.00000000e+00] [2.93584280e-05 5.95142730e-05 2.17114758e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:47 -2362.991309* 0.0249 FIRE: 1 16:11:47 -2362.991379* 0.0228 FIRE: 2 16:11:47 -2362.991495* 0.0191 FIRE: 3 16:11:47 -2362.991618* 0.0139 FIRE: 4 16:11:47 -2362.991717* 0.0081 FIRE: 5 16:11:47 -2362.991773* 0.0031 FIRE: 6 16:11:47 -2362.991793* 0.0056 FIRE: 7 16:11:47 -2362.991797* 0.0054 FIRE: 8 16:11:47 -2362.991803* 0.0050 FIRE: 9 16:11:47 -2362.991812* 0.0046 FIRE: 10 16:11:47 -2362.991823* 0.0040 FIRE: 11 16:11:47 -2362.991835* 0.0035 FIRE: 12 16:11:47 -2362.991847* 0.0029 FIRE: 13 16:11:47 -2362.991859* 0.0024 FIRE: 14 16:11:47 -2362.991873* 0.0020 FIRE: 15 16:11:47 -2362.991886* 0.0017 FIRE: 16 16:11:47 -2362.991899* 0.0026 FIRE: 17 16:11:47 -2362.991912* 0.0034 FIRE: 18 16:11:47 -2362.991925* 0.0040 FIRE: 19 16:11:47 -2362.991939* 0.0040 FIRE: 20 16:11:47 -2362.991955* 0.0034 FIRE: 21 16:11:47 -2362.991969* 0.0021 FIRE: 22 16:11:47 -2362.991980* 0.0006 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.938019 Iterations: 267 Function evaluations: 524 Current VFE: 2.9380189127546146 Energy of Supercell: -2370.5599999672318 Unrelaxed Cell Volume: 10252.25460121302 Current Relaxed Cell Volume: 10234.336597583126 Current Relaxation Volume: 17.918003629894883 Current Cell: [[2.17113370e+01 0.00000000e+00 0.00000000e+00] [1.83484804e-05 2.17113367e+01 0.00000000e+00] [2.49152109e-05 3.05424939e-05 2.17113368e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:50 -2362.991981* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.938019 Iterations: 197 Function evaluations: 402 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:53 -2362.991981* 0.0006 FIRE: 1 16:11:53 -2362.991981* 0.0005 FIRE: 2 16:11:53 -2362.991982* 0.0004 FIRE: 3 16:11:53 -2362.991982* 0.0004 FIRE: 4 16:11:53 -2362.991983* 0.0002 FIRE: 5 16:11:53 -2362.991983* 0.0002 FIRE: 6 16:11:53 -2362.991983* 0.0003 FIRE: 7 16:11:53 -2362.991983* 0.0004 FIRE: 8 16:11:53 -2362.991984* 0.0003 FIRE: 9 16:11:53 -2362.991984* 0.0003 FIRE: 10 16:11:53 -2362.991984* 0.0003 FIRE: 11 16:11:53 -2362.991984* 0.0002 FIRE: 12 16:11:53 -2362.991984* 0.0002 FIRE: 13 16:11:53 -2362.991984* 0.0001 FIRE: 14 16:11:53 -2362.991984* 0.0001 FIRE: 15 16:11:53 -2362.991984* 0.0002 FIRE: 16 16:11:53 -2362.991984* 0.0002 FIRE: 17 16:11:53 -2362.991984* 0.0001 FIRE: 18 16:11:53 -2362.991984* 0.0001 FIRE: 19 16:11:53 -2362.991984* 0.0001 FIRE: 20 16:11:53 -2362.991984* 0.0001 Optimization terminated successfully. Current function value: 2.938016 Iterations: 250 Function evaluations: 538 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.938015786482538 Vacancy Formation Energy (unrelaxed): 4.429690879630016 Unrelaxed Cell Volume: 10252.25460121302 Relaxed Cell Volume: 10234.336597583126 Relaxation Volume: 17.918003629894883 Relaxed Cell Vector: [21.711334220757024, 4.649106596911953e-06, 21.71133417837457, 9.714459982618546e-06, 1.9417709249475394e-05, 21.711334175866817] Unrelaxed Cell Vector: [21.72400000691414, 0.0, 21.72400000691414, 0.0, 0.0, 21.72400000691414] Relaxed Cell: [[2.17113342e+01 0.00000000e+00 0.00000000e+00] [4.64910660e-06 2.17113342e+01 0.00000000e+00] [9.71445998e-06 1.94177092e-05 2.17113342e+01]] Unrelaxed Cell: [[21.72400001 0. 0. ] [ 0. 21.72400001 0. ] [ 0. 0. 21.72400001]] Supercell Size: 5 Unrelaxed Cell: [[27.15500001 0. 0. ] [ 0. 27.15500001 0. ] [ 0. 0. 27.15500001]] Unrelaxed Cell Vector: [27.155000008642673, 0.0, 27.155000008642673, 0.0, 0.0, 27.155000008642673] Unrelaxed Cell Energy: -4629.999999935982 Energy of Unrelaxed Cell With Vacancy: -4629.999999935982 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:56 -4620.940309* 2.1253 FIRE: 1 16:11:56 -4621.194999* 1.7326 FIRE: 2 16:11:56 -4621.459094* 1.1271 FIRE: 3 16:11:56 -4621.597938* 0.6438 FIRE: 4 16:11:56 -4621.691177* 0.8286 FIRE: 5 16:11:56 -4621.809403* 0.7239 FIRE: 6 16:11:56 -4621.947567* 0.4572 FIRE: 7 16:11:56 -4622.074232* 0.3887 FIRE: 8 16:11:56 -4622.168477* 0.2544 FIRE: 9 16:11:56 -4622.224259* 0.3558 FIRE: 10 16:11:56 -4622.239319* 0.3255 FIRE: 11 16:11:56 -4622.264747* 0.2684 FIRE: 12 16:11:56 -4622.293130* 0.1918 FIRE: 13 16:11:56 -4622.317475* 0.1502 FIRE: 14 16:11:56 -4622.334210* 0.1590 FIRE: 15 16:11:56 -4622.344416* 0.1462 FIRE: 16 16:11:56 -4622.351777* 0.1803 FIRE: 17 16:11:56 -4622.360240* 0.2095 FIRE: 18 16:11:57 -4622.371103* 0.2009 FIRE: 19 16:11:57 -4622.383002* 0.1442 FIRE: 20 16:11:57 -4622.391653* 0.1421 FIRE: 21 16:11:57 -4622.393484* 0.2374 FIRE: 22 16:11:57 -4622.394700* 0.2291 FIRE: 23 16:11:57 -4622.396914* 0.2128 FIRE: 24 16:11:57 -4622.399749* 0.1898 FIRE: 25 16:11:57 -4622.402768* 0.1612 FIRE: 26 16:11:57 -4622.405590* 0.1291 FIRE: 27 16:11:57 -4622.407986* 0.0957 FIRE: 28 16:11:57 -4622.409925* 0.0637 FIRE: 29 16:11:57 -4622.411677* 0.0566 FIRE: 30 16:11:57 -4622.413329* 0.0602 FIRE: 31 16:11:57 -4622.414904* 0.0538 FIRE: 32 16:11:57 -4622.416237* 0.0382 FIRE: 33 16:11:57 -4622.417043* 0.0325 FIRE: 34 16:11:57 -4622.417336* 0.0361 FIRE: 35 16:11:57 -4622.417471* 0.0350 FIRE: 36 16:11:57 -4622.417727* 0.0327 FIRE: 37 16:11:57 -4622.418081* 0.0295 FIRE: 38 16:11:57 -4622.418498* 0.0277 FIRE: 39 16:11:57 -4622.418947* 0.0257 FIRE: 40 16:11:57 -4622.419397* 0.0233 FIRE: 41 16:11:57 -4622.419827* 0.0205 FIRE: 42 16:11:57 -4622.420267* 0.0170 FIRE: 43 16:11:57 -4622.420702* 0.0141 FIRE: 44 16:11:57 -4622.421120* 0.0142 FIRE: 45 16:11:57 -4622.421507* 0.0121 FIRE: 46 16:11:57 -4622.421845* 0.0160 FIRE: 47 16:11:57 -4622.422136* 0.0260 FIRE: 48 16:11:57 -4622.422432* 0.0329 FIRE: 49 16:11:57 -4622.422821* 0.0344 FIRE: 50 16:11:57 -4622.423337* 0.0284 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.941928 Iterations: 356 Function evaluations: 649 Current VFE: 2.941927796658092 Energy of Supercell: -4629.999999935982 Unrelaxed Cell Volume: 20023.93476799416 Current Relaxed Cell Volume: 20006.28617571532 Current Relaxation Volume: 17.648592278841534 Current Cell: [[ 2.71470196e+01 0.00000000e+00 0.00000000e+00] [-1.15211359e-06 2.71470205e+01 0.00000000e+00] [ 1.13582238e-05 9.67219200e-06 2.71470191e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:06 -4622.428072* 0.0336 FIRE: 1 16:12:06 -4622.428188* 0.0298 FIRE: 2 16:12:06 -4622.428377* 0.0228 FIRE: 3 16:12:06 -4622.428580* 0.0141 FIRE: 4 16:12:06 -4622.428757* 0.0071 FIRE: 5 16:12:06 -4622.428893* 0.0065 FIRE: 6 16:12:06 -4622.428988* 0.0055 FIRE: 7 16:12:06 -4622.429057* 0.0070 FIRE: 8 16:12:06 -4622.429139* 0.0077 FIRE: 9 16:12:06 -4622.429268* 0.0079 FIRE: 10 16:12:06 -4622.429437* 0.0075 FIRE: 11 16:12:06 -4622.429581* 0.0053 FIRE: 12 16:12:06 -4622.429646* 0.0026 FIRE: 13 16:12:06 -4622.429624* 0.0069 FIRE: 14 16:12:06 -4622.429633* 0.0062 FIRE: 15 16:12:07 -4622.429649* 0.0048 FIRE: 16 16:12:07 -4622.429665* 0.0030 FIRE: 17 16:12:07 -4622.429679* 0.0016 FIRE: 18 16:12:07 -4622.429686* 0.0011 FIRE: 19 16:12:07 -4622.429688* 0.0020 FIRE: 20 16:12:07 -4622.429688* 0.0019 FIRE: 21 16:12:07 -4622.429688* 0.0018 FIRE: 22 16:12:07 -4622.429688* 0.0017 FIRE: 23 16:12:07 -4622.429689* 0.0015 FIRE: 24 16:12:07 -4622.429689* 0.0013 FIRE: 25 16:12:07 -4622.429689* 0.0011 FIRE: 26 16:12:07 -4622.429690* 0.0008 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.940309 Iterations: 148 Function evaluations: 343 Current VFE: 2.9403093602131776 Energy of Supercell: -4629.999999935982 Unrelaxed Cell Volume: 20023.93476799416 Current Relaxed Cell Volume: 20006.032775545264 Current Relaxation Volume: 17.901992448896635 Current Cell: [[ 2.71469052e+01 0.00000000e+00 0.00000000e+00] [-1.18030743e-06 2.71469050e+01 0.00000000e+00] [ 1.12068249e-05 9.81301850e-06 2.71469052e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:09 -4622.429691* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.940309 Iterations: 126 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:11 -4622.429691* 0.0007 FIRE: 1 16:12:11 -4622.429691* 0.0007 FIRE: 2 16:12:11 -4622.429691* 0.0007 FIRE: 3 16:12:11 -4622.429691* 0.0006 FIRE: 4 16:12:11 -4622.429691* 0.0005 FIRE: 5 16:12:11 -4622.429692* 0.0003 FIRE: 6 16:12:11 -4622.429692* 0.0002 FIRE: 7 16:12:11 -4622.429692* 0.0002 FIRE: 8 16:12:11 -4622.429692* 0.0002 FIRE: 9 16:12:12 -4622.429692* 0.0002 FIRE: 10 16:12:12 -4622.429692* 0.0001 FIRE: 11 16:12:12 -4622.429692* 0.0001 FIRE: 12 16:12:12 -4622.429692* 0.0001 FIRE: 13 16:12:12 -4622.429692* 0.0001 FIRE: 14 16:12:12 -4622.429693* 0.0001 FIRE: 15 16:12:12 -4622.429693* 0.0001 FIRE: 16 16:12:12 -4622.429693* 0.0001 FIRE: 17 16:12:12 -4622.429693* 0.0001 FIRE: 18 16:12:12 -4622.429693* 0.0001 FIRE: 19 16:12:12 -4622.429693* 0.0001 FIRE: 20 16:12:12 -4622.429693* 0.0001 Optimization terminated successfully. Current function value: 2.940307 Iterations: 189 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.9403073781086277 Vacancy Formation Energy (unrelaxed): 4.42969087963138 Unrelaxed Cell Volume: 20023.93476799416 Relaxed Cell Volume: 20006.032775545264 Relaxation Volume: 17.901992448896635 Relaxed Cell Vector: [27.1469100753914, -1.214110977626478e-06, 27.146909168704227, 1.0833558054533481e-05, 9.991632653811928e-06, 27.146910628850012] Unrelaxed Cell Vector: [27.155000008642673, 0.0, 27.155000008642673, 0.0, 0.0, 27.155000008642673] Relaxed Cell: [[ 2.71469101e+01 0.00000000e+00 0.00000000e+00] [-1.21411098e-06 2.71469092e+01 0.00000000e+00] [ 1.08335581e-05 9.99163265e-06 2.71469106e+01]] Unrelaxed Cell: [[27.15500001 0. 0. ] [ 0. 27.15500001 0. ] [ 0. 0. 27.15500001]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.429690879630243, 4.429690879630016, 4.42969087963138] Formation Energy By Size: [2.9329625835263187, 2.938015786482538, 2.9403073781086277] Relaxation Volume By Size: [17.989346754386133, 17.918003629894883, 17.901992448896635] [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: [4.42969088 4.42969088] Fitting Results: (array([4.42969088e+00, 1.05591079e-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: [2.93296258 2.93801579] Fitting Results: (array([ 2.94170326, -0.23599824]), 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: [17.98934675 17.91800363] Fitting Results: (array([17.86594243, 3.33191673]), 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: [4.42969088 4.42969088] Fitting Results: (array([ 4.42969088e+00, -1.78897905e-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: [2.93801579 2.94030738] Fitting Results: (array([ 2.94271167, -0.30053661]), 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: [17.91800363 17.90199245] Fitting Results: (array([17.88519383, 2.09982702]), 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: [4.42969088 4.42969088 4.42969088] Fitting Results: (array([ 4.42969088e+00, -2.83694982e-11]), array([7.04018815e-25]), 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: [2.93296258 2.93801579 2.94030738] Fitting Results: (array([ 2.94213558, -0.24926639]), array([8.16521568e-08]), 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: [17.98934675 17.91800363 17.90199245] Fitting Results: (array([17.87419589, 3.07861698]), array([2.97588623e-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: [4.42969088 4.42969088 4.42969088] Fitting Results: (array([ 4.42969088e+00, -8.04080913e-10, 2.06693783e-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: [2.93296258 2.93801579 2.94030738] Fitting Results: (array([ 2.94328865, -0.5134415 , 0.7039132 ]), 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: [17.98934675 17.91800363 17.90199245] Fitting Results: (array([17.89620881, -1.96469962, 13.43827235]), 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: [4.42969088 4.42969088 4.42969088] Fitting Results: (array([ 4.42969088e+00, -4.48733511e-10, 3.13351864e-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: [2.93296258 2.93801579 2.94030738] Fitting Results: (array([ 2.94310529, -0.3924249 , 1.06714634]), 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: [17.98934675 17.91800363 17.90199245] Fitting Results: (array([17.89270835, 0.34560508, 20.37268691]), 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: [4.42969088 4.42969088 4.42969088] Fitting Results: (array([ 4.42969088e+00, -3.33103265e-10, 6.52640477e-09]), 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: [2.93296258 2.93801579 2.94030738] Fitting Results: (array([ 2.9429895 , -0.35304606, 2.22262248]), 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: [17.98934675 17.91800363 17.90199245] Fitting Results: (array([17.89049779, 1.09737902, 42.43166117]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[4.429690879629848, 4.429690879632809], [4.4296908796311225], [4.429690879634506], [4.4296908796339665], [4.429690879633628]] Formation Energy Fits By Size: [[2.9417032589100476, 2.942711670962228], [2.9421355849756696], [2.943288648992087], [2.9431052905142465], [2.942989498772525]] Relaxation Volume Fits By Size: [[17.8659424309418, 17.885193832767317], [17.874195885262274], [17.896208810100482], [17.8927083484317], [17.89049779041313]] [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" 4.429690879632809 "source-unit" "eV" "source-std-uncert-value" 1.9821045498254517e-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" [ "diamond" ] } "host-a" { "source-value" 5.431000001728535 "source-unit" "angstrom" } "host-b" { "source-value" 5.431000001728535 "source-unit" "angstrom" } "host-c" { "source-value" 5.431000001728535 "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" 4.629999999936001 "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" 5.431000001728535 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431000001728535 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431000001728535 "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" 2.942711670962228 "source-unit" "eV" "source-std-uncert-value" 0.0005769814344313264 } "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" 5.431000001728535 "source-unit" "angstrom" } "host-b" { "source-value" 5.431000001728535 "source-unit" "angstrom" } "host-c" { "source-value" 5.431000001728535 "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" 4.629999999936001 "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" 5.431000001728535 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431000001728535 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431000001728535 "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" 17.885193832767317 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015327125102691257 } "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" 5.431000001728535 "source-unit" "angstrom" } "host-b" { "source-value" 5.431000001728535 "source-unit" "angstrom" } "host-c" { "source-value" 5.431000001728535 "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" ] } } ]